Download citation
Download citation
link to html
Ten isostructural single-crystal diffraction studies of mixed cation Ca/Sr salt forms of the salicylate anion are presented, namely catena-poly[[di­aqua­calcium(II)/strontium(II)]-­bis­(μ2-2-hy­droxy­benzoato)], [Ca1–xSrx(C7H5O3)2(H2O)2]n, where x = 0, 0.041, 0.083, 0.165, 0.306, 0.529, 0.632, 0.789, 0.835 and 1. The structure of an isostructural Sr/Ba species, namely catena-poly[[di­aqua­strontium(II)/barium(II)]-­bis­(μ2-2-hy­droxy­benzoato)], [Sr0.729Ba0.271(C7H5O3)2(H2O)2], is also described. The Ca/Sr structures form a series where, with increasing Sr content, the unit cell expands in both the crystallographic a and c directions (by 1.80 and 3.18%, respectively), but contracts slightly in the b direction (−0.31%). The largest percentage structural expansion lies parallel to the direction of propagation of the one-dimensional coordination polymer that is the primary structural feature. This structural expansion is thus associated with increased M—O distances. Aqueous solubility measurements show that solubility generally increases with increasing Sr content. Thus, tuning the composition of these mixed counter-ion salt forms leads to systematic structural changes and allows solubility to be tuned to values between those for the pure Ca and Sr species.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617018265/eg3233sup1.cif
Contains datablocks CaSal, CaSr9010, CaSr8020, CaSr7030, CaSr6040, CaSr5050, CaSr3070, CaSr2080, CaSr1090, Sr100, SrBa, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018265/eg3233CaSalsup2.hkl
Contains datablock CaSal

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018265/eg3233CaSr9010sup3.hkl
Contains datablock CaSr9010

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018265/eg3233CaSr8020sup4.hkl
Contains datablock CaSr8020

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018265/eg3233CaSr7030sup5.hkl
Contains datablock CaSr7030

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018265/eg3233CaSr6040sup6.hkl
Contains datablock CaSr6040

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018265/eg3233CaSr5050sup7.hkl
Contains datablock CaSr5050

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018265/eg3233CaSr3070sup8.hkl
Contains datablock CaSr3070

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018265/eg3233CaSr2080sup9.hkl
Contains datablock CaSr2080

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018265/eg3233CaSr1090sup10.hkl
Contains datablock CaSr1090

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018265/eg3233Sr100sup11.hkl
Contains datablock Sr100

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617018265/eg3233SrBasup12.hkl
Contains datablock SrBa

CCDC references: 1812827; 1812826; 1812825; 1812824; 1812823; 1812822; 1812821; 1812820; 1812819; 1812818; 1812817

Computing details top

For all structures, data collection: CrysAlis PRO (Agilent, 2014); cell refinement: CrysAlis PRO (Agilent, 2014); data reduction: CrysAlis PRO (Agilent, 2014); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).

catena-Poly[[diaquacalcium(II)]-bis(µ2-2-hydroxybenzoato)] (CaSal) top
Crystal data top
[Ca(C7H5O3)2(H2O)2]F(000) = 728
Mr = 350.33Dx = 1.618 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 16.4233 (14) ÅCell parameters from 3540 reflections
b = 11.5002 (9) Åθ = 3.4–30.3°
c = 7.6203 (6) ŵ = 0.48 mm1
β = 91.914 (7)°T = 150 K
V = 1438.5 (2) Å3Prism, colourless
Z = 40.30 × 0.25 × 0.10 mm
Data collection top
Oxford Diffraction Xcalibur E
diffractometer
1489 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.027
ω scansθmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan
(CrysAlis PRO; Oxford Diffraction, 2010)
h = 2119
Tmin = 0.914, Tmax = 1.000k = 1414
6630 measured reflectionsl = 99
1638 independent reflections
Refinement top
Refinement on F22 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.027H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.068 w = 1/[σ2(Fo2) + (0.0296P)2 + 1.0416P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
1638 reflectionsΔρmax = 0.34 e Å3
117 parametersΔρmin = 0.20 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ca10.50000.45083 (3)0.25000.01114 (11)
O10.25618 (6)0.25378 (9)0.26849 (13)0.0177 (2)
O20.37861 (6)0.40061 (8)0.26911 (12)0.0153 (2)
O30.45483 (6)0.39842 (8)0.03573 (12)0.0148 (2)
O1W0.39906 (6)0.32390 (9)0.37242 (13)0.0196 (2)
C10.30186 (8)0.18870 (11)0.15844 (16)0.0135 (3)
C20.27321 (9)0.07827 (12)0.11389 (17)0.0180 (3)
H20.22250.05180.15500.022*
C30.31936 (9)0.00752 (12)0.00916 (18)0.0206 (3)
H30.30050.06850.01910.025*
C40.39285 (9)0.04591 (12)0.05540 (19)0.0201 (3)
H40.42440.00390.12570.024*
C50.41968 (8)0.15710 (11)0.01649 (17)0.0164 (3)
H50.46920.18420.06300.020*
C60.37466 (8)0.23026 (11)0.09084 (16)0.0126 (3)
C70.40414 (8)0.34989 (11)0.13286 (16)0.0116 (3)
H1O0.2805 (13)0.3137 (18)0.288 (3)0.041 (6)*
H1W0.3577 (10)0.2942 (16)0.336 (2)0.037 (5)*
H2W0.3917 (12)0.3364 (16)0.481 (2)0.035 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ca10.01109 (19)0.01165 (18)0.01080 (19)0.0000.00189 (13)0.000
O10.0145 (5)0.0186 (5)0.0203 (5)0.0045 (4)0.0060 (4)0.0023 (4)
O20.0163 (5)0.0156 (5)0.0143 (5)0.0024 (4)0.0034 (4)0.0028 (4)
O30.0149 (5)0.0144 (4)0.0154 (5)0.0032 (3)0.0037 (4)0.0011 (4)
O1W0.0171 (6)0.0261 (6)0.0156 (5)0.0084 (4)0.0024 (4)0.0007 (4)
C10.0134 (7)0.0158 (6)0.0111 (6)0.0005 (5)0.0005 (5)0.0016 (5)
C20.0189 (7)0.0187 (7)0.0164 (6)0.0074 (5)0.0007 (5)0.0035 (5)
C30.0302 (8)0.0141 (6)0.0173 (7)0.0054 (6)0.0030 (6)0.0004 (6)
C40.0259 (8)0.0161 (7)0.0185 (7)0.0022 (5)0.0027 (6)0.0032 (6)
C50.0154 (7)0.0180 (7)0.0158 (6)0.0002 (5)0.0023 (5)0.0006 (5)
C60.0141 (6)0.0122 (6)0.0116 (6)0.0014 (5)0.0012 (5)0.0013 (5)
C70.0098 (6)0.0133 (6)0.0116 (6)0.0008 (4)0.0014 (4)0.0015 (5)
Geometric parameters (Å, º) top
Ca1—O1Wi2.3761 (10)O3—C71.2624 (15)
Ca1—O1W2.3761 (10)O3—Ca1ii2.4781 (9)
Ca1—O32.4005 (9)O1W—H1W0.819 (15)
Ca1—O3i2.4005 (9)O1W—H2W0.842 (15)
Ca1—O3ii2.4781 (9)C1—C21.3924 (18)
Ca1—O3iii2.4781 (9)C1—C61.4016 (18)
Ca1—O2ii2.6333 (9)C2—C31.383 (2)
Ca1—O2iii2.6333 (9)C2—H20.9500
Ca1—C7ii2.9041 (13)C3—C41.390 (2)
Ca1—C7iii2.9041 (13)C3—H30.9500
Ca1—Ca1ii3.9745 (4)C4—C51.3814 (19)
Ca1—Ca1iv3.9745 (4)C4—H40.9500
Ca1—H2W2.789 (17)C5—C61.4013 (18)
O1—C11.3669 (16)C5—H50.9500
O1—H1O0.81 (2)C6—C71.4898 (17)
O2—C71.2740 (15)C7—Ca1ii2.9041 (13)
O2—Ca1ii2.6333 (9)
O1Wi—Ca1—O1W104.19 (5)O1Wi—Ca1—Ca1iv121.93 (3)
O1Wi—Ca1—O373.88 (3)O1W—Ca1—Ca1iv79.67 (3)
O1W—Ca1—O388.24 (3)O3—Ca1—Ca1iv161.97 (2)
O1Wi—Ca1—O3i88.24 (3)O3i—Ca1—Ca1iv36.10 (2)
O1W—Ca1—O3i73.88 (3)O3ii—Ca1—Ca1iv115.02 (3)
O3—Ca1—O3i150.92 (5)O3iii—Ca1—Ca1iv34.80 (2)
O1Wi—Ca1—O3ii88.94 (3)O2ii—Ca1—Ca1iv74.82 (2)
O1W—Ca1—O3ii151.41 (3)O2iii—Ca1—Ca1iv83.84 (2)
O3—Ca1—O3ii70.90 (3)C7ii—Ca1—Ca1iv93.02 (3)
O3i—Ca1—O3ii132.73 (3)C7iii—Ca1—Ca1iv59.88 (3)
O1Wi—Ca1—O3iii151.41 (3)Ca1ii—Ca1—Ca1iv146.93 (2)
O1W—Ca1—O3iii88.94 (3)O1Wi—Ca1—H2W112.3 (4)
O3—Ca1—O3iii132.73 (3)O1W—Ca1—H2W16.4 (3)
O3i—Ca1—O3iii70.90 (3)O3—Ca1—H2W104.1 (3)
O3ii—Ca1—O3iii91.21 (4)O3i—Ca1—H2W61.3 (4)
O1Wi—Ca1—O2ii84.30 (3)O3ii—Ca1—H2W156.4 (4)
O1W—Ca1—O2ii153.69 (3)O3iii—Ca1—H2W75.2 (4)
O3—Ca1—O2ii118.07 (3)O2ii—Ca1—H2W137.7 (3)
O3i—Ca1—O2ii81.68 (3)O2iii—Ca1—H2W82.7 (4)
O3ii—Ca1—O2ii51.10 (3)C7ii—Ca1—H2W153.4 (3)
O3iii—Ca1—O2ii73.75 (3)C7iii—Ca1—H2W81.4 (4)
O1Wi—Ca1—O2iii153.69 (3)Ca1ii—Ca1—H2W135.9 (4)
O1W—Ca1—O2iii84.30 (3)Ca1iv—Ca1—H2W63.3 (3)
O3—Ca1—O2iii81.68 (3)C1—O1—H1O107.4 (15)
O3i—Ca1—O2iii118.07 (3)C7—O2—Ca1ii88.94 (7)
O3ii—Ca1—O2iii73.75 (3)C7—O3—Ca1150.77 (8)
O3iii—Ca1—O2iii51.10 (3)C7—O3—Ca1ii96.42 (7)
O2ii—Ca1—O2iii99.10 (4)Ca1—O3—Ca1ii109.10 (3)
O1Wi—Ca1—C7ii90.01 (4)Ca1—O1W—H1W134.2 (13)
O1W—Ca1—C7ii165.80 (4)Ca1—O1W—H2W110.8 (13)
O3—Ca1—C7ii95.75 (3)H1W—O1W—H2W108.3 (18)
O3i—Ca1—C7ii107.23 (3)O1—C1—C2117.45 (12)
O3ii—Ca1—C7ii25.59 (3)O1—C1—C6122.09 (11)
O3iii—Ca1—C7ii78.33 (3)C2—C1—C6120.46 (12)
O2ii—Ca1—C7ii26.01 (3)C3—C2—C1119.33 (13)
O2iii—Ca1—C7ii82.80 (3)C3—C2—H2120.3
O1Wi—Ca1—C7iii165.80 (4)C1—C2—H2120.3
O1W—Ca1—C7iii90.01 (4)C2—C3—C4121.08 (13)
O3—Ca1—C7iii107.23 (3)C2—C3—H3119.5
O3i—Ca1—C7iii95.75 (3)C4—C3—H3119.5
O3ii—Ca1—C7iii78.33 (3)C5—C4—C3119.50 (13)
O3iii—Ca1—C7iii25.59 (3)C5—C4—H4120.3
O2ii—Ca1—C7iii82.80 (3)C3—C4—H4120.3
O2iii—Ca1—C7iii26.01 (3)C4—C5—C6120.68 (13)
C7ii—Ca1—C7iii75.79 (5)C4—C5—H5119.7
O1Wi—Ca1—Ca1ii79.68 (3)C6—C5—H5119.7
O1W—Ca1—Ca1ii121.93 (3)C5—C6—C1118.88 (12)
O3—Ca1—Ca1ii36.10 (2)C5—C6—C7120.39 (12)
O3i—Ca1—Ca1ii161.97 (2)C1—C6—C7120.73 (11)
O3ii—Ca1—Ca1ii34.80 (2)O3—C7—O2121.12 (11)
O3iii—Ca1—Ca1ii115.02 (3)O3—C7—C6119.88 (11)
O2ii—Ca1—Ca1ii83.84 (2)O2—C7—C6118.98 (11)
O2iii—Ca1—Ca1ii74.82 (2)O3—C7—Ca1ii57.99 (6)
C7ii—Ca1—Ca1ii59.88 (3)O2—C7—Ca1ii65.04 (7)
C7iii—Ca1—Ca1ii93.02 (3)C6—C7—Ca1ii164.53 (9)
O1—C1—C2—C3177.15 (12)Ca1ii—O3—C7—O216.52 (13)
C6—C1—C2—C33.2 (2)Ca1—O3—C7—C646.8 (2)
C1—C2—C3—C41.5 (2)Ca1ii—O3—C7—C6162.11 (10)
C2—C3—C4—C50.9 (2)Ca1—O3—C7—Ca1ii151.07 (18)
C3—C4—C5—C61.6 (2)Ca1ii—O2—C7—O315.42 (12)
C4—C5—C6—C10.08 (19)Ca1ii—O2—C7—C6163.22 (10)
C4—C5—C6—C7179.75 (12)C5—C6—C7—O320.62 (18)
O1—C1—C6—C5177.86 (11)C1—C6—C7—O3159.71 (12)
C2—C1—C6—C52.53 (19)C5—C6—C7—O2158.04 (12)
O1—C1—C6—C71.81 (19)C1—C6—C7—O221.63 (18)
C2—C1—C6—C7177.80 (12)C5—C6—C7—Ca1ii56.9 (4)
Ca1—O3—C7—O2134.55 (14)C1—C6—C7—Ca1ii122.8 (3)
Symmetry codes: (i) x+1, y, z1/2; (ii) x+1, y+1, z; (iii) x, y+1, z1/2; (iv) x+1, y+1, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O20.81 (2)1.90 (2)2.6256 (13)148 (2)
O1W—H1W···O1v0.82 (2)2.03 (2)2.8391 (14)169 (2)
O1W—H2W···O2vi0.84 (2)2.05 (2)2.8795 (14)169 (2)
Symmetry codes: (v) x+1/2, y+1/2, z; (vi) x, y, z1.
catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ2-2-hydroxybenzoato)] (CaSr9010) top
Crystal data top
[Ca0.96Sr0.04(C7H5O3)2(H2O)2]F(000) = 731
Mr = 352.27Dx = 1.624 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 16.4335 (7) ÅCell parameters from 11617 reflections
b = 11.4974 (4) Åθ = 3.4–29.5°
c = 7.6301 (3) ŵ = 0.61 mm1
β = 91.778 (4)°T = 150 K
V = 1440.96 (10) Å3Prism, colourless
Z = 40.30 × 0.22 × 0.08 mm
Data collection top
Oxford Diffraction Xcalibur E
diffractometer
1582 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.036
ω scansθmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan
(CrysAlis PRO; Oxford Diffraction, 2010)
h = 2121
Tmin = 0.818, Tmax = 1.000k = 1414
16338 measured reflectionsl = 99
1640 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.021H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.055 w = 1/[σ2(Fo2) + (0.0272P)2 + 0.9927P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max < 0.001
1640 reflectionsΔρmax = 0.29 e Å3
118 parametersΔρmin = 0.21 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sr10.50000.44977 (2)0.25000.01035 (10)0.041 (2)
Ca10.50000.44977 (2)0.25000.01035 (10)0.959 (2)
O10.25621 (5)0.25393 (7)0.26840 (10)0.01890 (18)
O20.37837 (4)0.40042 (6)0.26872 (9)0.01685 (18)
O30.45479 (4)0.39796 (6)0.03611 (10)0.01647 (17)
O1W0.39881 (5)0.32319 (7)0.37328 (11)0.02102 (19)
C10.30173 (6)0.18873 (9)0.15848 (13)0.0145 (2)
C20.27303 (7)0.07831 (9)0.11382 (14)0.0187 (2)
H20.22220.05200.15480.022*
C30.31912 (7)0.00729 (9)0.00925 (15)0.0216 (2)
H30.30020.06870.01890.026*
C40.39272 (7)0.04548 (9)0.05531 (15)0.0215 (2)
H40.42430.00440.12550.026*
C50.41952 (7)0.15686 (9)0.01624 (14)0.0176 (2)
H50.46900.18400.06270.021*
C60.37455 (6)0.23004 (8)0.09104 (13)0.0136 (2)
C70.40399 (6)0.34951 (8)0.13303 (13)0.0129 (2)
H1O0.2824 (11)0.3190 (16)0.286 (2)0.042 (5)*
H1W0.3548 (11)0.2929 (15)0.334 (2)0.044 (5)*
H2W0.3914 (10)0.3352 (14)0.483 (2)0.037 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.01016 (15)0.01078 (14)0.01022 (15)0.0000.00204 (9)0.000
Ca10.01016 (15)0.01078 (14)0.01022 (15)0.0000.00204 (9)0.000
O10.0163 (4)0.0196 (4)0.0212 (4)0.0039 (3)0.0068 (3)0.0021 (3)
O20.0179 (4)0.0163 (4)0.0165 (4)0.0021 (3)0.0038 (3)0.0025 (3)
O30.0163 (4)0.0154 (4)0.0180 (4)0.0034 (3)0.0046 (3)0.0007 (3)
O1W0.0187 (4)0.0272 (4)0.0173 (4)0.0072 (3)0.0031 (3)0.0015 (3)
C10.0151 (5)0.0161 (5)0.0124 (4)0.0009 (4)0.0004 (4)0.0020 (4)
C20.0205 (5)0.0183 (5)0.0172 (5)0.0071 (4)0.0006 (4)0.0027 (4)
C30.0317 (6)0.0147 (5)0.0183 (5)0.0062 (4)0.0022 (4)0.0002 (4)
C40.0278 (6)0.0169 (5)0.0201 (5)0.0023 (4)0.0025 (4)0.0036 (4)
C50.0179 (5)0.0180 (5)0.0171 (5)0.0002 (4)0.0024 (4)0.0001 (4)
C60.0144 (5)0.0131 (4)0.0131 (4)0.0013 (4)0.0002 (4)0.0009 (4)
C70.0110 (4)0.0134 (4)0.0142 (4)0.0004 (3)0.0004 (3)0.0012 (3)
Geometric parameters (Å, º) top
Sr1—O1Wi2.3814 (8)O3—C71.2620 (12)
Sr1—O1W2.3814 (8)O3—Ca1ii2.4910 (7)
Sr1—O3i2.4027 (7)O3—Sr1ii2.4910 (7)
Sr1—O32.4027 (7)O1W—H1W0.864 (19)
Sr1—O3ii2.4910 (7)O1W—H2W0.853 (18)
Sr1—O3iii2.4910 (7)C1—C21.3929 (14)
Sr1—O2ii2.6458 (7)C1—C61.4002 (14)
Sr1—O2iii2.6458 (7)C2—C31.3838 (16)
Sr1—C7ii2.9198 (10)C2—H20.9500
Sr1—C7iii2.9198 (10)C3—C41.3911 (17)
Sr1—Sr1ii3.9861 (2)C3—H30.9500
Sr1—Ca1ii3.9861 (2)C4—C51.3836 (15)
Sr1—H2W2.807 (17)C4—H40.9500
O1—C11.3652 (12)C5—C61.4007 (14)
O1—H1O0.872 (18)C5—H50.9500
O2—C71.2724 (12)C6—C71.4878 (13)
O2—Ca1ii2.6458 (7)C7—Ca1ii2.9197 (10)
O2—Sr1ii2.6458 (7)C7—Sr1ii2.9197 (10)
O1Wi—Sr1—O1W104.66 (4)O3iii—Sr1—Ca1ii114.49 (2)
O1Wi—Sr1—O3i88.60 (3)O2ii—Sr1—Ca1ii83.423 (17)
O1W—Sr1—O3i73.82 (3)O2iii—Sr1—Ca1ii74.766 (17)
O1Wi—Sr1—O373.82 (3)C7ii—Sr1—Ca1ii59.63 (2)
O1W—Sr1—O388.60 (3)C7iii—Sr1—Ca1ii92.72 (2)
O3i—Sr1—O3151.29 (4)Sr1ii—Sr1—Ca1ii0.000 (7)
O1Wi—Sr1—O3ii88.87 (3)O1Wi—Sr1—H2W112.7 (3)
O1W—Sr1—O3ii151.49 (3)O1W—Sr1—H2W16.4 (4)
O3i—Sr1—O3ii132.47 (3)O3i—Sr1—H2W61.1 (4)
O3—Sr1—O3ii70.93 (3)O3—Sr1—H2W104.5 (4)
O1Wi—Sr1—O3iii151.49 (3)O3ii—Sr1—H2W156.3 (3)
O1W—Sr1—O3iii88.87 (3)O3iii—Sr1—H2W75.2 (3)
O3i—Sr1—O3iii70.93 (3)O2ii—Sr1—H2W137.5 (4)
O3—Sr1—O3iii132.47 (3)O2iii—Sr1—H2W82.7 (3)
O3ii—Sr1—O3iii90.69 (4)C7ii—Sr1—H2W153.0 (4)
O1Wi—Sr1—O2ii84.25 (3)C7iii—Sr1—H2W81.4 (3)
O1W—Sr1—O2ii153.63 (3)Sr1ii—Sr1—H2W136.3 (4)
O3i—Sr1—O2ii81.77 (2)Ca1ii—Sr1—H2W136.3 (4)
O3—Sr1—O2ii117.77 (2)C1—O1—H1O106.9 (12)
O3ii—Sr1—O2ii50.76 (2)C7—O2—Ca1ii89.20 (6)
O3iii—Sr1—O2ii73.59 (2)C7—O2—Sr1ii89.20 (6)
O1Wi—Sr1—O2iii153.63 (3)Ca1ii—O2—Sr1ii0.0
O1W—Sr1—O2iii84.25 (3)C7—O3—Sr1150.54 (7)
O3i—Sr1—O2iii117.76 (2)C7—O3—Ca1ii96.64 (6)
O3—Sr1—O2iii81.77 (2)Sr1—O3—Ca1ii109.1
O3ii—Sr1—O2iii73.59 (2)C7—O3—Sr1ii96.64 (6)
O3iii—Sr1—O2iii50.76 (2)Sr1—O3—Sr1ii109.07 (3)
O2ii—Sr1—O2iii98.76 (3)Ca1ii—O3—Sr1ii0.0
O1Wi—Sr1—C7ii89.90 (3)Sr1—O1W—H1W133.8 (11)
O1W—Sr1—C7ii165.45 (3)Sr1—O1W—H2W111.4 (11)
O3i—Sr1—C7ii107.12 (3)H1W—O1W—H2W107.9 (15)
O3—Sr1—C7ii95.60 (3)O1—C1—C2117.57 (9)
O3ii—Sr1—C7ii25.43 (3)O1—C1—C6122.02 (9)
O3iii—Sr1—C7ii78.00 (3)C2—C1—C6120.40 (10)
O2ii—Sr1—C7ii25.83 (2)C3—C2—C1119.44 (10)
O2iii—Sr1—C7ii82.58 (3)C3—C2—H2120.3
O1Wi—Sr1—C7iii165.45 (3)C1—C2—H2120.3
O1W—Sr1—C7iii89.90 (3)C2—C3—C4121.03 (10)
O3i—Sr1—C7iii95.60 (3)C2—C3—H3119.5
O3—Sr1—C7iii107.12 (3)C4—C3—H3119.5
O3ii—Sr1—C7iii78.00 (3)C5—C4—C3119.35 (10)
O3iii—Sr1—C7iii25.43 (3)C5—C4—H4120.3
O2ii—Sr1—C7iii82.58 (3)C3—C4—H4120.3
O2iii—Sr1—C7iii25.83 (2)C4—C5—C6120.78 (10)
C7ii—Sr1—C7iii75.55 (4)C4—C5—H5119.6
O1Wi—Sr1—Sr1ii79.62 (2)C6—C5—H5119.6
O1W—Sr1—Sr1ii122.30 (2)C1—C6—C5118.91 (9)
O3i—Sr1—Sr1ii161.918 (18)C1—C6—C7120.66 (9)
O3—Sr1—Sr1ii36.203 (17)C5—C6—C7120.43 (9)
O3ii—Sr1—Sr1ii34.729 (16)O3—C7—O2121.02 (9)
O3iii—Sr1—Sr1ii114.49 (2)O3—C7—C6119.87 (9)
O2ii—Sr1—Sr1ii83.423 (17)O2—C7—C6119.10 (9)
O2iii—Sr1—Sr1ii74.766 (17)O3—C7—Ca1ii57.93 (5)
C7ii—Sr1—Sr1ii59.63 (2)O2—C7—Ca1ii64.97 (5)
C7iii—Sr1—Sr1ii92.72 (2)C6—C7—Ca1ii164.70 (7)
O1Wi—Sr1—Ca1ii79.62 (2)O3—C7—Sr1ii57.93 (5)
O1W—Sr1—Ca1ii122.30 (2)O2—C7—Sr1ii64.97 (5)
O3i—Sr1—Ca1ii161.918 (18)C6—C7—Sr1ii164.70 (7)
O3—Sr1—Ca1ii36.203 (17)Ca1ii—C7—Sr1ii0.0
O3ii—Sr1—Ca1ii34.729 (16)
O1—C1—C2—C3177.05 (9)Sr1ii—O3—C7—Ca1ii0.0
C6—C1—C2—C33.26 (15)Sr1—O3—C7—Sr1ii151.02 (14)
C1—C2—C3—C41.53 (16)Ca1ii—O3—C7—Sr1ii0.0
C2—C3—C4—C50.95 (17)Ca1ii—O2—C7—O315.32 (9)
C3—C4—C5—C61.72 (17)Sr1ii—O2—C7—O315.32 (9)
O1—C1—C6—C5177.84 (9)Ca1ii—O2—C7—C6163.42 (8)
C2—C1—C6—C52.49 (15)Sr1ii—O2—C7—C6163.42 (8)
O1—C1—C6—C71.91 (14)Sr1ii—O2—C7—Ca1ii0.0
C2—C1—C6—C7177.76 (9)Ca1ii—O2—C7—Sr1ii0.0
C4—C5—C6—C10.02 (15)C1—C6—C7—O3159.70 (9)
C4—C5—C6—C7179.73 (10)C5—C6—C7—O320.55 (14)
Sr1—O3—C7—O2134.61 (11)C1—C6—C7—O221.55 (14)
Ca1ii—O3—C7—O216.41 (10)C5—C6—C7—O2158.20 (10)
Sr1ii—O3—C7—O216.41 (10)C1—C6—C7—Ca1ii123.1 (2)
Sr1—O3—C7—C646.66 (18)C5—C6—C7—Ca1ii56.7 (3)
Ca1ii—O3—C7—C6162.32 (7)C1—C6—C7—Sr1ii123.1 (2)
Sr1ii—O3—C7—C6162.32 (7)C5—C6—C7—Sr1ii56.7 (3)
Sr1—O3—C7—Ca1ii151.02 (14)
Symmetry codes: (i) x+1, y, z1/2; (ii) x+1, y+1, z; (iii) x, y+1, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O20.872 (18)1.842 (19)2.6204 (10)147.6 (16)
O1W—H1W···O1iv0.864 (19)1.981 (19)2.8361 (11)169.8 (16)
O1W—H2W···O2v0.853 (18)2.043 (18)2.8820 (11)167.6 (15)
Symmetry codes: (iv) x+1/2, y+1/2, z; (v) x, y, z1.
catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ2-2-hydroxybenzoato)] (CaSr8020) top
Crystal data top
[Ca0.92Sr0.08(C7H5O3)2(H2O)2]F(000) = 734
Mr = 354.25Dx = 1.632 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 16.4344 (3) ÅCell parameters from 11379 reflections
b = 11.4853 (2) Åθ = 3.4–30.4°
c = 7.6417 (2) ŵ = 0.75 mm1
β = 91.785 (2)°T = 150 K
V = 1441.70 (5) Å3Prism, colourless
Z = 40.35 × 0.28 × 0.08 mm
Data collection top
Oxford Diffraction Xcalibur E
diffractometer
1568 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.030
ω scansθmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan
(CrysAlis PRO; Oxford Diffraction, 2010)
h = 2121
Tmin = 0.802, Tmax = 1.000k = 1414
16552 measured reflectionsl = 99
1642 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.021H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.053 w = 1/[σ2(Fo2) + (0.0238P)2 + 1.0809P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
1642 reflectionsΔρmax = 0.31 e Å3
118 parametersΔρmin = 0.23 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sr10.50000.44923 (2)0.25000.01030 (10)0.083 (2)
Ca10.50000.44923 (2)0.25000.01030 (10)0.917 (2)
O10.25630 (5)0.25391 (7)0.26823 (11)0.01854 (19)
O20.37832 (5)0.40026 (7)0.26855 (10)0.01658 (18)
O30.45479 (5)0.39771 (7)0.03630 (10)0.01642 (18)
O1W0.39865 (5)0.32276 (8)0.37365 (12)0.0213 (2)
C10.30175 (6)0.18861 (9)0.15851 (13)0.0141 (2)
C20.27301 (7)0.07823 (10)0.11382 (14)0.0183 (2)
H20.22220.05190.15490.022*
C30.31889 (8)0.00733 (10)0.00931 (15)0.0214 (3)
H30.29980.06870.01910.026*
C40.39251 (8)0.04538 (10)0.05506 (16)0.0215 (3)
H40.42400.00470.12510.026*
C50.41944 (7)0.15671 (10)0.01621 (14)0.0171 (2)
H50.46890.18390.06270.021*
C60.37448 (6)0.22991 (9)0.09118 (13)0.0133 (2)
C70.40395 (6)0.34932 (9)0.13318 (13)0.0129 (2)
H1O0.2813 (11)0.3191 (16)0.288 (2)0.039 (5)*
H1W0.3551 (12)0.2915 (16)0.339 (2)0.043 (5)*
H2W0.3914 (11)0.3337 (15)0.481 (3)0.043 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.00968 (14)0.01105 (15)0.01028 (15)0.0000.00222 (9)0.000
Ca10.00968 (14)0.01105 (15)0.01028 (15)0.0000.00222 (9)0.000
O10.0159 (4)0.0194 (4)0.0207 (4)0.0038 (3)0.0065 (3)0.0023 (3)
O20.0174 (4)0.0164 (4)0.0161 (4)0.0018 (3)0.0038 (3)0.0029 (3)
O30.0156 (4)0.0154 (4)0.0186 (4)0.0035 (3)0.0049 (3)0.0004 (3)
O1W0.0182 (4)0.0283 (5)0.0176 (4)0.0069 (3)0.0036 (3)0.0018 (3)
C10.0147 (5)0.0159 (5)0.0117 (5)0.0006 (4)0.0001 (4)0.0020 (4)
C20.0196 (5)0.0187 (5)0.0165 (5)0.0071 (4)0.0007 (4)0.0029 (4)
C30.0309 (6)0.0146 (5)0.0186 (6)0.0063 (5)0.0024 (5)0.0004 (4)
C40.0280 (6)0.0173 (5)0.0193 (6)0.0020 (5)0.0025 (5)0.0036 (4)
C50.0176 (5)0.0173 (5)0.0165 (5)0.0002 (4)0.0030 (4)0.0000 (4)
C60.0136 (5)0.0130 (5)0.0131 (5)0.0010 (4)0.0004 (4)0.0010 (4)
C70.0104 (4)0.0142 (5)0.0140 (5)0.0006 (4)0.0008 (4)0.0013 (4)
Geometric parameters (Å, º) top
Sr1—O1Wi2.3830 (9)O3—C71.2624 (13)
Sr1—O1W2.3830 (9)O3—Ca1ii2.4968 (8)
Sr1—O32.4062 (8)O3—Sr1ii2.4968 (8)
Sr1—O3i2.4062 (8)O1W—H1W0.85 (2)
Sr1—O3ii2.4968 (8)O1W—H2W0.836 (19)
Sr1—O3iii2.4968 (8)C1—C21.3917 (15)
Sr1—O2ii2.6506 (8)C1—C61.3989 (15)
Sr1—O2iii2.6506 (8)C2—C31.3809 (17)
Sr1—C7ii2.9247 (11)C2—H20.9500
Sr1—C7iii2.9247 (11)C3—C41.3907 (17)
Sr1—Sr1ii3.9949 (2)C3—H30.9500
Sr1—Ca1ii3.9949 (2)C4—C51.3824 (16)
Sr1—H2W2.805 (18)C4—H40.9500
O1—C11.3647 (13)C5—C61.4015 (15)
O1—H1O0.865 (18)C5—H50.9500
O2—C71.2716 (13)C6—C71.4862 (14)
O2—Ca1ii2.6505 (8)C7—Ca1ii2.9247 (11)
O2—Sr1ii2.6505 (8)C7—Sr1ii2.9247 (11)
O1Wi—Sr1—O1W104.89 (5)O3iii—Sr1—Ca1ii114.28 (2)
O1Wi—Sr1—O373.82 (3)O2ii—Sr1—Ca1ii83.294 (17)
O1W—Sr1—O388.79 (3)O2iii—Sr1—Ca1ii74.689 (17)
O1Wi—Sr1—O3i88.79 (3)C7ii—Sr1—Ca1ii59.55 (2)
O1W—Sr1—O3i73.82 (3)C7iii—Sr1—Ca1ii92.57 (2)
O3—Sr1—O3i151.53 (4)Sr1ii—Sr1—Ca1ii0.000 (7)
O1Wi—Sr1—O3ii88.84 (3)O1Wi—Sr1—H2W112.6 (4)
O1W—Sr1—O3ii151.47 (3)O1W—Sr1—H2W16.0 (4)
O3—Sr1—O3ii70.88 (3)O3—Sr1—H2W104.4 (4)
O3i—Sr1—O3ii132.36 (3)O3i—Sr1—H2W61.3 (4)
O1Wi—Sr1—O3iii151.47 (3)O3ii—Sr1—H2W156.3 (4)
O1W—Sr1—O3iii88.84 (3)O3iii—Sr1—H2W75.6 (4)
O3—Sr1—O3iii132.36 (3)O2ii—Sr1—H2W137.8 (4)
O3i—Sr1—O3iii70.88 (3)O2iii—Sr1—H2W82.9 (4)
O3ii—Sr1—O3iii90.48 (4)C7ii—Sr1—H2W153.3 (4)
O1Wi—Sr1—O2ii84.24 (3)C7iii—Sr1—H2W81.7 (4)
O1W—Sr1—O2ii153.57 (3)Sr1ii—Sr1—H2W136.2 (4)
O3—Sr1—O2ii117.64 (2)Ca1ii—Sr1—H2W136.2 (4)
O3i—Sr1—O2ii81.77 (2)C1—O1—H1O108.5 (12)
O3ii—Sr1—O2ii50.66 (2)C7—O2—Ca1ii89.25 (6)
O3iii—Sr1—O2ii73.47 (3)C7—O2—Sr1ii89.25 (6)
O1Wi—Sr1—O2iii153.57 (3)Ca1ii—O2—Sr1ii0.0
O1W—Sr1—O2iii84.24 (3)C7—O3—Sr1150.49 (7)
O3—Sr1—O2iii81.77 (2)C7—O3—Ca1ii96.62 (6)
O3i—Sr1—O2iii117.64 (2)Sr1—O3—Ca1ii109.1
O3ii—Sr1—O2iii73.47 (3)C7—O3—Sr1ii96.62 (6)
O3iii—Sr1—O2iii50.66 (2)Sr1—O3—Sr1ii109.12 (3)
O2ii—Sr1—O2iii98.58 (3)Ca1ii—O3—Sr1ii0.0
O1Wi—Sr1—C7ii89.84 (3)Sr1—O1W—H1W136.1 (12)
O1W—Sr1—C7ii165.27 (3)Sr1—O1W—H2W112.0 (12)
O3—Sr1—C7ii95.51 (3)H1W—O1W—H2W105.8 (16)
O3i—Sr1—C7ii107.04 (3)O1—C1—C2117.60 (10)
O3ii—Sr1—C7ii25.39 (3)O1—C1—C6122.00 (9)
O3iii—Sr1—C7ii77.84 (3)C2—C1—C6120.40 (10)
O2ii—Sr1—C7ii25.77 (3)C3—C2—C1119.46 (10)
O2iii—Sr1—C7ii82.45 (3)C3—C2—H2120.3
O1Wi—Sr1—C7iii165.27 (3)C1—C2—H2120.3
O1W—Sr1—C7iii89.84 (3)C2—C3—C4121.07 (10)
O3—Sr1—C7iii107.04 (3)C2—C3—H3119.5
O3i—Sr1—C7iii95.51 (3)C4—C3—H3119.5
O3ii—Sr1—C7iii77.84 (3)C5—C4—C3119.40 (11)
O3iii—Sr1—C7iii25.39 (3)C5—C4—H4120.3
O2ii—Sr1—C7iii82.45 (3)C3—C4—H4120.3
O2iii—Sr1—C7iii25.77 (3)C4—C5—C6120.63 (10)
C7ii—Sr1—C7iii75.42 (4)C4—C5—H5119.7
O1Wi—Sr1—Sr1ii79.60 (2)C6—C5—H5119.7
O1W—Sr1—Sr1ii122.44 (2)C1—C6—C5118.95 (10)
O3—Sr1—Sr1ii36.194 (18)C1—C6—C7120.66 (9)
O3i—Sr1—Sr1ii161.916 (19)C5—C6—C7120.39 (9)
O3ii—Sr1—Sr1ii34.688 (17)O3—C7—O2121.11 (10)
O3iii—Sr1—Sr1ii114.28 (2)O3—C7—C6119.79 (9)
O2ii—Sr1—Sr1ii83.294 (17)O2—C7—C6119.09 (9)
O2iii—Sr1—Sr1ii74.689 (17)O3—C7—Ca1ii57.99 (5)
C7ii—Sr1—Sr1ii59.55 (2)O2—C7—Ca1ii64.98 (5)
C7iii—Sr1—Sr1ii92.57 (2)C6—C7—Ca1ii164.81 (7)
O1Wi—Sr1—Ca1ii79.60 (2)O3—C7—Sr1ii57.99 (5)
O1W—Sr1—Ca1ii122.44 (2)O2—C7—Sr1ii64.98 (5)
O3—Sr1—Ca1ii36.194 (18)C6—C7—Sr1ii164.81 (7)
O3i—Sr1—Ca1ii161.916 (19)Ca1ii—C7—Sr1ii0.0
O3ii—Sr1—Ca1ii34.688 (17)
O1—C1—C2—C3177.19 (10)Sr1ii—O3—C7—Ca1ii0.0
C6—C1—C2—C33.20 (16)Sr1—O3—C7—Sr1ii150.97 (15)
C1—C2—C3—C41.38 (17)Ca1ii—O3—C7—Sr1ii0.0
C2—C3—C4—C51.13 (18)Ca1ii—O2—C7—O315.25 (10)
C3—C4—C5—C61.85 (17)Sr1ii—O2—C7—O315.25 (10)
O1—C1—C6—C5177.92 (10)Ca1ii—O2—C7—C6163.56 (8)
C2—C1—C6—C52.49 (15)Sr1ii—O2—C7—C6163.56 (8)
O1—C1—C6—C71.84 (15)Sr1ii—O2—C7—Ca1ii0.0
C2—C1—C6—C7177.75 (9)Ca1ii—O2—C7—Sr1ii0.0
C4—C5—C6—C10.05 (16)C1—C6—C7—O3159.75 (10)
C4—C5—C6—C7179.71 (10)C5—C6—C7—O320.50 (15)
Sr1—O3—C7—O2134.65 (12)C1—C6—C7—O221.43 (15)
Ca1ii—O3—C7—O216.32 (11)C5—C6—C7—O2158.32 (10)
Sr1ii—O3—C7—O216.32 (11)C1—C6—C7—Ca1ii123.1 (3)
Sr1—O3—C7—C646.55 (19)C5—C6—C7—Ca1ii56.6 (3)
Ca1ii—O3—C7—C6162.47 (8)C1—C6—C7—Sr1ii123.1 (3)
Sr1ii—O3—C7—C6162.47 (8)C5—C6—C7—Sr1ii56.6 (3)
Sr1—O3—C7—Ca1ii150.97 (15)
Symmetry codes: (i) x+1, y, z1/2; (ii) x+1, y+1, z; (iii) x, y+1, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O20.865 (18)1.857 (18)2.6165 (11)145.5 (16)
O1W—H1W···O1iv0.85 (2)2.00 (2)2.8350 (11)169.7 (17)
O1W—H2W···O2v0.836 (19)2.06 (2)2.8849 (12)166.8 (17)
Symmetry codes: (iv) x+1/2, y+1/2, z; (v) x, y, z1.
catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ2-2-hydroxybenzoato)] (CaSr7030) top
Crystal data top
[Ca0.83Sr0.17(C7H5O3)2(H2O)2]F(000) = 740
Mr = 358.18Dx = 1.632 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 16.4921 (10) ÅCell parameters from 2211 reflections
b = 11.5345 (8) Åθ = 3.4–30.1°
c = 7.6679 (5) ŵ = 1.01 mm1
β = 91.838 (6)°T = 150 K
V = 1457.90 (16) Å3Cut prism, colourless
Z = 40.26 × 0.22 × 0.12 mm
Data collection top
Oxford Diffraction Xcalibur E
diffractometer
1494 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.032
ω scansθmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan
(CrysAlis PRO; Oxford Diffraction, 2010)
h = 2118
Tmin = 0.896, Tmax = 1.000k = 1214
3241 measured reflectionsl = 99
1659 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.036H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.093 w = 1/[σ2(Fo2) + (0.0457P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.09(Δ/σ)max < 0.001
1659 reflectionsΔρmax = 0.37 e Å3
118 parametersΔρmin = 0.38 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sr10.50000.44817 (4)0.25000.01289 (17)0.165 (3)
Ca10.50000.44817 (4)0.25000.01289 (17)0.835 (3)
O10.25637 (7)0.25373 (13)0.26791 (18)0.0219 (3)
O20.37813 (7)0.39984 (12)0.26805 (17)0.0196 (3)
O30.45477 (7)0.39682 (12)0.03736 (17)0.0205 (3)
O1W0.39825 (8)0.32205 (14)0.3747 (2)0.0264 (4)
C10.30155 (10)0.18853 (17)0.1580 (2)0.0176 (4)
C20.27293 (11)0.07830 (19)0.1139 (2)0.0217 (4)
H20.22250.05200.15530.026*
C30.31847 (12)0.00760 (18)0.0095 (3)0.0238 (5)
H30.29930.06800.01890.029*
C40.39199 (13)0.04538 (18)0.0547 (3)0.0248 (5)
H40.42330.00440.12470.030*
C50.41889 (11)0.15622 (17)0.0154 (2)0.0203 (4)
H50.46830.18300.06150.024*
C60.37431 (10)0.22961 (17)0.0915 (2)0.0162 (4)
C70.40362 (10)0.34874 (16)0.1336 (2)0.0158 (4)
H1O0.2801 (18)0.321 (3)0.280 (4)0.056 (9)*
H1W0.3554 (16)0.290 (2)0.331 (3)0.046 (8)*
H2W0.3898 (16)0.329 (2)0.486 (4)0.046 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.0097 (2)0.0165 (3)0.0126 (2)0.0000.00114 (15)0.000
Ca10.0097 (2)0.0165 (3)0.0126 (2)0.0000.00114 (15)0.000
O10.0170 (6)0.0246 (8)0.0244 (7)0.0032 (6)0.0064 (5)0.0028 (6)
O20.0178 (6)0.0214 (8)0.0196 (7)0.0031 (6)0.0032 (5)0.0026 (6)
O30.0155 (6)0.0224 (8)0.0238 (7)0.0032 (5)0.0042 (5)0.0006 (6)
O1W0.0192 (7)0.0375 (9)0.0226 (8)0.0068 (7)0.0032 (6)0.0037 (7)
C10.0160 (8)0.0213 (10)0.0153 (8)0.0006 (8)0.0014 (7)0.0019 (8)
C20.0202 (9)0.0258 (10)0.0190 (9)0.0072 (8)0.0010 (7)0.0032 (9)
C30.0322 (10)0.0177 (10)0.0211 (10)0.0061 (9)0.0057 (8)0.0012 (9)
C40.0309 (11)0.0229 (11)0.0207 (10)0.0027 (8)0.0020 (9)0.0028 (8)
C50.0189 (8)0.0224 (10)0.0197 (9)0.0002 (8)0.0015 (7)0.0004 (8)
C60.0147 (8)0.0185 (9)0.0154 (8)0.0011 (7)0.0015 (7)0.0006 (8)
C70.0097 (7)0.0191 (9)0.0182 (9)0.0020 (7)0.0029 (7)0.0006 (8)
Geometric parameters (Å, º) top
Sr1—O1W2.3968 (15)O3—C71.266 (2)
Sr1—O1Wi2.3968 (15)O3—Ca1ii2.5166 (14)
Sr1—O32.4224 (13)O3—Sr1ii2.5166 (14)
Sr1—O3i2.4224 (13)O1W—H1W0.87 (3)
Sr1—O3ii2.5166 (14)O1W—H2W0.86 (3)
Sr1—O3iii2.5166 (14)C1—C21.394 (3)
Sr1—O2ii2.6739 (13)C1—C61.401 (2)
Sr1—O2iii2.6739 (13)C2—C31.381 (3)
Sr1—C7ii2.9529 (19)C2—H20.9500
Sr1—C7iii2.9529 (19)C3—C41.393 (3)
Sr1—Sr1ii4.0160 (4)C3—H30.9500
Sr1—Ca1ii4.0160 (4)C4—C51.383 (3)
Sr1—H2W2.87 (3)C4—H40.9500
O1—C11.368 (2)C5—C61.403 (3)
O1—H1O0.87 (3)C5—H50.9500
O2—C71.271 (2)C6—C71.489 (3)
O2—Ca1ii2.6740 (13)C7—Ca1ii2.9529 (19)
O2—Sr1ii2.6740 (13)C7—Sr1ii2.9529 (19)
O1W—Sr1—O1Wi105.26 (8)O3iii—Sr1—Ca1ii113.45 (4)
O1W—Sr1—O389.00 (5)O2ii—Sr1—Ca1ii82.95 (3)
O1Wi—Sr1—O373.78 (5)O2iii—Sr1—Ca1ii74.48 (3)
O1W—Sr1—O3i73.78 (5)C7ii—Sr1—Ca1ii59.45 (4)
O1Wi—Sr1—O3i89.00 (5)C7iii—Sr1—Ca1ii92.06 (4)
O3—Sr1—O3i151.69 (7)Sr1ii—Sr1—Ca1ii0.0
O1W—Sr1—O3ii151.52 (4)O1W—Sr1—H2W15.7 (6)
O1Wi—Sr1—O3ii89.05 (5)O1Wi—Sr1—H2W112.4 (6)
O3—Sr1—O3ii71.21 (5)O3—Sr1—H2W104.4 (6)
O3i—Sr1—O3ii132.03 (5)O3i—Sr1—H2W61.2 (5)
O1W—Sr1—O3iii89.05 (5)O3ii—Sr1—H2W156.4 (6)
O1Wi—Sr1—O3iii151.52 (5)O3iii—Sr1—H2W76.4 (6)
O3—Sr1—O3iii132.03 (5)O2ii—Sr1—H2W138.0 (6)
O3i—Sr1—O3iii71.21 (5)O2iii—Sr1—H2W83.4 (6)
O3ii—Sr1—O3iii89.46 (7)C7ii—Sr1—H2W153.4 (6)
O1W—Sr1—O2ii153.52 (5)C7iii—Sr1—H2W82.3 (6)
O1Wi—Sr1—O2ii84.31 (5)Sr1ii—Sr1—H2W136.4 (5)
O3—Sr1—O2ii117.47 (4)Ca1ii—Sr1—H2W136.4 (5)
O3i—Sr1—O2ii81.91 (4)C1—O1—H1O107.5 (19)
O3ii—Sr1—O2ii50.21 (4)C7—O2—Ca1ii89.62 (10)
O3iii—Sr1—O2ii73.04 (4)C7—O2—Sr1ii89.62 (10)
O1W—Sr1—O2iii84.31 (5)Ca1ii—O2—Sr1ii0.0
O1Wi—Sr1—O2iii153.52 (5)C7—O3—Sr1150.16 (12)
O3—Sr1—O2iii81.91 (4)C7—O3—Ca1ii97.05 (11)
O3i—Sr1—O2iii117.47 (4)Sr1—O3—Ca1ii108.8
O3ii—Sr1—O2iii73.04 (4)C7—O3—Sr1ii97.05 (11)
O3iii—Sr1—O2iii50.21 (4)Sr1—O3—Sr1ii108.79 (5)
O2ii—Sr1—O2iii98.07 (6)Ca1ii—O3—Sr1ii0.0
O1W—Sr1—C7ii164.87 (5)Sr1—O1W—H1W132.2 (17)
O1Wi—Sr1—C7ii89.87 (5)Sr1—O1W—H2W115.4 (18)
O3—Sr1—C7ii95.59 (5)H1W—O1W—H2W108 (2)
O3i—Sr1—C7ii106.89 (5)O1—C1—C2117.64 (16)
O3ii—Sr1—C7ii25.19 (4)O1—C1—C6121.87 (17)
O3iii—Sr1—C7ii77.16 (5)C2—C1—C6120.48 (18)
O2ii—Sr1—C7ii25.49 (4)C3—C2—C1119.53 (17)
O2iii—Sr1—C7ii82.09 (5)C3—C2—H2120.2
O1W—Sr1—C7iii89.87 (5)C1—C2—H2120.2
O1Wi—Sr1—C7iii164.87 (5)C2—C3—C4121.04 (19)
O3—Sr1—C7iii106.89 (5)C2—C3—H3119.5
O3i—Sr1—C7iii95.60 (5)C4—C3—H3119.5
O3ii—Sr1—C7iii77.16 (5)C5—C4—C3119.26 (19)
O3iii—Sr1—C7iii25.19 (4)C5—C4—H4120.4
O2ii—Sr1—C7iii82.09 (5)C3—C4—H4120.4
O2iii—Sr1—C7iii25.49 (4)C4—C5—C6120.96 (17)
C7ii—Sr1—C7iii75.01 (7)C4—C5—H5119.5
O1W—Sr1—Sr1ii122.70 (4)C6—C5—H5119.5
O1Wi—Sr1—Sr1ii79.70 (4)C1—C6—C5118.66 (17)
O3—Sr1—Sr1ii36.39 (3)C1—C6—C7120.61 (16)
O3i—Sr1—Sr1ii161.92 (3)C5—C6—C7120.73 (16)
O3ii—Sr1—Sr1ii34.82 (3)O3—C7—O2120.89 (17)
O3iii—Sr1—Sr1ii113.45 (4)O3—C7—C6119.73 (16)
O2ii—Sr1—Sr1ii82.95 (3)O2—C7—C6119.36 (15)
O2iii—Sr1—Sr1ii74.48 (3)O3—C7—Ca1ii57.76 (9)
C7ii—Sr1—Sr1ii59.45 (4)O2—C7—Ca1ii64.89 (9)
C7iii—Sr1—Sr1ii92.06 (4)C6—C7—Ca1ii164.95 (11)
O1W—Sr1—Ca1ii122.70 (4)O3—C7—Sr1ii57.76 (9)
O1Wi—Sr1—Ca1ii79.70 (4)O2—C7—Sr1ii64.89 (9)
O3—Sr1—Ca1ii36.39 (3)C6—C7—Sr1ii164.95 (11)
O3i—Sr1—Ca1ii161.92 (3)Ca1ii—C7—Sr1ii0.0
O3ii—Sr1—Ca1ii34.82 (3)
O1—C1—C2—C3177.15 (17)Sr1ii—O3—C7—Ca1ii0.0
C6—C1—C2—C32.6 (3)Sr1—O3—C7—Sr1ii150.2 (3)
C1—C2—C3—C41.0 (3)Ca1ii—O3—C7—Sr1ii0.0
C2—C3—C4—C51.1 (3)Ca1ii—O2—C7—O314.77 (16)
C3—C4—C5—C61.7 (3)Sr1ii—O2—C7—O314.77 (16)
O1—C1—C6—C5177.71 (16)Ca1ii—O2—C7—C6163.75 (14)
C2—C1—C6—C52.0 (3)Sr1ii—O2—C7—C6163.75 (14)
O1—C1—C6—C72.3 (3)Sr1ii—O2—C7—Ca1ii0.0
C2—C1—C6—C7177.94 (16)Ca1ii—O2—C7—Sr1ii0.0
C4—C5—C6—C10.1 (3)C1—C6—C7—O3159.89 (17)
C4—C5—C6—C7179.91 (17)C5—C6—C7—O320.1 (3)
Sr1—O3—C7—O2134.4 (2)C1—C6—C7—O221.6 (3)
Ca1ii—O3—C7—O215.83 (17)C5—C6—C7—O2158.43 (17)
Sr1ii—O3—C7—O215.83 (17)C1—C6—C7—Ca1ii124.1 (4)
Sr1—O3—C7—C647.1 (3)C5—C6—C7—Ca1ii55.9 (5)
Ca1ii—O3—C7—C6162.68 (13)C1—C6—C7—Sr1ii124.1 (4)
Sr1ii—O3—C7—C6162.68 (13)C5—C6—C7—Sr1ii55.9 (5)
Sr1—O3—C7—Ca1ii150.2 (3)
Symmetry codes: (i) x+1, y, z1/2; (ii) x+1, y+1, z; (iii) x, y+1, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O20.87 (3)1.86 (3)2.6216 (18)145 (3)
O1W—H1W···O1iv0.87 (3)1.99 (3)2.8409 (19)166 (3)
O1W—H2W···O2v0.86 (3)2.06 (3)2.891 (2)161 (3)
Symmetry codes: (iv) x+1/2, y+1/2, z; (v) x, y, z1.
catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ2-2-hydroxybenzoato)] (CaSr6040) top
Crystal data top
[Ca0.69Sr0.31(C7H5O3)2(H2O)2]F(000) = 750
Mr = 364.90Dx = 1.653 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 16.5626 (13) ÅCell parameters from 5800 reflections
b = 11.4921 (10) Åθ = 3.4–28.9°
c = 7.7041 (7) ŵ = 1.47 mm1
β = 91.588 (8)°T = 150 K
V = 1465.8 (2) Å3Cut prism, colourless
Z = 40.30 × 0.20 × 0.10 mm
Data collection top
Oxford Diffraction Xcalibur E
diffractometer
1576 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.035
ω scansθmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan
(CrysAlis PRO; Oxford Diffraction, 2010)
h = 2121
Tmin = 0.845, Tmax = 1.000k = 1414
9041 measured reflectionsl = 910
1656 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.024H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.056 w = 1/[σ2(Fo2) + (0.0227P)2 + 0.9652P]
where P = (Fo2 + 2Fc2)/3
S = 1.11(Δ/σ)max = 0.001
1656 reflectionsΔρmax = 0.28 e Å3
118 parametersΔρmin = 0.20 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sr10.50000.44698 (2)0.25000.01216 (10)0.306 (3)
Ca10.50000.44698 (2)0.25000.01216 (10)0.694 (3)
O10.25637 (6)0.25381 (9)0.26752 (13)0.0210 (2)
O20.37777 (6)0.39961 (8)0.26740 (13)0.0196 (2)
O30.45477 (6)0.39600 (8)0.03791 (13)0.0201 (2)
O1W0.39752 (7)0.32033 (10)0.37681 (16)0.0260 (3)
C10.30144 (8)0.18819 (12)0.15846 (17)0.0160 (3)
C20.27255 (9)0.07810 (12)0.11375 (19)0.0201 (3)
H20.22200.05210.15440.024*
C30.31787 (10)0.00708 (13)0.00995 (19)0.0238 (3)
H30.29880.06870.01820.029*
C40.39121 (9)0.04474 (13)0.0543 (2)0.0237 (3)
H40.42220.00520.12460.028*
C50.41838 (9)0.15549 (12)0.01466 (19)0.0196 (3)
H50.46780.18210.06030.023*
C60.37401 (8)0.22901 (12)0.09187 (17)0.0152 (3)
C70.40357 (8)0.34819 (11)0.13391 (18)0.0152 (3)
H1O0.2827 (13)0.3191 (19)0.284 (3)0.049 (6)*
H1W0.3521 (15)0.290 (2)0.337 (3)0.062 (7)*
H2W0.3920 (12)0.3345 (18)0.490 (3)0.046 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.01084 (15)0.01233 (15)0.01342 (16)0.0000.00272 (10)0.000
Ca10.01084 (15)0.01233 (15)0.01342 (16)0.0000.00272 (10)0.000
O10.0183 (5)0.0206 (5)0.0245 (6)0.0042 (4)0.0069 (4)0.0028 (4)
O20.0191 (5)0.0178 (5)0.0222 (5)0.0023 (4)0.0040 (4)0.0033 (4)
O30.0178 (5)0.0169 (5)0.0260 (6)0.0037 (4)0.0066 (4)0.0000 (4)
O1W0.0217 (6)0.0334 (6)0.0232 (6)0.0055 (5)0.0052 (5)0.0041 (5)
C10.0163 (6)0.0175 (7)0.0140 (7)0.0003 (5)0.0002 (5)0.0024 (5)
C20.0219 (7)0.0199 (7)0.0185 (7)0.0068 (6)0.0002 (6)0.0033 (6)
C30.0355 (8)0.0159 (7)0.0199 (8)0.0068 (6)0.0022 (6)0.0001 (6)
C40.0301 (8)0.0194 (7)0.0217 (8)0.0018 (6)0.0032 (6)0.0031 (6)
C50.0188 (7)0.0196 (7)0.0204 (7)0.0002 (5)0.0028 (6)0.0003 (6)
C60.0150 (6)0.0149 (6)0.0157 (7)0.0012 (5)0.0001 (5)0.0013 (5)
C70.0114 (6)0.0151 (6)0.0192 (7)0.0004 (5)0.0006 (5)0.0014 (5)
Geometric parameters (Å, º) top
Sr1—O1Wi2.4211 (11)O3—C71.2660 (16)
Sr1—O1W2.4211 (11)O3—Ca1ii2.5336 (10)
Sr1—O32.4324 (10)O3—Sr1ii2.5336 (10)
Sr1—O3i2.4324 (10)O1W—H1W0.89 (3)
Sr1—O3ii2.5336 (10)O1W—H2W0.89 (2)
Sr1—O3iii2.5336 (10)C1—C21.3925 (19)
Sr1—O2ii2.6907 (10)C1—C61.4008 (19)
Sr1—O2iii2.6907 (10)C2—C31.379 (2)
Sr1—C7ii2.9686 (13)C2—H20.9500
Sr1—C7iii2.9686 (13)C3—C41.393 (2)
Sr1—Sr1ii4.0402 (4)C3—H30.9500
Sr1—Ca1ii4.0402 (4)C4—C51.381 (2)
Sr1—H2W2.85 (2)C4—H40.9500
O1—C11.3662 (17)C5—C61.4002 (19)
O1—H1O0.87 (2)C5—H50.9500
O2—C71.2703 (17)C6—C71.4872 (18)
O2—Ca1ii2.6906 (10)C7—Ca1ii2.9686 (13)
O2—Sr1ii2.6906 (10)C7—Sr1ii2.9686 (13)
O1Wi—Sr1—O1W106.09 (6)O3iii—Sr1—Ca1ii113.09 (3)
O1Wi—Sr1—O373.59 (4)O2ii—Sr1—Ca1ii82.52 (2)
O1W—Sr1—O389.60 (4)O2iii—Sr1—Ca1ii74.63 (2)
O1Wi—Sr1—O3i89.60 (4)C7ii—Sr1—Ca1ii59.19 (3)
O1W—Sr1—O3i73.59 (4)C7iii—Sr1—Ca1ii91.94 (3)
O3—Sr1—O3i152.13 (5)Sr1ii—Sr1—Ca1ii0.0
O1Wi—Sr1—O3ii88.65 (4)O1Wi—Sr1—H2W114.2 (4)
O1W—Sr1—O3ii151.62 (4)O1W—Sr1—H2W17.1 (4)
O3—Sr1—O3ii71.12 (4)O3—Sr1—H2W106.2 (5)
O3i—Sr1—O3ii131.81 (3)O3i—Sr1—H2W60.1 (4)
O1Wi—Sr1—O3iii151.62 (4)O3ii—Sr1—H2W155.7 (4)
O1W—Sr1—O3iii88.65 (4)O3iii—Sr1—H2W74.6 (4)
O3—Sr1—O3iii131.81 (3)O2ii—Sr1—H2W136.4 (5)
O3i—Sr1—O3iii71.12 (4)O2iii—Sr1—H2W82.5 (4)
O3ii—Sr1—O3iii89.17 (5)C7ii—Sr1—H2W151.5 (4)
O1Wi—Sr1—O2ii83.91 (3)C7iii—Sr1—H2W80.9 (4)
O1W—Sr1—O2ii153.36 (4)Sr1ii—Sr1—H2W137.7 (4)
O3—Sr1—O2ii117.03 (3)Ca1ii—Sr1—H2W137.7 (4)
O3i—Sr1—O2ii82.02 (3)C1—O1—H1O106.5 (14)
O3ii—Sr1—O2ii49.91 (3)C7—O2—Ca1ii89.66 (8)
O3iii—Sr1—O2ii73.18 (3)C7—O2—Sr1ii89.66 (8)
O1Wi—Sr1—O2iii153.36 (4)Ca1ii—O2—Sr1ii0.0
O1W—Sr1—O2iii83.92 (3)C7—O3—Sr1149.93 (9)
O3—Sr1—O2iii82.02 (3)C7—O3—Ca1ii97.08 (8)
O3i—Sr1—O2iii117.03 (3)Sr1—O3—Ca1ii108.9
O3ii—Sr1—O2iii73.18 (3)C7—O3—Sr1ii97.08 (8)
O3iii—Sr1—O2iii49.91 (3)Sr1—O3—Sr1ii108.88 (4)
O2ii—Sr1—O2iii98.12 (4)Ca1ii—O3—Sr1ii0.0
O1Wi—Sr1—C7ii89.42 (4)Sr1—O1W—H1W133.3 (15)
O1W—Sr1—C7ii164.48 (4)Sr1—O1W—H2W109.7 (13)
O3—Sr1—C7ii95.33 (3)H1W—O1W—H2W110.1 (19)
O3i—Sr1—C7ii106.80 (4)O1—C1—C2117.63 (12)
O3ii—Sr1—C7ii25.04 (3)O1—C1—C6121.97 (12)
O3iii—Sr1—C7ii77.09 (4)C2—C1—C6120.40 (13)
O2ii—Sr1—C7ii25.34 (3)C3—C2—C1119.48 (13)
O2iii—Sr1—C7ii82.22 (3)C3—C2—H2120.3
O1Wi—Sr1—C7iii164.48 (4)C1—C2—H2120.3
O1W—Sr1—C7iii89.42 (4)C2—C3—C4121.07 (14)
O3—Sr1—C7iii106.80 (4)C2—C3—H3119.5
O3i—Sr1—C7iii95.33 (4)C4—C3—H3119.5
O3ii—Sr1—C7iii77.09 (4)C5—C4—C3119.32 (14)
O3iii—Sr1—C7iii25.04 (3)C5—C4—H4120.3
O2ii—Sr1—C7iii82.22 (3)C3—C4—H4120.3
O2iii—Sr1—C7iii25.34 (3)C4—C5—C6120.82 (13)
C7ii—Sr1—C7iii75.08 (5)C4—C5—H5119.6
O1Wi—Sr1—Sr1ii79.35 (3)C6—C5—H5119.6
O1W—Sr1—Sr1ii123.20 (3)C5—C6—C1118.83 (13)
O3—Sr1—Sr1ii36.40 (2)C5—C6—C7120.56 (12)
O3i—Sr1—Sr1ii161.85 (2)C1—C6—C7120.62 (12)
O3ii—Sr1—Sr1ii34.73 (2)O3—C7—O2121.12 (12)
O3iii—Sr1—Sr1ii113.09 (3)O3—C7—C6119.62 (12)
O2ii—Sr1—Sr1ii82.52 (2)O2—C7—C6119.25 (12)
O2iii—Sr1—Sr1ii74.63 (2)O3—C7—Ca1ii57.88 (7)
C7ii—Sr1—Sr1ii59.19 (3)O2—C7—Ca1ii65.01 (7)
C7iii—Sr1—Sr1ii91.94 (3)C6—C7—Ca1ii165.24 (9)
O1Wi—Sr1—Ca1ii79.35 (3)O3—C7—Sr1ii57.88 (7)
O1W—Sr1—Ca1ii123.20 (3)O2—C7—Sr1ii65.01 (7)
O3—Sr1—Ca1ii36.40 (2)C6—C7—Sr1ii165.24 (9)
O3i—Sr1—Ca1ii161.85 (2)Ca1ii—C7—Sr1ii0.0
O3ii—Sr1—Ca1ii34.73 (2)
O1—C1—C2—C3177.25 (13)Sr1ii—O3—C7—Ca1ii0.0
C6—C1—C2—C33.1 (2)Sr1—O3—C7—Sr1ii149.92 (19)
C1—C2—C3—C41.5 (2)Ca1ii—O3—C7—Sr1ii0.0
C2—C3—C4—C50.7 (2)Ca1ii—O2—C7—O314.85 (13)
C3—C4—C5—C61.4 (2)Sr1ii—O2—C7—O314.85 (13)
C4—C5—C6—C10.2 (2)Ca1ii—O2—C7—C6164.10 (10)
C4—C5—C6—C7179.95 (13)Sr1ii—O2—C7—C6164.10 (10)
O1—C1—C6—C5177.92 (12)Sr1ii—O2—C7—Ca1ii0.0
C2—C1—C6—C52.5 (2)Ca1ii—O2—C7—Sr1ii0.0
O1—C1—C6—C71.9 (2)C5—C6—C7—O320.16 (19)
C2—C1—C6—C7177.69 (12)C1—C6—C7—O3160.01 (13)
Sr1—O3—C7—O2134.00 (15)C5—C6—C7—O2158.80 (13)
Ca1ii—O3—C7—O215.92 (13)C1—C6—C7—O221.03 (19)
Sr1ii—O3—C7—O215.92 (13)C5—C6—C7—Ca1ii55.8 (4)
Sr1—O3—C7—C647.1 (2)C1—C6—C7—Ca1ii124.0 (3)
Ca1ii—O3—C7—C6163.03 (10)C5—C6—C7—Sr1ii55.8 (4)
Sr1ii—O3—C7—C6163.03 (10)C1—C6—C7—Sr1ii124.0 (3)
Sr1—O3—C7—Ca1ii149.92 (19)
Symmetry codes: (i) x+1, y, z1/2; (ii) x+1, y+1, z; (iii) x, y+1, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O20.87 (2)1.83 (2)2.6174 (14)148 (2)
O1W—H1W···O1iv0.89 (3)1.95 (3)2.8372 (15)170 (2)
O1W—H2W···O2v0.89 (2)2.02 (2)2.8984 (16)168.7 (19)
Symmetry codes: (iv) x+1/2, y+1/2, z; (v) x, y, z1.
catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ2-2-hydroxybenzoato)] (CaSr5050) top
Crystal data top
[Ca0.47Sr0.53(C7H5O3)2(H2O)2]F(000) = 766
Mr = 375.48Dx = 1.686 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 16.5994 (10) ÅCell parameters from 4653 reflections
b = 11.4832 (6) Åθ = 3.4–30.1°
c = 7.7650 (5) ŵ = 2.17 mm1
β = 91.555 (5)°T = 150 K
V = 1479.57 (15) Å3Prism, colourless
Z = 40.30 × 0.20 × 0.10 mm
Data collection top
Oxford Diffraction Xcalibur E
diffractometer
1546 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.046
ω scansθmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan
(CrysAlis PRO; Oxford Diffraction, 2010)
h = 2121
Tmin = 0.847, Tmax = 1.000k = 1414
8207 measured reflectionsl = 1010
1691 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.027H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.058 w = 1/[σ2(Fo2) + (0.0194P)2 + 0.3827P]
where P = (Fo2 + 2Fc2)/3
S = 1.12(Δ/σ)max < 0.001
1691 reflectionsΔρmax = 0.25 e Å3
118 parametersΔρmin = 0.28 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sr10.50000.44561 (2)0.25000.01158 (11)0.529 (3)
Ca10.50000.44561 (2)0.25000.01158 (11)0.471 (3)
O10.25645 (8)0.25386 (12)0.26716 (17)0.0212 (3)
O20.37738 (7)0.39876 (10)0.26651 (17)0.0198 (3)
O30.45461 (7)0.39421 (10)0.03917 (17)0.0204 (3)
O1W0.39635 (9)0.31743 (13)0.3803 (2)0.0277 (4)
C10.30099 (11)0.18734 (15)0.1584 (2)0.0165 (4)
C20.27182 (12)0.07802 (15)0.1141 (2)0.0209 (4)
H20.22140.05220.15500.025*
C30.31666 (13)0.00696 (16)0.0102 (3)0.0242 (5)
H30.29720.06860.01850.029*
C40.38967 (12)0.04380 (16)0.0531 (3)0.0240 (5)
H40.42040.00650.12290.029*
C50.41717 (11)0.15415 (15)0.0138 (2)0.0200 (4)
H50.46640.18050.05950.024*
C60.37345 (10)0.22793 (14)0.0929 (2)0.0153 (4)
C70.40331 (10)0.34674 (15)0.1335 (2)0.0153 (4)
H1O0.2830 (15)0.322 (2)0.281 (3)0.053 (8)*
H1W0.3526 (17)0.290 (2)0.338 (3)0.061 (9)*
H2W0.3873 (16)0.334 (2)0.492 (4)0.060 (9)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.01033 (17)0.01192 (16)0.01263 (18)0.0000.00294 (11)0.000
Ca10.01033 (17)0.01192 (16)0.01263 (18)0.0000.00294 (11)0.000
O10.0186 (7)0.0224 (7)0.0230 (8)0.0039 (6)0.0078 (6)0.0032 (6)
O20.0193 (7)0.0182 (6)0.0220 (8)0.0027 (5)0.0045 (6)0.0042 (5)
O30.0173 (7)0.0180 (6)0.0264 (8)0.0043 (5)0.0072 (6)0.0002 (6)
O1W0.0216 (8)0.0379 (9)0.0239 (9)0.0071 (7)0.0059 (7)0.0032 (7)
C10.0174 (9)0.0181 (9)0.0140 (10)0.0001 (7)0.0005 (7)0.0020 (7)
C20.0225 (10)0.0212 (9)0.0190 (11)0.0082 (8)0.0002 (8)0.0036 (8)
C30.0354 (12)0.0161 (9)0.0209 (12)0.0072 (9)0.0020 (9)0.0003 (8)
C40.0302 (11)0.0191 (9)0.0228 (11)0.0019 (8)0.0023 (9)0.0032 (8)
C50.0187 (10)0.0205 (9)0.0210 (11)0.0002 (8)0.0033 (8)0.0001 (8)
C60.0143 (9)0.0160 (9)0.0155 (10)0.0001 (7)0.0004 (7)0.0020 (7)
C70.0108 (9)0.0175 (9)0.0176 (10)0.0015 (7)0.0005 (7)0.0018 (7)
Geometric parameters (Å, º) top
Sr1—O3i2.4596 (13)O3—C71.262 (2)
Sr1—O32.4597 (13)O3—Ca1ii2.5621 (13)
Sr1—O1Wi2.4608 (15)O3—Sr1ii2.5621 (13)
Sr1—O1W2.4608 (15)O1W—H1W0.86 (3)
Sr1—O3ii2.5621 (13)O1W—H2W0.90 (3)
Sr1—O3iii2.5621 (13)C1—C21.385 (2)
Sr1—O2ii2.7143 (12)C1—C61.398 (2)
Sr1—O2iii2.7143 (12)C2—C31.380 (3)
Sr1—C7ii3.0001 (18)C2—H20.9500
Sr1—C7iii3.0001 (18)C3—C41.386 (3)
Sr1—Sr1ii4.0785 (3)C3—H30.9500
Sr1—Ca1ii4.0785 (3)C4—C51.378 (2)
Sr1—H2W2.92 (3)C4—H40.9500
O1—C11.370 (2)C5—C61.401 (2)
O1—H1O0.90 (3)C5—H50.9500
O2—C71.278 (2)C6—C71.483 (2)
O2—Ca1ii2.7143 (12)C7—Ca1ii3.0001 (18)
O2—Sr1ii2.7143 (12)C7—Sr1ii3.0001 (18)
O3i—Sr1—O3152.23 (6)O3iii—Sr1—Ca1ii112.38 (3)
O3i—Sr1—O1Wi90.21 (5)O2ii—Sr1—Ca1ii82.11 (3)
O3—Sr1—O1Wi73.10 (5)O2iii—Sr1—Ca1ii74.57 (3)
O3i—Sr1—O1W73.10 (5)C7ii—Sr1—Ca1ii58.90 (4)
O3—Sr1—O1W90.21 (5)C7iii—Sr1—Ca1ii91.70 (4)
O1Wi—Sr1—O1W106.53 (7)Sr1ii—Sr1—Ca1ii0.000 (8)
O3i—Sr1—O3ii131.57 (4)O3i—Sr1—H2W60.8 (5)
O3—Sr1—O3ii71.40 (4)O3—Sr1—H2W106.1 (5)
O1Wi—Sr1—O3ii88.66 (5)O1Wi—Sr1—H2W115.5 (5)
O1W—Sr1—O3ii151.92 (5)O1W—Sr1—H2W16.7 (5)
O3i—Sr1—O3iii71.40 (4)O3ii—Sr1—H2W154.3 (5)
O3—Sr1—O3iii131.57 (4)O3iii—Sr1—H2W74.4 (5)
O1Wi—Sr1—O3iii151.92 (5)O2ii—Sr1—H2W136.7 (5)
O1W—Sr1—O3iii88.66 (5)O2iii—Sr1—H2W81.5 (5)
O3ii—Sr1—O3iii88.23 (6)C7ii—Sr1—H2W150.8 (5)
O3i—Sr1—O2ii82.31 (4)C7iii—Sr1—H2W80.0 (5)
O3—Sr1—O2ii116.73 (4)Sr1ii—Sr1—H2W137.1 (5)
O1Wi—Sr1—O2ii84.05 (4)Ca1ii—Sr1—H2W137.1 (5)
O1W—Sr1—O2ii153.03 (5)C1—O1—H1O106.5 (15)
O3ii—Sr1—O2ii49.43 (4)C7—O2—Ca1ii90.00 (10)
O3iii—Sr1—O2ii72.84 (4)C7—O2—Sr1ii90.00 (10)
O3i—Sr1—O2iii116.73 (4)Ca1ii—O2—Sr1ii0.0
O3—Sr1—O2iii82.31 (4)C7—O3—Sr1149.53 (12)
O1Wi—Sr1—O2iii153.03 (5)C7—O3—Ca1ii97.49 (11)
O1W—Sr1—O2iii84.05 (4)Sr1—O3—Ca1ii108.6
O3ii—Sr1—O2iii72.84 (4)C7—O3—Sr1ii97.49 (11)
O3iii—Sr1—O2iii49.43 (4)Sr1—O3—Sr1ii108.60 (4)
O2ii—Sr1—O2iii97.64 (5)Ca1ii—O3—Sr1ii0.0
O3i—Sr1—C7ii106.94 (4)Sr1—O1W—H1W130.5 (18)
O3—Sr1—C7ii95.17 (5)Sr1—O1W—H2W111.7 (17)
O1Wi—Sr1—C7ii89.38 (5)H1W—O1W—H2W109 (2)
O1W—Sr1—C7ii164.08 (5)O1—C1—C2117.85 (16)
O3ii—Sr1—C7ii24.65 (4)O1—C1—C6121.47 (16)
O3iii—Sr1—C7ii76.56 (4)C2—C1—C6120.68 (17)
O2ii—Sr1—C7ii25.21 (4)C3—C2—C1119.37 (18)
O2iii—Sr1—C7ii81.84 (4)C3—C2—H2120.3
O3i—Sr1—C7iii95.17 (5)C1—C2—H2120.3
O3—Sr1—C7iii106.94 (4)C2—C3—C4121.17 (18)
O1Wi—Sr1—C7iii164.08 (5)C2—C3—H3119.4
O1W—Sr1—C7iii89.38 (5)C4—C3—H3119.4
O3ii—Sr1—C7iii76.56 (4)C5—C4—C3119.30 (18)
O3iii—Sr1—C7iii24.65 (4)C5—C4—H4120.4
O2ii—Sr1—C7iii81.84 (4)C3—C4—H4120.4
O2iii—Sr1—C7iii25.21 (4)C4—C5—C6120.88 (17)
C7ii—Sr1—C7iii74.73 (7)C4—C5—H5119.6
O3i—Sr1—Sr1ii161.89 (3)C6—C5—H5119.6
O3—Sr1—Sr1ii36.54 (3)C1—C6—C5118.54 (16)
O1Wi—Sr1—Sr1ii79.04 (4)C1—C6—C7121.03 (16)
O1W—Sr1—Sr1ii123.81 (4)C5—C6—C7120.43 (16)
O3ii—Sr1—Sr1ii34.86 (3)O3—C7—O2120.98 (16)
O3iii—Sr1—Sr1ii112.38 (3)O3—C7—C6120.06 (16)
O2ii—Sr1—Sr1ii82.11 (3)O2—C7—C6118.95 (16)
O2iii—Sr1—Sr1ii74.57 (3)O3—C7—Ca1ii57.86 (9)
C7ii—Sr1—Sr1ii58.90 (4)O2—C7—Ca1ii64.79 (9)
C7iii—Sr1—Sr1ii91.70 (4)C6—C7—Ca1ii165.59 (12)
O3i—Sr1—Ca1ii161.89 (3)O3—C7—Sr1ii57.86 (9)
O3—Sr1—Ca1ii36.54 (3)O2—C7—Sr1ii64.79 (9)
O1Wi—Sr1—Ca1ii79.04 (4)C6—C7—Sr1ii165.59 (12)
O1W—Sr1—Ca1ii123.81 (4)Ca1ii—C7—Sr1ii0.0
O3ii—Sr1—Ca1ii34.86 (3)
O1—C1—C2—C3177.53 (17)Sr1ii—O3—C7—Ca1ii0.0
C6—C1—C2—C32.7 (3)Sr1—O3—C7—Sr1ii149.1 (2)
C1—C2—C3—C41.1 (3)Ca1ii—O3—C7—Sr1ii0.0
C2—C3—C4—C51.1 (3)Ca1ii—O2—C7—O314.40 (17)
C3—C4—C5—C61.8 (3)Sr1ii—O2—C7—O314.40 (17)
O1—C1—C6—C5178.20 (16)Ca1ii—O2—C7—C6164.36 (14)
C2—C1—C6—C52.1 (3)Sr1ii—O2—C7—C6164.36 (14)
O1—C1—C6—C72.4 (3)Sr1ii—O2—C7—Ca1ii0.0
C2—C1—C6—C7177.32 (17)Ca1ii—O2—C7—Sr1ii0.0
C4—C5—C6—C10.2 (3)C1—C6—C7—O3160.07 (17)
C4—C5—C6—C7179.59 (18)C5—C6—C7—O319.3 (3)
Sr1—O3—C7—O2133.67 (19)C1—C6—C7—O221.2 (3)
Ca1ii—O3—C7—O215.42 (18)C5—C6—C7—O2159.47 (17)
Sr1ii—O3—C7—O215.42 (18)C1—C6—C7—Ca1ii122.5 (5)
Sr1—O3—C7—C647.6 (3)C5—C6—C7—Ca1ii58.1 (6)
Ca1ii—O3—C7—C6163.33 (14)C1—C6—C7—Sr1ii122.5 (5)
Sr1ii—O3—C7—C6163.33 (14)C5—C6—C7—Sr1ii58.1 (6)
Sr1—O3—C7—Ca1ii149.1 (2)
Symmetry codes: (i) x+1, y, z1/2; (ii) x+1, y+1, z; (iii) x, y+1, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O20.90 (3)1.81 (3)2.6075 (17)147 (2)
O1W—H1W···O1iv0.86 (3)1.97 (3)2.8276 (19)171 (2)
O1W—H2W···O2v0.90 (3)2.02 (3)2.906 (2)169 (2)
Symmetry codes: (iv) x+1/2, y+1/2, z; (v) x, y, z1.
catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ2-2-hydroxybenzoato)] (CaSr3070) top
Crystal data top
[Ca0.37Sr0.63(C7H5O3)2(H2O)2]F(000) = 774
Mr = 380.38Dx = 1.700 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 16.6319 (6) ÅCell parameters from 10979 reflections
b = 11.4995 (4) Åθ = 3.4–30.4°
c = 7.7729 (3) ŵ = 2.49 mm1
β = 91.599 (4)°T = 150 K
V = 1486.05 (9) Å3Prism, colourless
Z = 40.30 × 0.25 × 0.12 mm
Data collection top
Oxford Diffraction Xcalibur E
diffractometer
1622 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.036
ω scansθmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan
(CrysAlis PRO; Oxford Diffraction, 2010)
h = 2121
Tmin = 0.735, Tmax = 1.000k = 1414
16351 measured reflectionsl = 1010
1704 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.021H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.052 w = 1/[σ2(Fo2) + (0.0278P)2 + 1.2252P]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max = 0.001
1704 reflectionsΔρmax = 0.49 e Å3
118 parametersΔρmin = 0.25 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sr10.50000.44518 (2)0.25000.01297 (8)0.632 (4)
Ca10.50000.44518 (2)0.25000.01297 (8)0.368 (4)
O10.25649 (6)0.25358 (10)0.26696 (14)0.0226 (3)
O20.37727 (6)0.39842 (9)0.26602 (13)0.0206 (2)
O30.45448 (6)0.39323 (9)0.03965 (14)0.0215 (3)
O1W0.39587 (7)0.31632 (11)0.38135 (16)0.0283 (3)
C10.30065 (8)0.18750 (12)0.15863 (18)0.0173 (3)
C20.27135 (9)0.07781 (13)0.11396 (19)0.0220 (3)
H20.22100.05230.15460.026*
C30.31588 (10)0.00648 (14)0.0105 (2)0.0255 (3)
H30.29630.06890.01800.031*
C40.38909 (11)0.04319 (14)0.0530 (2)0.0263 (4)
H40.41970.00700.12290.032*
C50.41673 (9)0.15382 (13)0.01308 (19)0.0217 (3)
H50.46600.18000.05840.026*
C60.37330 (8)0.22746 (12)0.09286 (18)0.0169 (3)
C70.40328 (8)0.34645 (12)0.13462 (18)0.0167 (3)
H1O0.2833 (15)0.321 (2)0.284 (3)0.054 (7)*
H1W0.3520 (17)0.292 (2)0.344 (3)0.064 (8)*
H2W0.3891 (13)0.3347 (19)0.487 (3)0.043 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.01299 (12)0.01185 (12)0.01419 (12)0.0000.00261 (7)0.000
Ca10.01299 (12)0.01185 (12)0.01419 (12)0.0000.00261 (7)0.000
O10.0202 (5)0.0221 (6)0.0258 (6)0.0037 (4)0.0074 (4)0.0023 (4)
O20.0208 (5)0.0177 (5)0.0234 (5)0.0025 (4)0.0042 (4)0.0034 (4)
O30.0209 (5)0.0186 (5)0.0254 (6)0.0041 (4)0.0069 (4)0.0001 (4)
O1W0.0243 (6)0.0364 (7)0.0245 (6)0.0067 (5)0.0053 (5)0.0037 (5)
C10.0188 (7)0.0170 (7)0.0162 (6)0.0010 (5)0.0003 (5)0.0024 (5)
C20.0238 (7)0.0211 (7)0.0210 (7)0.0078 (6)0.0001 (6)0.0034 (6)
C30.0373 (9)0.0163 (7)0.0226 (8)0.0064 (6)0.0023 (6)0.0001 (6)
C40.0339 (9)0.0203 (8)0.0248 (8)0.0015 (6)0.0039 (6)0.0039 (6)
C50.0220 (7)0.0200 (7)0.0231 (7)0.0001 (6)0.0037 (6)0.0003 (6)
C60.0173 (6)0.0152 (7)0.0182 (7)0.0013 (5)0.0000 (5)0.0014 (5)
C70.0137 (6)0.0170 (7)0.0192 (7)0.0006 (5)0.0003 (5)0.0013 (5)
Geometric parameters (Å, º) top
Sr1—O3i2.4686 (10)O3—C71.2627 (17)
Sr1—O32.4686 (10)O3—Ca1ii2.5749 (10)
Sr1—O1Wi2.4777 (12)O3—Sr1ii2.5749 (10)
Sr1—O1W2.4778 (12)O1W—H1W0.84 (3)
Sr1—O3ii2.5749 (10)O1W—H2W0.85 (2)
Sr1—O3iii2.5749 (10)C1—C21.393 (2)
Sr1—O2ii2.7260 (10)C1—C61.403 (2)
Sr1—O2iii2.7260 (10)C2—C31.379 (2)
Sr1—C7ii3.0088 (14)C2—H20.9500
Sr1—C7iii3.0088 (14)C3—C41.392 (2)
Sr1—Sr1ii4.0858 (2)C3—H30.9500
Sr1—Ca1ii4.0858 (2)C4—C51.385 (2)
Sr1—H2W2.87 (2)C4—H40.9500
O1—C11.3639 (18)C5—C61.397 (2)
O1—H1O0.90 (3)C5—H50.9500
O2—C71.2697 (18)C6—C71.4890 (19)
O2—Ca1ii2.7260 (10)C7—Ca1ii3.0088 (14)
O2—Sr1ii2.7260 (10)C7—Sr1ii3.0088 (14)
O3i—Sr1—O3151.99 (5)O3iii—Sr1—Ca1ii111.93 (2)
O3i—Sr1—O1Wi90.14 (4)O2ii—Sr1—Ca1ii81.94 (2)
O3—Sr1—O1Wi73.03 (4)O2iii—Sr1—Ca1ii74.52 (2)
O3i—Sr1—O1W73.03 (4)C7ii—Sr1—Ca1ii59.00 (3)
O3—Sr1—O1W90.14 (4)C7iii—Sr1—Ca1ii91.35 (3)
O1Wi—Sr1—O1W106.53 (6)Sr1ii—Sr1—Ca1ii0.0
O3i—Sr1—O3ii131.42 (4)O3i—Sr1—H2W61.0 (5)
O3—Sr1—O3ii71.81 (4)O3—Sr1—H2W105.7 (5)
O1Wi—Sr1—O3ii88.87 (4)O1Wi—Sr1—H2W115.4 (5)
O1W—Sr1—O3ii152.01 (4)O1W—Sr1—H2W16.4 (5)
O3i—Sr1—O3iii71.81 (4)O3ii—Sr1—H2W154.2 (4)
O3—Sr1—O3iii131.42 (4)O3iii—Sr1—H2W74.9 (5)
O1Wi—Sr1—O3iii152.01 (4)O2ii—Sr1—H2W137.1 (5)
O1W—Sr1—O3iii88.87 (4)O2iii—Sr1—H2W81.5 (4)
O3ii—Sr1—O3iii87.62 (5)C7ii—Sr1—H2W150.9 (5)
O3i—Sr1—O2ii82.47 (3)C7iii—Sr1—H2W80.3 (5)
O3—Sr1—O2ii116.77 (3)Sr1ii—Sr1—H2W137.0 (5)
O1Wi—Sr1—O2ii84.13 (4)Ca1ii—Sr1—H2W137.0 (5)
O1W—Sr1—O2ii153.06 (4)C1—O1—H1O107.2 (15)
O3ii—Sr1—O2ii49.13 (3)C7—O2—Ca1ii90.08 (8)
O3iii—Sr1—O2ii72.67 (3)C7—O2—Sr1ii90.08 (8)
O3i—Sr1—O2iii116.77 (3)Ca1ii—O2—Sr1ii0.0
O3—Sr1—O2iii82.47 (3)C7—O3—Sr1149.91 (9)
O1Wi—Sr1—O2iii153.06 (4)C7—O3—Ca1ii97.32 (8)
O1W—Sr1—O2iii84.13 (4)Sr1—O3—Ca1ii108.2
O3ii—Sr1—O2iii72.67 (3)C7—O3—Sr1ii97.32 (8)
O3iii—Sr1—O2iii49.13 (3)Sr1—O3—Sr1ii108.19 (4)
O2ii—Sr1—O2iii97.44 (4)Ca1ii—O3—Sr1ii0.0
O3i—Sr1—C7ii106.83 (4)Sr1—O1W—H1W131.2 (18)
O3—Sr1—C7ii95.50 (4)Sr1—O1W—H2W108.7 (15)
O1Wi—Sr1—C7ii89.53 (4)H1W—O1W—H2W109 (2)
O1W—Sr1—C7ii163.92 (4)O1—C1—C2117.89 (13)
O3ii—Sr1—C7ii24.60 (3)O1—C1—C6121.78 (13)
O3iii—Sr1—C7ii76.10 (4)C2—C1—C6120.32 (14)
O2ii—Sr1—C7ii24.96 (3)C3—C2—C1119.63 (14)
O2iii—Sr1—C7ii81.71 (3)C3—C2—H2120.2
O3i—Sr1—C7iii95.50 (4)C1—C2—H2120.2
O3—Sr1—C7iii106.83 (4)C2—C3—C4121.05 (14)
O1Wi—Sr1—C7iii163.92 (4)C2—C3—H3119.5
O1W—Sr1—C7iii89.53 (4)C4—C3—H3119.5
O3ii—Sr1—C7iii76.10 (4)C5—C4—C3119.16 (15)
O3iii—Sr1—C7iii24.60 (3)C5—C4—H4120.4
O2ii—Sr1—C7iii81.71 (3)C3—C4—H4120.4
O2iii—Sr1—C7iii24.96 (3)C4—C5—C6121.02 (14)
C7ii—Sr1—C7iii74.43 (5)C4—C5—H5119.5
O3i—Sr1—Sr1ii161.86 (2)C6—C5—H5119.5
O3—Sr1—Sr1ii36.78 (2)C5—C6—C1118.77 (13)
O1Wi—Sr1—Sr1ii79.12 (3)C5—C6—C7120.68 (13)
O1W—Sr1—Sr1ii123.91 (3)C1—C6—C7120.55 (13)
O3ii—Sr1—Sr1ii35.03 (2)O3—C7—O2121.35 (13)
O3iii—Sr1—Sr1ii111.93 (2)O3—C7—C6119.42 (13)
O2ii—Sr1—Sr1ii81.94 (2)O2—C7—C6119.23 (12)
O2iii—Sr1—Sr1ii74.52 (2)O3—C7—Ca1ii58.08 (7)
C7ii—Sr1—Sr1ii59.00 (3)O2—C7—Ca1ii64.96 (7)
C7iii—Sr1—Sr1ii91.35 (3)C6—C7—Ca1ii165.88 (9)
O3i—Sr1—Ca1ii161.86 (2)O3—C7—Sr1ii58.08 (7)
O3—Sr1—Ca1ii36.78 (2)O2—C7—Sr1ii64.96 (7)
O1Wi—Sr1—Ca1ii79.12 (3)C6—C7—Sr1ii165.88 (9)
O1W—Sr1—Ca1ii123.91 (3)Ca1ii—C7—Sr1ii0.0
O3ii—Sr1—Ca1ii35.03 (2)
O1—C1—C2—C3177.33 (13)Sr1ii—O3—C7—Ca1ii0.0
C6—C1—C2—C32.8 (2)Sr1—O3—C7—Sr1ii148.2 (2)
C1—C2—C3—C41.3 (2)Ca1ii—O3—C7—Sr1ii0.0
C2—C3—C4—C50.9 (2)Ca1ii—O2—C7—O314.58 (13)
C3—C4—C5—C61.6 (2)Sr1ii—O2—C7—O314.58 (13)
C4—C5—C6—C10.1 (2)Ca1ii—O2—C7—C6164.83 (11)
C4—C5—C6—C7179.76 (14)Sr1ii—O2—C7—C6164.83 (11)
O1—C1—C6—C5177.99 (13)Sr1ii—O2—C7—Ca1ii0.0
C2—C1—C6—C52.1 (2)Ca1ii—O2—C7—Sr1ii0.0
O1—C1—C6—C72.3 (2)C5—C6—C7—O319.7 (2)
C2—C1—C6—C7177.57 (13)C1—C6—C7—O3160.00 (13)
Sr1—O3—C7—O2132.57 (16)C5—C6—C7—O2159.73 (14)
Ca1ii—O3—C7—O215.58 (14)C1—C6—C7—O220.6 (2)
Sr1ii—O3—C7—O215.58 (14)C5—C6—C7—Ca1ii56.1 (5)
Sr1—O3—C7—C648.0 (2)C1—C6—C7—Ca1ii124.2 (4)
Ca1ii—O3—C7—C6163.82 (10)C5—C6—C7—Sr1ii56.1 (5)
Sr1ii—O3—C7—C6163.82 (10)C1—C6—C7—Sr1ii124.2 (4)
Sr1—O3—C7—Ca1ii148.2 (2)
Symmetry codes: (i) x+1, y, z1/2; (ii) x+1, y+1, z; (iii) x, y+1, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O20.90 (3)1.81 (3)2.6096 (15)147 (2)
O1W—H1W···O1iv0.84 (3)1.99 (3)2.8255 (16)175 (3)
O1W—H2W···O2v0.85 (2)2.06 (2)2.9074 (17)173 (2)
Symmetry codes: (iv) x+1/2, y+1/2, z; (v) x, y, z1.
catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ2-2-hydroxybenzoato)] (CaSr2080) top
Crystal data top
[Ca0.21Sr0.79(C7H5O3)2(H2O)2]F(000) = 785
Mr = 387.85Dx = 1.724 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 16.6650 (11) ÅCell parameters from 4057 reflections
b = 11.4816 (7) Åθ = 3.4–30.1°
c = 7.8105 (5) ŵ = 2.98 mm1
β = 91.576 (6)°T = 150 K
V = 1493.90 (16) Å3Cut prism, colourless
Z = 40.26 × 0.25 × 0.15 mm
Data collection top
Oxford Diffraction Xcalibur E
diffractometer
1594 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.041
ω scansθmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan
(CrysAlis PRO; Oxford Diffraction, 2010)
h = 2121
Tmin = 0.896, Tmax = 1.000k = 1414
6802 measured reflectionsl = 1010
1716 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.024H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.054 w = 1/[σ2(Fo2) + (0.0229P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max < 0.001
1716 reflectionsΔρmax = 0.31 e Å3
118 parametersΔρmin = 0.32 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sr10.50000.44477 (2)0.25000.01095 (9)0.789 (4)
Ca10.50000.44477 (2)0.25000.01095 (9)0.211 (4)
O10.25656 (7)0.25362 (12)0.26623 (17)0.0208 (3)
O20.37707 (7)0.39785 (11)0.26542 (16)0.0186 (3)
O30.45435 (7)0.39201 (11)0.04011 (16)0.0187 (3)
O1W0.39514 (8)0.31499 (13)0.38344 (19)0.0262 (4)
C10.30041 (10)0.18727 (15)0.1585 (2)0.0160 (4)
C20.27070 (11)0.07764 (15)0.1144 (2)0.0199 (4)
H20.22050.05220.15540.024*
C30.31486 (12)0.00625 (16)0.0105 (2)0.0239 (4)
H30.29490.06890.01870.029*
C40.38783 (12)0.04244 (16)0.0520 (3)0.0248 (5)
H40.41830.00810.12130.030*
C50.41577 (11)0.15290 (15)0.0124 (2)0.0201 (4)
H50.46500.17880.05780.024*
C60.37279 (10)0.22681 (15)0.0933 (2)0.0155 (4)
C70.40303 (10)0.34547 (15)0.1344 (2)0.0146 (4)
H1O0.2797 (15)0.323 (2)0.280 (4)0.064 (9)*
H1W0.3496 (16)0.288 (2)0.344 (4)0.060 (8)*
H2W0.3899 (14)0.338 (2)0.487 (3)0.047 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.01062 (14)0.01113 (14)0.01121 (13)0.0000.00220 (9)0.000
Ca10.01062 (14)0.01113 (14)0.01121 (13)0.0000.00220 (9)0.000
O10.0178 (7)0.0216 (7)0.0234 (7)0.0037 (5)0.0074 (5)0.0023 (6)
O20.0183 (7)0.0181 (7)0.0197 (7)0.0025 (5)0.0047 (5)0.0036 (5)
O30.0169 (6)0.0196 (7)0.0198 (7)0.0055 (5)0.0052 (5)0.0007 (5)
O1W0.0222 (8)0.0356 (9)0.0210 (8)0.0090 (6)0.0045 (6)0.0022 (6)
C10.0177 (9)0.0176 (9)0.0126 (9)0.0008 (7)0.0001 (7)0.0026 (7)
C20.0211 (10)0.0204 (10)0.0181 (9)0.0069 (7)0.0016 (7)0.0025 (7)
C30.0366 (11)0.0154 (9)0.0194 (10)0.0079 (8)0.0029 (8)0.0001 (8)
C40.0328 (12)0.0194 (10)0.0223 (10)0.0027 (8)0.0031 (8)0.0039 (8)
C50.0197 (10)0.0211 (10)0.0194 (10)0.0006 (7)0.0026 (7)0.0001 (8)
C60.0165 (9)0.0159 (9)0.0142 (9)0.0018 (7)0.0010 (7)0.0001 (7)
C70.0112 (8)0.0170 (9)0.0153 (9)0.0008 (7)0.0012 (6)0.0020 (7)
Geometric parameters (Å, º) top
Sr1—O3i2.4849 (12)O3—C71.2623 (19)
Sr1—O32.4849 (12)O3—Ca1ii2.5903 (12)
Sr1—O1Wi2.5020 (14)O3—Sr1ii2.5903 (12)
Sr1—O1W2.5020 (14)O1W—H1W0.88 (3)
Sr1—O3ii2.5902 (12)O1W—H2W0.85 (3)
Sr1—O3iii2.5902 (12)C1—C21.393 (2)
Sr1—O2ii2.7368 (12)C1—C61.398 (2)
Sr1—O2iii2.7368 (12)C2—C31.380 (3)
Sr1—C7ii3.0245 (17)C2—H20.9500
Sr1—C7iii3.0245 (17)C3—C41.387 (3)
Sr1—Sr1ii4.1061 (3)C3—H30.9500
Sr1—Ca1ii4.1061 (3)C4—C51.383 (2)
Sr1—H2W2.85 (3)C4—H40.9500
O1—C11.362 (2)C5—C61.395 (2)
O1—H1O0.89 (3)C5—H50.9500
O2—C71.273 (2)C6—C71.485 (2)
O2—Ca1ii2.7368 (12)C7—Ca1ii3.0245 (17)
O2—Sr1ii2.7368 (12)C7—Sr1ii3.0245 (17)
O3i—Sr1—O3151.79 (6)O3iii—Sr1—Ca1ii111.76 (3)
O3i—Sr1—O1Wi90.39 (4)O2ii—Sr1—Ca1ii81.81 (3)
O3—Sr1—O1Wi72.71 (4)O2iii—Sr1—Ca1ii74.61 (3)
O3i—Sr1—O1W72.71 (4)C7ii—Sr1—Ca1ii58.93 (3)
O3—Sr1—O1W90.39 (4)C7iii—Sr1—Ca1ii91.38 (3)
O1Wi—Sr1—O1W106.90 (7)Sr1ii—Sr1—Ca1ii0.0
O3i—Sr1—O3ii131.42 (4)O3i—Sr1—H2W60.7 (5)
O3—Sr1—O3ii72.01 (4)O3—Sr1—H2W106.2 (5)
O1Wi—Sr1—O3ii88.72 (5)O1Wi—Sr1—H2W116.3 (5)
O1W—Sr1—O3ii152.14 (4)O1W—Sr1—H2W16.7 (5)
O3i—Sr1—O3iii72.01 (4)O3ii—Sr1—H2W153.7 (5)
O3—Sr1—O3iii131.42 (4)O3iii—Sr1—H2W74.3 (5)
O1Wi—Sr1—O3iii152.14 (4)O2ii—Sr1—H2W136.6 (5)
O1W—Sr1—O3iii88.72 (5)O2iii—Sr1—H2W81.1 (5)
O3ii—Sr1—O3iii87.32 (6)C7ii—Sr1—H2W150.2 (5)
O3i—Sr1—O2ii82.68 (4)C7iii—Sr1—H2W79.7 (5)
O3—Sr1—O2ii116.70 (4)Sr1ii—Sr1—H2W137.2 (5)
O1Wi—Sr1—O2ii84.06 (4)Ca1ii—Sr1—H2W137.2 (5)
O1W—Sr1—O2ii152.87 (4)C1—O1—H1O109.9 (16)
O3ii—Sr1—O2ii48.93 (3)C7—O2—Ca1ii90.30 (9)
O3iii—Sr1—O2ii72.64 (4)C7—O2—Sr1ii90.30 (9)
O3i—Sr1—O2iii116.70 (4)Ca1ii—O2—Sr1ii0.0
O3—Sr1—O2iii82.68 (4)C7—O3—Sr1149.79 (11)
O1Wi—Sr1—O2iii152.87 (4)C7—O3—Ca1ii97.42 (10)
O1W—Sr1—O2iii84.06 (4)Sr1—O3—Ca1ii108.0
O3ii—Sr1—O2iii72.64 (4)C7—O3—Sr1ii97.42 (10)
O3iii—Sr1—O2iii48.93 (3)Sr1—O3—Sr1ii107.99 (4)
O2ii—Sr1—O2iii97.36 (5)Ca1ii—O3—Sr1ii0.0
O3i—Sr1—C7ii106.98 (4)Sr1—O1W—H1W131.3 (17)
O3—Sr1—C7ii95.52 (4)Sr1—O1W—H2W105.4 (17)
O1Wi—Sr1—C7ii89.34 (5)H1W—O1W—H2W112 (2)
O1W—Sr1—C7ii163.73 (5)O1—C1—C2117.73 (15)
O3ii—Sr1—C7ii24.45 (4)O1—C1—C6121.76 (15)
O3iii—Sr1—C7ii76.00 (4)C2—C1—C6120.51 (16)
O2ii—Sr1—C7ii24.90 (4)C3—C2—C1119.39 (17)
O2iii—Sr1—C7ii81.69 (4)C3—C2—H2120.3
O3i—Sr1—C7iii95.52 (4)C1—C2—H2120.3
O3—Sr1—C7iii106.98 (4)C2—C3—C4121.07 (17)
O1Wi—Sr1—C7iii163.73 (5)C2—C3—H3119.5
O1W—Sr1—C7iii89.34 (5)C4—C3—H3119.5
O3ii—Sr1—C7iii76.00 (4)C5—C4—C3119.28 (18)
O3iii—Sr1—C7iii24.45 (4)C5—C4—H4120.4
O2ii—Sr1—C7iii81.69 (4)C3—C4—H4120.4
O2iii—Sr1—C7iii24.90 (4)C4—C5—C6120.99 (16)
C7ii—Sr1—C7iii74.44 (6)C4—C5—H5119.5
O3i—Sr1—Sr1ii161.91 (3)C6—C5—H5119.5
O3—Sr1—Sr1ii36.87 (3)C5—C6—C1118.70 (16)
O1Wi—Sr1—Sr1ii78.82 (4)C5—C6—C7120.60 (15)
O1W—Sr1—Sr1ii124.19 (3)C1—C6—C7120.69 (15)
O3ii—Sr1—Sr1ii35.14 (3)O3—C7—O2121.30 (15)
O3iii—Sr1—Sr1ii111.76 (3)O3—C7—C6119.60 (15)
O2ii—Sr1—Sr1ii81.81 (3)O2—C7—C6119.10 (15)
O2iii—Sr1—Sr1ii74.61 (3)O3—C7—Ca1ii58.13 (9)
C7ii—Sr1—Sr1ii58.93 (3)O2—C7—Ca1ii64.81 (9)
C7iii—Sr1—Sr1ii91.38 (3)C6—C7—Ca1ii166.10 (12)
O3i—Sr1—Ca1ii161.91 (3)O3—C7—Sr1ii58.13 (9)
O3—Sr1—Ca1ii36.87 (3)O2—C7—Sr1ii64.81 (9)
O1Wi—Sr1—Ca1ii78.82 (4)C6—C7—Sr1ii166.10 (12)
O1W—Sr1—Ca1ii124.19 (3)Ca1ii—C7—Sr1ii0.0
O3ii—Sr1—Ca1ii35.14 (3)
O1—C1—C2—C3177.70 (17)Sr1ii—O3—C7—Ca1ii0.0
C6—C1—C2—C32.4 (3)Sr1—O3—C7—Sr1ii147.4 (2)
C1—C2—C3—C40.7 (3)Ca1ii—O3—C7—Sr1ii0.0
C2—C3—C4—C51.4 (3)Ca1ii—O2—C7—O314.34 (17)
C3—C4—C5—C61.9 (3)Sr1ii—O2—C7—O314.34 (17)
C4—C5—C6—C10.2 (3)Ca1ii—O2—C7—C6164.99 (14)
C4—C5—C6—C7179.67 (17)Sr1ii—O2—C7—C6164.99 (14)
O1—C1—C6—C5178.14 (16)Sr1ii—O2—C7—Ca1ii0.0
C2—C1—C6—C52.0 (3)Ca1ii—O2—C7—Sr1ii0.0
O1—C1—C6—C72.4 (3)C5—C6—C7—O319.4 (3)
C2—C1—C6—C7177.50 (16)C1—C6—C7—O3160.11 (16)
Sr1—O3—C7—O2132.13 (19)C5—C6—C7—O2159.97 (17)
Ca1ii—O3—C7—O215.30 (18)C1—C6—C7—O220.6 (3)
Sr1ii—O3—C7—O215.30 (18)C5—C6—C7—Ca1ii57.2 (6)
Sr1—O3—C7—C648.5 (3)C1—C6—C7—Ca1ii123.3 (4)
Ca1ii—O3—C7—C6164.02 (13)C5—C6—C7—Sr1ii57.2 (6)
Sr1ii—O3—C7—C6164.02 (13)C1—C6—C7—Sr1ii123.3 (4)
Sr1—O3—C7—Ca1ii147.4 (2)
Symmetry codes: (i) x+1, y, z1/2; (ii) x+1, y+1, z; (iii) x, y+1, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O20.89 (3)1.84 (3)2.6031 (17)142 (2)
O1W—H1W···O1iv0.88 (3)1.94 (3)2.8244 (18)173 (2)
O1W—H2W···O2v0.85 (3)2.06 (3)2.911 (2)178 (2)
Symmetry codes: (iv) x+1/2, y+1/2, z; (v) x, y, z1.
catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ2-2-hydroxybenzoato)] (CaSr1090) top
Crystal data top
[Ca0.17Sr0.83(C7H5O3)2(H2O)2]F(000) = 788
Mr = 390.00Dx = 1.725 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 16.6693 (9) ÅCell parameters from 5187 reflections
b = 11.4865 (7) Åθ = 3.3–29.8°
c = 7.8446 (4) ŵ = 3.11 mm1
β = 91.510 (5)°T = 150 K
V = 1501.50 (14) Å3Prism, colourless
Z = 40.30 × 0.15 × 0.06 mm
Data collection top
Oxford Diffraction Xcalibur E
diffractometer
1589 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.044
ω scansθmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan
(CrysAlis PRO; Oxford Diffraction, 2010)
h = 2121
Tmin = 0.462, Tmax = 1.000k = 1414
8538 measured reflectionsl = 1010
1720 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.027H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.065 w = 1/[σ2(Fo2) + (0.0342P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
1720 reflectionsΔρmax = 0.70 e Å3
118 parametersΔρmin = 0.48 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sr10.50000.44477 (2)0.25000.01276 (11)0.835 (5)
Ca10.50000.44477 (2)0.25000.01276 (11)0.165 (5)
O10.25676 (9)0.25384 (14)0.26678 (18)0.0233 (4)
O20.37708 (9)0.39750 (13)0.26522 (17)0.0209 (4)
O30.45424 (9)0.39167 (13)0.04016 (17)0.0210 (4)
O1W0.39510 (10)0.31466 (16)0.3837 (2)0.0290 (4)
C10.30050 (12)0.18684 (18)0.1590 (2)0.0181 (4)
C20.27068 (14)0.07795 (19)0.1142 (3)0.0234 (5)
H20.22030.05290.15440.028*
C30.31465 (15)0.0064 (2)0.0112 (3)0.0267 (5)
H30.29470.06880.01720.032*
C40.38764 (15)0.04259 (19)0.0520 (3)0.0279 (5)
H40.41780.00790.12170.033*
C50.41582 (13)0.15248 (19)0.0125 (3)0.0229 (5)
H50.46510.17830.05770.027*
C60.37269 (12)0.22650 (18)0.0935 (2)0.0170 (4)
C70.40300 (12)0.34517 (17)0.1347 (2)0.0164 (4)
H1O0.2833 (18)0.321 (3)0.279 (4)0.050 (9)*
H1W0.353 (2)0.289 (3)0.350 (4)0.053 (10)*
H2W0.3914 (19)0.335 (2)0.497 (4)0.054 (9)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.01047 (16)0.01452 (17)0.01349 (14)0.0000.00403 (10)0.000
Ca10.01047 (16)0.01452 (17)0.01349 (14)0.0000.00403 (10)0.000
O10.0175 (8)0.0256 (9)0.0273 (8)0.0046 (7)0.0095 (6)0.0026 (6)
O20.0187 (8)0.0225 (8)0.0219 (7)0.0029 (6)0.0066 (6)0.0042 (6)
O30.0181 (8)0.0221 (8)0.0231 (7)0.0045 (6)0.0076 (6)0.0001 (6)
O1W0.0221 (9)0.0409 (11)0.0243 (8)0.0111 (8)0.0060 (7)0.0012 (7)
C10.0156 (10)0.0221 (11)0.0168 (9)0.0007 (8)0.0019 (8)0.0018 (8)
C20.0218 (11)0.0256 (12)0.0227 (10)0.0082 (9)0.0003 (9)0.0034 (8)
C30.0368 (14)0.0190 (12)0.0244 (11)0.0084 (10)0.0004 (10)0.0012 (9)
C40.0338 (14)0.0223 (13)0.0278 (11)0.0014 (10)0.0045 (10)0.0061 (9)
C50.0202 (11)0.0243 (12)0.0244 (10)0.0004 (9)0.0061 (9)0.0002 (8)
C60.0159 (10)0.0183 (11)0.0169 (9)0.0014 (8)0.0008 (8)0.0024 (8)
C70.0116 (9)0.0194 (11)0.0183 (9)0.0006 (8)0.0010 (8)0.0029 (7)
Geometric parameters (Å, º) top
Sr1—O3i2.4953 (13)O3—C71.264 (2)
Sr1—O32.4953 (13)O3—Ca1ii2.5990 (14)
Sr1—O1Wi2.5091 (17)O3—Sr1ii2.5990 (14)
Sr1—O1W2.5091 (17)O1W—H1W0.81 (3)
Sr1—O3ii2.5990 (14)O1W—H2W0.92 (3)
Sr1—O3iii2.5990 (14)C1—C21.388 (3)
Sr1—O2ii2.7400 (15)C1—C61.397 (3)
Sr1—O2iii2.7400 (15)C2—C31.377 (3)
Sr1—C7ii3.029 (2)C2—H20.9500
Sr1—C7iii3.029 (2)C3—C41.389 (3)
Sr1—Sr1ii4.1224 (2)C3—H30.9500
Sr1—Ca1ii4.1224 (2)C4—C51.379 (3)
Sr1—H2W2.90 (3)C4—H40.9500
O1—C11.368 (2)C5—C61.401 (3)
O1—H1O0.90 (3)C5—H50.9500
O2—C71.273 (2)C6—C71.486 (3)
O2—Ca1ii2.7400 (15)C7—Ca1ii3.029 (2)
O2—Sr1ii2.7400 (15)C7—Sr1ii3.029 (2)
O3i—Sr1—O3151.70 (7)O3iii—Sr1—Ca1ii111.89 (3)
O3i—Sr1—O1Wi90.54 (5)O2ii—Sr1—Ca1ii81.76 (3)
O3—Sr1—O1Wi72.51 (5)O2iii—Sr1—Ca1ii74.71 (3)
O3i—Sr1—O1W72.51 (5)C7ii—Sr1—Ca1ii58.94 (4)
O3—Sr1—O1W90.54 (5)C7iii—Sr1—Ca1ii91.47 (4)
O1Wi—Sr1—O1W106.88 (8)Sr1ii—Sr1—Ca1ii0.0
O3i—Sr1—O3ii131.51 (5)O3i—Sr1—H2W59.1 (6)
O3—Sr1—O3ii71.98 (5)O3—Sr1—H2W107.5 (6)
O1Wi—Sr1—O3ii88.62 (5)O1Wi—Sr1—H2W115.8 (6)
O1W—Sr1—O3ii152.26 (5)O1W—Sr1—H2W17.6 (6)
O3i—Sr1—O3iii71.98 (5)O3ii—Sr1—H2W154.7 (6)
O3—Sr1—O3iii131.51 (5)O3iii—Sr1—H2W74.1 (6)
O1Wi—Sr1—O3iii152.26 (5)O2ii—Sr1—H2W135.4 (6)
O1W—Sr1—O3iii88.63 (5)O2iii—Sr1—H2W82.1 (6)
O3ii—Sr1—O3iii87.42 (7)C7ii—Sr1—H2W149.8 (6)
O3i—Sr1—O2ii82.82 (5)C7iii—Sr1—H2W80.2 (6)
O3—Sr1—O2ii116.64 (4)Sr1ii—Sr1—H2W138.8 (6)
O1Wi—Sr1—O2ii84.17 (5)Ca1ii—Sr1—H2W138.8 (6)
O1W—Sr1—O2ii152.79 (5)C1—O1—H1O106.4 (19)
O3ii—Sr1—O2ii48.88 (4)C7—O2—Ca1ii90.41 (12)
O3iii—Sr1—O2ii72.65 (5)C7—O2—Sr1ii90.41 (12)
O3i—Sr1—O2iii116.64 (4)Ca1ii—O2—Sr1ii0.0
O3—Sr1—O2iii82.82 (5)C7—O3—Sr1149.97 (13)
O1Wi—Sr1—O2iii152.79 (5)C7—O3—Ca1ii97.22 (11)
O1W—Sr1—O2iii84.17 (5)Sr1—O3—Ca1ii108.0
O3ii—Sr1—O2iii72.65 (5)C7—O3—Sr1ii97.22 (11)
O3iii—Sr1—O2iii48.88 (4)Sr1—O3—Sr1ii108.02 (5)
O2ii—Sr1—O2iii97.22 (6)Ca1ii—O3—Sr1ii0.0
O3i—Sr1—C7ii107.07 (5)Sr1—O1W—H1W133 (2)
O3—Sr1—C7ii95.50 (5)Sr1—O1W—H2W106.5 (19)
O1Wi—Sr1—C7ii89.36 (5)H1W—O1W—H2W112 (3)
O1W—Sr1—C7ii163.72 (6)O1—C1—C2118.05 (19)
O3ii—Sr1—C7ii24.45 (4)O1—C1—C6121.47 (18)
O3iii—Sr1—C7ii76.05 (5)C2—C1—C6120.5 (2)
O2ii—Sr1—C7ii24.85 (5)C3—C2—C1119.6 (2)
O2iii—Sr1—C7ii81.62 (5)C3—C2—H2120.2
O3i—Sr1—C7iii95.50 (5)C1—C2—H2120.2
O3—Sr1—C7iii107.07 (5)C2—C3—C4121.1 (2)
O1Wi—Sr1—C7iii163.72 (6)C2—C3—H3119.5
O1W—Sr1—C7iii89.36 (5)C4—C3—H3119.5
O3ii—Sr1—C7iii76.05 (5)C5—C4—C3119.3 (2)
O3iii—Sr1—C7iii24.45 (4)C5—C4—H4120.3
O2ii—Sr1—C7iii81.62 (5)C3—C4—H4120.3
O2iii—Sr1—C7iii24.85 (5)C4—C5—C6120.8 (2)
C7ii—Sr1—C7iii74.42 (7)C4—C5—H5119.6
O3i—Sr1—Sr1ii161.96 (3)C6—C5—H5119.6
O3—Sr1—Sr1ii36.84 (3)C1—C6—C5118.74 (19)
O1Wi—Sr1—Sr1ii78.63 (4)C1—C6—C7120.69 (18)
O1W—Sr1—Sr1ii124.31 (4)C5—C6—C7120.58 (18)
O3ii—Sr1—Sr1ii35.14 (3)O3—C7—O2121.42 (19)
O3iii—Sr1—Sr1ii111.89 (3)O3—C7—C6119.43 (17)
O2ii—Sr1—Sr1ii81.76 (3)O2—C7—C6119.16 (17)
O2iii—Sr1—Sr1ii74.71 (3)O3—C7—Ca1ii58.33 (10)
C7ii—Sr1—Sr1ii58.94 (4)O2—C7—Ca1ii64.75 (11)
C7iii—Sr1—Sr1ii91.47 (4)C6—C7—Ca1ii166.17 (14)
O3i—Sr1—Ca1ii161.96 (3)O3—C7—Sr1ii58.33 (10)
O3—Sr1—Ca1ii36.84 (3)O2—C7—Sr1ii64.75 (11)
O1Wi—Sr1—Ca1ii78.63 (4)C6—C7—Sr1ii166.17 (14)
O1W—Sr1—Ca1ii124.31 (4)Ca1ii—C7—Sr1ii0.0
O3ii—Sr1—Ca1ii35.14 (3)
O1—C1—C2—C3177.54 (19)Sr1ii—O3—C7—Ca1ii0.000 (1)
C6—C1—C2—C33.2 (3)Sr1—O3—C7—Sr1ii147.4 (3)
C1—C2—C3—C41.5 (3)Ca1ii—O3—C7—Sr1ii0.000 (1)
C2—C3—C4—C50.9 (3)Ca1ii—O2—C7—O314.47 (19)
C3—C4—C5—C61.5 (3)Sr1ii—O2—C7—O314.47 (19)
O1—C1—C6—C5178.24 (18)Ca1ii—O2—C7—C6165.07 (16)
C2—C1—C6—C52.5 (3)Sr1ii—O2—C7—C6165.07 (16)
O1—C1—C6—C72.1 (3)Sr1ii—O2—C7—Ca1ii0.0
C2—C1—C6—C7177.16 (18)Ca1ii—O2—C7—Sr1ii0.0
C4—C5—C6—C10.1 (3)C1—C6—C7—O3160.15 (18)
C4—C5—C6—C7179.5 (2)C5—C6—C7—O319.5 (3)
Sr1—O3—C7—O2132.0 (2)C1—C6—C7—O220.3 (3)
Ca1ii—O3—C7—O215.4 (2)C5—C6—C7—O2160.04 (19)
Sr1ii—O3—C7—O215.4 (2)C1—C6—C7—Ca1ii123.2 (5)
Sr1—O3—C7—C648.5 (4)C5—C6—C7—Ca1ii57.2 (6)
Ca1ii—O3—C7—C6164.14 (15)C1—C6—C7—Sr1ii123.2 (5)
Sr1ii—O3—C7—C6164.14 (15)C5—C6—C7—Sr1ii57.2 (6)
Sr1—O3—C7—Ca1ii147.4 (3)
Symmetry codes: (i) x+1, y, z1/2; (ii) x+1, y+1, z; (iii) x, y+1, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O20.90 (3)1.80 (3)2.597 (2)147 (3)
O1W—H1W···O1iv0.81 (3)2.03 (3)2.827 (2)173 (3)
O1W—H2W···O2v0.92 (3)2.01 (3)2.921 (2)173 (3)
Symmetry codes: (iv) x+1/2, y+1/2, z; (v) x, y, z1.
catena-Poly[[diaquastrontium(II)]-bis(µ2-2-hydroxybenzoato)] (Sr100) top
Crystal data top
[Sr(C7H5O3)2(H2O)2]F(000) = 800
Mr = 397.87Dx = 1.754 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.5418 Å
a = 16.7182 (6) ÅCell parameters from 1700 reflections
b = 11.4644 (4) Åθ = 5.3–65.9°
c = 7.8627 (3) ŵ = 5.36 mm1
β = 91.660 (3)°T = 150 K
V = 1506.37 (9) Å3Prism, colourless
Z = 40.6 × 0.5 × 0.2 mm
Data collection top
Oxford Diffraction Gemini S
diffractometer
1259 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.016
ω scansθmax = 65.6°, θmin = 5.3°
Absorption correction: analytical
[CrysAlis PRO (Oxford Diffraction, 2010), based on expressions derived by Clark & Reid (1995)]
h = 1919
Tmin = 0.120, Tmax = 0.461k = 1113
2454 measured reflectionsl = 59
1272 independent reflections
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.027 w = 1/[σ2(Fo2) + (0.0464P)2 + 2.8711P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.073(Δ/σ)max < 0.001
S = 1.17Δρmax = 0.68 e Å3
1272 reflectionsΔρmin = 0.49 e Å3
118 parametersExtinction correction: SHELXL-2014/7 (Sheldrick 2015, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
3 restraintsExtinction coefficient: 0.0030 (2)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Sr10.50000.44431 (2)0.25000.00935 (19)
O10.25630 (11)0.25371 (16)0.2660 (2)0.0170 (4)
O20.37709 (10)0.39712 (15)0.2644 (2)0.0140 (4)
O30.45408 (10)0.39012 (16)0.0409 (2)0.0143 (4)
O1W0.39465 (12)0.31301 (18)0.3853 (3)0.0200 (4)
C10.29980 (15)0.1867 (2)0.1585 (3)0.0130 (5)
C20.26953 (17)0.0777 (2)0.1141 (4)0.0173 (6)
H20.21930.05290.15440.021*
C30.31329 (18)0.0055 (2)0.0107 (4)0.0198 (6)
H30.29320.06960.01820.024*
C40.3864 (2)0.0415 (2)0.0518 (4)0.0212 (6)
H40.41650.00920.12110.025*
C50.41481 (17)0.1514 (2)0.0121 (3)0.0166 (6)
H50.46390.17700.05690.020*
C60.37212 (15)0.2254 (2)0.0934 (3)0.0124 (5)
C70.40301 (15)0.3448 (2)0.1348 (3)0.0114 (5)
H1O0.279 (2)0.317 (2)0.279 (5)0.031 (10)*
H1W0.3533 (15)0.289 (3)0.344 (4)0.029 (10)*
H2W0.391 (2)0.336 (3)0.487 (3)0.030 (10)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.0106 (2)0.0095 (2)0.0081 (2)0.0000.00290 (13)0.000
O10.0162 (9)0.0165 (10)0.0185 (10)0.0050 (8)0.0071 (7)0.0010 (8)
O20.0150 (9)0.0141 (9)0.0132 (9)0.0021 (7)0.0054 (7)0.0024 (7)
O30.0149 (9)0.0148 (9)0.0134 (9)0.0040 (7)0.0049 (7)0.0007 (7)
O1W0.0181 (10)0.0281 (11)0.0140 (10)0.0080 (8)0.0040 (8)0.0006 (8)
C10.0150 (12)0.0150 (12)0.0089 (12)0.0001 (10)0.0001 (10)0.0025 (10)
C20.0193 (14)0.0179 (12)0.0145 (13)0.0069 (11)0.0004 (11)0.0040 (11)
C30.0317 (16)0.0112 (13)0.0164 (13)0.0058 (11)0.0022 (12)0.0009 (10)
C40.0302 (17)0.0157 (13)0.0179 (15)0.0015 (11)0.0036 (13)0.0038 (11)
C50.0185 (13)0.0172 (13)0.0141 (13)0.0002 (11)0.0038 (10)0.0003 (10)
C60.0141 (12)0.0126 (12)0.0106 (12)0.0002 (10)0.0006 (10)0.0021 (10)
C70.0103 (12)0.0128 (12)0.0111 (12)0.0001 (9)0.0010 (10)0.0028 (10)
Geometric parameters (Å, º) top
Sr1—O32.5116 (17)O3—C71.257 (3)
Sr1—O3i2.5116 (17)O3—Sr1ii2.6121 (17)
Sr1—O1W2.528 (2)O1W—H1W0.819 (19)
Sr1—O1Wi2.528 (2)O1W—H2W0.841 (19)
Sr1—O3ii2.6120 (17)C1—C21.389 (4)
Sr1—O3iii2.6120 (17)C1—C61.399 (4)
Sr1—O2ii2.7484 (17)C2—C31.384 (4)
Sr1—O2iii2.7484 (17)C2—H20.9500
Sr1—C7ii3.035 (3)C3—C41.393 (4)
Sr1—C7iii3.035 (3)C3—H30.9500
Sr1—Sr1ii4.1335 (2)C4—C51.379 (4)
Sr1—Sr1iv4.1335 (2)C4—H40.9500
Sr1—H2W2.86 (3)C5—C61.397 (4)
O1—C11.367 (3)C5—H50.9500
O1—H1O0.825 (19)C6—C71.496 (4)
O2—C71.270 (3)C7—Sr1ii3.035 (3)
O2—Sr1ii2.7484 (17)
O3—Sr1—O3i151.36 (8)O3—Sr1—Sr1iv161.98 (4)
O3—Sr1—O1W90.48 (6)O3i—Sr1—Sr1iv37.05 (4)
O3i—Sr1—O1W72.37 (6)O1W—Sr1—Sr1iv78.63 (5)
O3—Sr1—O1Wi72.37 (6)O1Wi—Sr1—Sr1iv124.40 (4)
O3i—Sr1—O1Wi90.48 (6)O3ii—Sr1—Sr1iv111.47 (4)
O1W—Sr1—O1Wi106.92 (10)O3iii—Sr1—Sr1iv35.40 (4)
O3—Sr1—O3ii72.46 (6)O2ii—Sr1—Sr1iv74.68 (4)
O3i—Sr1—O3ii131.37 (6)O2iii—Sr1—Sr1iv81.70 (4)
O1W—Sr1—O3ii152.38 (6)C7ii—Sr1—Sr1iv91.32 (5)
O1Wi—Sr1—O3ii88.82 (6)C7iii—Sr1—Sr1iv58.98 (5)
O3—Sr1—O3iii131.37 (6)Sr1ii—Sr1—Sr1iv144.010 (14)
O3i—Sr1—O3iii72.46 (6)O3—Sr1—H2W106.2 (5)
O1W—Sr1—O3iii88.82 (6)O3i—Sr1—H2W60.4 (6)
O1Wi—Sr1—O3iii152.38 (6)O1W—Sr1—H2W16.6 (5)
O3ii—Sr1—O3iii86.78 (8)O1Wi—Sr1—H2W116.2 (7)
O3—Sr1—O2ii116.73 (5)O3ii—Sr1—H2W153.8 (7)
O3i—Sr1—O2ii82.96 (5)O3iii—Sr1—H2W74.6 (6)
O1W—Sr1—O2ii152.75 (6)O2ii—Sr1—H2W136.6 (5)
O1Wi—Sr1—O2ii84.18 (6)O2iii—Sr1—H2W81.3 (7)
O3ii—Sr1—O2ii48.61 (5)C7ii—Sr1—H2W150.2 (6)
O3iii—Sr1—O2ii72.53 (5)C7iii—Sr1—H2W79.9 (7)
O3—Sr1—O2iii82.96 (5)Sr1ii—Sr1—H2W137.4 (6)
O3i—Sr1—O2iii116.73 (5)Sr1iv—Sr1—H2W62.1 (5)
O1W—Sr1—O2iii84.18 (6)C1—O1—H1O109 (3)
O1Wi—Sr1—O2iii152.75 (6)C7—O2—Sr1ii90.36 (14)
O3ii—Sr1—O2iii72.53 (5)C7—O3—Sr1150.19 (16)
O3iii—Sr1—O2iii48.61 (5)C7—O3—Sr1ii97.06 (15)
O2ii—Sr1—O2iii97.18 (7)Sr1—O3—Sr1ii107.54 (6)
O3—Sr1—C7ii95.74 (6)Sr1—O1W—H1W128 (3)
O3i—Sr1—C7ii107.11 (6)Sr1—O1W—H2W104 (2)
O1W—Sr1—C7ii163.67 (7)H1W—O1W—H2W116 (4)
O1Wi—Sr1—C7ii89.37 (6)O1—C1—C2117.7 (2)
O3ii—Sr1—C7ii24.27 (6)O1—C1—C6121.9 (2)
O3iii—Sr1—C7ii75.74 (6)C2—C1—C6120.4 (2)
O2ii—Sr1—C7ii24.74 (6)C3—C2—C1119.4 (3)
O2iii—Sr1—C7ii81.62 (6)C3—C2—H2120.3
O3—Sr1—C7iii107.11 (6)C1—C2—H2120.3
O3i—Sr1—C7iii95.74 (6)C2—C3—C4121.0 (3)
O1W—Sr1—C7iii89.37 (6)C2—C3—H3119.5
O1Wi—Sr1—C7iii163.67 (7)C4—C3—H3119.5
O3ii—Sr1—C7iii75.74 (6)C5—C4—C3119.4 (3)
O3iii—Sr1—C7iii24.27 (6)C5—C4—H4120.3
O2ii—Sr1—C7iii81.62 (6)C3—C4—H4120.3
O2iii—Sr1—C7iii24.74 (6)C4—C5—C6120.7 (3)
C7ii—Sr1—C7iii74.37 (9)C4—C5—H5119.6
O3—Sr1—Sr1ii37.05 (4)C6—C5—H5119.6
O3i—Sr1—Sr1ii161.98 (4)C5—C6—C1119.1 (2)
O1W—Sr1—Sr1ii124.40 (4)C5—C6—C7120.4 (2)
O1Wi—Sr1—Sr1ii78.63 (5)C1—C6—C7120.5 (2)
O3ii—Sr1—Sr1ii35.40 (4)O3—C7—O2122.0 (2)
O3iii—Sr1—Sr1ii111.47 (4)O3—C7—C6119.1 (2)
O2ii—Sr1—Sr1ii81.70 (4)O2—C7—C6118.9 (2)
O2iii—Sr1—Sr1ii74.68 (4)O3—C7—Sr1ii58.66 (13)
C7ii—Sr1—Sr1ii58.98 (5)O2—C7—Sr1ii64.90 (13)
C7iii—Sr1—Sr1ii91.32 (5)C6—C7—Sr1ii166.48 (17)
O1—C1—C2—C3177.6 (2)Sr1ii—O3—C7—O215.1 (3)
C6—C1—C2—C32.8 (4)Sr1—O3—C7—C649.6 (4)
C1—C2—C3—C41.1 (4)Sr1ii—O3—C7—C6164.54 (19)
C2—C3—C4—C51.1 (4)Sr1—O3—C7—Sr1ii145.8 (3)
C3—C4—C5—C61.7 (4)Sr1ii—O2—C7—O314.2 (2)
C4—C5—C6—C10.1 (4)Sr1ii—O2—C7—C6165.4 (2)
C4—C5—C6—C7179.5 (3)C5—C6—C7—O319.3 (4)
O1—C1—C6—C5178.2 (2)C1—C6—C7—O3160.1 (2)
C2—C1—C6—C52.2 (4)C5—C6—C7—O2160.3 (2)
O1—C1—C6—C72.3 (4)C1—C6—C7—O220.2 (4)
C2—C1—C6—C7177.3 (2)C5—C6—C7—Sr1ii57.5 (8)
Sr1—O3—C7—O2130.7 (3)C1—C6—C7—Sr1ii123.1 (7)
Symmetry codes: (i) x+1, y, z1/2; (ii) x+1, y+1, z; (iii) x, y+1, z1/2; (iv) x+1, y+1, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O20.83 (2)1.89 (3)2.604 (2)145 (4)
O1W—H1W···O1v0.82 (2)2.01 (2)2.823 (3)172 (4)
O1W—H2W···O2vi0.84 (2)2.08 (2)2.925 (3)178 (4)
Symmetry codes: (v) x+1/2, y+1/2, z; (vi) x, y, z1.
catena-Poly[[diaquabarium(II)/strontium(II)]-bis(µ2-2-hydroxybenzoato)] (SrBa) top
Crystal data top
[Ba0.27Sr0.73(C7H5O3)2(H2O)2]F(000) = 820
Mr = 411.35Dx = 1.787 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 16.8381 (7) ÅCell parameters from 7047 reflections
b = 11.4349 (5) Åθ = 3.3–29.8°
c = 7.9433 (3) ŵ = 3.31 mm1
β = 91.280 (4)°T = 150 K
V = 1529.04 (11) Å3Cut prism, colourless
Z = 40.28 × 0.25 × 0.15 mm
Data collection top
Oxford Diffraction Xcalibur E
diffractometer
1685 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.033
ω scansθmax = 27.5°, θmin = 3.3°
Absorption correction: multi-scan
(CrysAlis PRO; Oxford Diffraction, 2010)
h = 2121
Tmin = 0.728, Tmax = 1.000k = 1414
10452 measured reflectionsl = 1010
1754 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.021H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.044 w = 1/[σ2(Fo2) + (0.0132P)2 + 1.6161P]
where P = (Fo2 + 2Fc2)/3
S = 1.17(Δ/σ)max = 0.001
1754 reflectionsΔρmax = 0.35 e Å3
118 parametersΔρmin = 0.31 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sr10.50000.43902 (2)0.25000.01477 (7)0.729 (4)
Ba10.50000.43902 (2)0.25000.01477 (7)0.271 (4)
O10.25640 (8)0.25403 (12)0.26510 (18)0.0233 (3)
O20.37639 (8)0.39626 (11)0.26415 (17)0.0215 (3)
O1W0.39280 (9)0.31015 (15)0.3903 (2)0.0335 (4)
O30.45452 (8)0.38793 (11)0.04491 (18)0.0233 (3)
C10.29899 (10)0.18637 (16)0.1589 (2)0.0175 (4)
C20.26877 (12)0.07775 (16)0.1138 (2)0.0226 (4)
H20.21880.05300.15410.027*
C30.31155 (13)0.00609 (18)0.0105 (3)0.0267 (5)
H30.29080.06850.01950.032*
C40.38438 (13)0.04069 (17)0.0508 (3)0.0276 (5)
H40.41390.01030.12010.033*
C50.41326 (11)0.14997 (17)0.0100 (2)0.0223 (4)
H50.46250.17480.05390.027*
C60.37156 (11)0.22479 (15)0.0947 (2)0.0172 (4)
C70.40255 (10)0.34315 (16)0.1364 (2)0.0176 (4)
H1W0.3492 (17)0.287 (2)0.361 (3)0.048 (8)*
H2W0.3864 (16)0.326 (2)0.495 (4)0.048 (8)*
H70.2843 (16)0.319 (2)0.285 (3)0.052 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.01305 (10)0.01757 (11)0.01383 (11)0.0000.00353 (7)0.000
Ba10.01305 (10)0.01757 (11)0.01383 (11)0.0000.00353 (7)0.000
O10.0196 (7)0.0219 (7)0.0288 (8)0.0043 (6)0.0080 (6)0.0023 (6)
O20.0198 (7)0.0189 (6)0.0261 (8)0.0030 (5)0.0063 (6)0.0051 (6)
O1W0.0254 (8)0.0447 (10)0.0307 (9)0.0075 (7)0.0081 (7)0.0061 (8)
O30.0209 (7)0.0200 (7)0.0293 (8)0.0053 (5)0.0095 (6)0.0022 (6)
C10.0179 (9)0.0187 (9)0.0159 (9)0.0006 (7)0.0001 (7)0.0037 (7)
C20.0255 (10)0.0219 (10)0.0204 (10)0.0077 (8)0.0009 (8)0.0037 (8)
C30.0384 (12)0.0184 (10)0.0231 (11)0.0072 (9)0.0016 (9)0.0001 (8)
C40.0357 (11)0.0196 (10)0.0276 (11)0.0012 (8)0.0044 (9)0.0041 (8)
C50.0227 (9)0.0207 (9)0.0238 (10)0.0001 (8)0.0055 (8)0.0002 (8)
C60.0173 (8)0.0161 (9)0.0183 (9)0.0018 (7)0.0006 (7)0.0007 (7)
C70.0132 (8)0.0177 (9)0.0219 (10)0.0003 (7)0.0001 (7)0.0009 (7)
Geometric parameters (Å, º) top
Sr1—O3i2.5486 (13)O1W—H2W0.86 (3)
Sr1—O32.5486 (13)O3—C71.259 (2)
Sr1—O1Wi2.5654 (17)O3—Ba1ii2.6646 (13)
Sr1—O1W2.5655 (17)O3—Sr1ii2.6646 (13)
Sr1—O3ii2.6647 (13)C1—C21.386 (3)
Sr1—O3iii2.6647 (13)C1—C61.405 (2)
Sr1—O2ii2.8113 (13)C2—C31.375 (3)
Sr1—O2iii2.8113 (13)C2—H20.9500
Sr1—C7ii3.1056 (18)C3—C41.387 (3)
Sr1—C7iii3.1056 (18)C3—H30.9500
Sr1—Ba1ii4.2094 (2)C4—C51.377 (3)
Sr1—Sr1ii4.2094 (2)C4—H40.9500
O1—C11.361 (2)C5—C61.394 (3)
O1—H70.89 (3)C5—H50.9500
O2—C71.270 (2)C6—C71.485 (2)
O2—Ba1ii2.8112 (13)C7—Ba1ii3.1056 (18)
O2—Sr1ii2.8112 (13)C7—Sr1ii3.1056 (18)
O1W—H1W0.82 (3)
O3i—Sr1—O3153.49 (6)C7iii—Sr1—Ba1ii89.85 (4)
O3i—Sr1—O1Wi92.55 (5)O3i—Sr1—Sr1ii161.72 (3)
O3—Sr1—O1Wi72.06 (5)O3—Sr1—Sr1ii37.10 (3)
O3i—Sr1—O1W72.06 (5)O1Wi—Sr1—Sr1ii78.19 (4)
O3—Sr1—O1W92.56 (5)O1W—Sr1—Sr1ii125.82 (4)
O1Wi—Sr1—O1W109.88 (8)O3ii—Sr1—Sr1ii35.23 (3)
O3i—Sr1—O3ii130.09 (4)O3iii—Sr1—Sr1ii108.95 (3)
O3—Sr1—O3ii72.33 (4)O2ii—Sr1—Sr1ii80.29 (3)
O1Wi—Sr1—O3ii88.35 (5)O2iii—Sr1—Sr1ii74.02 (3)
O1W—Sr1—O3ii151.87 (5)C7ii—Sr1—Sr1ii58.08 (3)
O3i—Sr1—O3iii72.33 (4)C7iii—Sr1—Sr1ii89.85 (4)
O3—Sr1—O3iii130.09 (4)Ba1ii—Sr1—Sr1ii0.0
O1Wi—Sr1—O3iii151.87 (5)C1—O1—H7107.6 (18)
O1W—Sr1—O3iii88.35 (5)C7—O2—Ba1ii91.03 (10)
O3ii—Sr1—O3iii84.09 (6)C7—O2—Sr1ii91.03 (10)
O3i—Sr1—O2ii83.05 (4)Ba1ii—O2—Sr1ii0.0
O3—Sr1—O2ii115.36 (4)Sr1—O1W—H1W133.7 (19)
O1Wi—Sr1—O2ii83.56 (5)Sr1—O1W—H2W111.9 (18)
O1W—Sr1—O2ii151.87 (5)H1W—O1W—H2W104 (3)
O3ii—Sr1—O2ii47.47 (4)C7—O3—Sr1148.31 (13)
O3iii—Sr1—O2ii71.39 (4)C7—O3—Ba1ii98.23 (11)
O3i—Sr1—O2iii115.36 (4)Sr1—O3—Ba1ii107.7
O3—Sr1—O2iii83.05 (4)C7—O3—Sr1ii98.23 (11)
O1Wi—Sr1—O2iii151.87 (5)Sr1—O3—Sr1ii107.67 (4)
O1W—Sr1—O2iii83.56 (5)Ba1ii—O3—Sr1ii0.0
O3ii—Sr1—O2iii71.39 (4)O1—C1—C2118.31 (16)
O3iii—Sr1—O2iii47.47 (4)O1—C1—C6121.46 (16)
O2ii—Sr1—O2iii95.86 (5)C2—C1—C6120.24 (17)
O3i—Sr1—C7ii106.46 (5)C3—C2—C1119.61 (18)
O3—Sr1—C7ii94.84 (5)C3—C2—H2120.2
O1Wi—Sr1—C7ii88.42 (5)C1—C2—H2120.2
O1W—Sr1—C7ii161.62 (5)C2—C3—C4121.24 (18)
O3ii—Sr1—C7ii23.65 (4)C2—C3—H3119.4
O3iii—Sr1—C7ii74.03 (5)C4—C3—H3119.4
O2ii—Sr1—C7ii24.14 (4)C5—C4—C3119.10 (19)
O2iii—Sr1—C7ii80.67 (4)C5—C4—H4120.4
O3i—Sr1—C7iii94.84 (5)C3—C4—H4120.4
O3—Sr1—C7iii106.46 (5)C4—C5—C6121.18 (18)
O1Wi—Sr1—C7iii161.62 (5)C4—C5—H5119.4
O1W—Sr1—C7iii88.42 (5)C6—C5—H5119.4
O3ii—Sr1—C7iii74.03 (5)C5—C6—C1118.58 (17)
O3iii—Sr1—C7iii23.65 (4)C5—C6—C7120.86 (16)
O2ii—Sr1—C7iii80.67 (4)C1—C6—C7120.55 (16)
O2iii—Sr1—C7iii24.14 (4)O3—C7—O2121.66 (17)
C7ii—Sr1—C7iii73.35 (7)O3—C7—C6119.18 (16)
O3i—Sr1—Ba1ii161.72 (3)O2—C7—C6119.16 (16)
O3—Sr1—Ba1ii37.10 (3)O3—C7—Ba1ii58.12 (9)
O1Wi—Sr1—Ba1ii78.19 (4)O2—C7—Ba1ii64.83 (9)
O1W—Sr1—Ba1ii125.82 (4)C6—C7—Ba1ii167.51 (12)
O3ii—Sr1—Ba1ii35.23 (3)O3—C7—Sr1ii58.12 (9)
O3iii—Sr1—Ba1ii108.95 (3)O2—C7—Sr1ii64.83 (9)
O2ii—Sr1—Ba1ii80.29 (3)C6—C7—Sr1ii167.51 (12)
O2iii—Sr1—Ba1ii74.02 (3)Ba1ii—C7—Sr1ii0.0
C7ii—Sr1—Ba1ii58.08 (3)
O1—C1—C2—C3178.19 (18)Sr1ii—O3—C7—Ba1ii0.0
C6—C1—C2—C32.2 (3)Sr1—O3—C7—Sr1ii144.9 (2)
C1—C2—C3—C40.5 (3)Ba1ii—O3—C7—Sr1ii0.0
C2—C3—C4—C51.4 (3)Ba1ii—O2—C7—O312.76 (18)
C3—C4—C5—C61.6 (3)Sr1ii—O2—C7—O312.76 (18)
C4—C5—C6—C10.2 (3)Ba1ii—O2—C7—C6166.69 (15)
C4—C5—C6—C7179.17 (19)Sr1ii—O2—C7—C6166.69 (15)
O1—C1—C6—C5178.34 (17)Sr1ii—O2—C7—Ba1ii0.0
C2—C1—C6—C52.1 (3)Ba1ii—O2—C7—Sr1ii0.0
O1—C1—C6—C72.3 (3)C5—C6—C7—O318.5 (3)
C2—C1—C6—C7177.26 (17)C1—C6—C7—O3160.87 (18)
Sr1—O3—C7—O2131.29 (19)C5—C6—C7—O2161.00 (18)
Ba1ii—O3—C7—O213.61 (19)C1—C6—C7—O219.7 (3)
Sr1ii—O3—C7—O213.61 (19)C5—C6—C7—Ba1ii55.5 (7)
Sr1—O3—C7—C649.3 (3)C1—C6—C7—Ba1ii125.1 (5)
Ba1ii—O3—C7—C6165.83 (14)C5—C6—C7—Sr1ii55.5 (7)
Sr1ii—O3—C7—C6165.83 (14)C1—C6—C7—Sr1ii125.1 (5)
Sr1—O3—C7—Ba1ii144.9 (2)
Symmetry codes: (i) x+1, y, z1/2; (ii) x+1, y+1, z; (iii) x, y+1, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H7···O20.89 (3)1.80 (3)2.5938 (18)148 (3)
O1W—H1W···O1iv0.82 (3)2.00 (3)2.820 (2)172 (3)
O1W—H2W···O2v0.86 (3)2.08 (3)2.923 (2)169 (3)
Symmetry codes: (iv) x+1/2, y+1/2, z; (v) x, y, z1.
Solubility data and Ca/Sr ratios. The ratios are given as, that available from parent solution, that determined from single crystal refinement and that determined from AA for bulk sample. top
%Sr in solution%Sr single crystal%Sr bulk AASolubility (mol dm-3)
0000.185 (4)
9.94.1 (2)7.010.195 (2)
19.98.3 (2)16.040.201 (2)
30.216.5 (3)23.670.209 (2)
39.730.6 (3)36.130.235 (10)
49.552.9 (3)51.880.231 (4)
60.356.670.242 (8)
69.863.2 (4)75.590.235 (6)
80.778.9 (4)82.010.279 (20)
88.883.5 (5)90.280.257 (8)
1001001000.257 (10)
Variation in apparent M—O bond lengths (Å) for different Ca:Sr ratios top
%Sr from single crystalM—O1WM—O3M—O3iiM—O2ii
02.3761 (10)2.4005 (9)2.4781 (9)2.6333 (9)
4.1 (2)2.3814 (8)2.4027 (7)2.4910 (7)2.6458 (7)
8.3 (2)2.3830 (9)2.4062 (8)2.4968 (8)2.6506 (8)
16.5 (3)2.3968 (15)2.4224 (13)2.5166 (14)2.6739 (13)
30.6 (3)2.4211 (11)2.4324 (10)2.5336 (10)2.6907 (10)
52.9 (3)2.4608 (15)2.4596 (13)2.5621 (13)2.7143 (12)
63.2 (4)2.4777 (12)2.4686 (10)2.5749 (10)2.7260 (10)
78.9 (4)2.5020 (14)2.4849 (12)2.5902 (12)2.7368 (12)
83.5 (5)2.5091 (17)2.4953 (13)2.5990 (14)2.7400 (15)
1002.528 (2)2.5116 (17)2.6120 (17)2.7484 (17)
Symmetry code: (ii) -x+1, -y+1, -z.
 

Follow Acta Cryst. C
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds