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Two new metal coordination complexes, namely, poly[aqua(μ
6-benzene-1,2,4,5-tetracarboxylic acid-κ
8O1:
O1,
O2:
O2′:
O4:
O4,
O5:
O5′)(μ-but-2-enedioato-κ
2O1:
O4)potassium(I)], [K
2(C
4H
2O
4)(C
10H
6O
8)(H
2O)
2]
n or [K
2(fum)(H
4btec)(H
2O)
2]
n, (1), and poly[aqua(μ
8-2,5-dicarboxybenzene-1,4-dicarboxylato-κ
12O1:
O1′,
O2:
O2,
O2′:
O2′:
O4:
O4′,
O5:
O5,
O5′:
O5′)(μ-ethanedioato-κ
4O1,
O2:
O1′,
O2′)strontium(II)], [Sr
2(C
2O
4)(C
10H
4O
8)(H
2O)
2]
n or [Sr
2(ox)(H
2btec)(H
2O)
2]
n, (2) (H
4btec = benzene-1,2,4,5-tetracarboxylic acid, H
2btec = 2,5-dicarboxybenzene-1,4-dicarboxylate, fum = fumarate and ox = oxalate), have been obtained under hydrothermal conditions by reacting the different alkali and alkaline earth metal salts with H
4btec, fumaric acid (H
2fum) and oxalic acid (H
2ox). Complexes (1) and (2) were structurally characterized by single-crystal X-ray diffraction, IR and UV–Vis spectroscopy, powder X-ray diffraction (PXRD) and thermogravimetic analysis–differential scanning calorimetry (TGA–DSC). Complex (1) displays a two-dimensional (2D) layer with the K
+ ion in a distorted pentagonal bipyramidal geometry and exhibits a uninodal 6-connected hxl/Shubnikov plane net (3,6) with {3
6.4
6.5
3} topology. Complex (2) displays a three-dimensional (3D) network structure, in which the Sr
2+ ion is in a distorted monocapped square antiprism geometry. The framework possess a binodal (5,8)-connected net with the Schläfli symbol {3
2.4
10.5
8.6
4.7
4}{3
2.4
6.5
2}
2. The 3D Hirshfeld surfaces and 2D fingerprint plots show that the main interactions are the O
H/H
O intermolecular interactions. Moreover, the thermal decompositions of (1) and (2) in the temperature range 303–1273 K revealed that they both decompose in three steps and transform to the corresponding metal oxide.
Supporting information
CCDC references: 2053685; 2053684
For both structures, data collection: APEX2 (Bruker, 2011); cell refinement: APEX2 (Bruker, 2011); data reduction: APEX2 (Bruker, 2011). Program(s) used to solve structure: SHELXS86 (Sheldrick, 2008) and SIR2004 (Burla et al., 2005) for K; SHELXS86 (Sheldrick, 2002) for Sr. For both structures, program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015). Molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt, 2001) for K; ORTEP-3 for Windows (Farrugia, 2012) for Sr. For both structures, software used to prepare material for publication: WinGX (Farrugia, 2012).
Poly[aqua(µ
6-benzene-1,2,4,5-tetracarboxylic
acid-
κ8O1:
O1,
O2:
O2':
O4:
O4,
O5:
O5')(µ-but-2-enedioato-
κ2O1:
O4)potassium(I)] (K)
top
Crystal data top
[K2(C4H2O4)(C10H6O8)(H2O)2] | F(000) = 492 |
Mr = 482.44 | Dx = 1.837 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 4306 reflections |
a = 8.3359 (2) Å | θ = 3.5–34.5° |
b = 17.0987 (5) Å | µ = 0.63 mm−1 |
c = 6.5405 (2) Å | T = 295 K |
β = 110.687 (2)° | Prism, colorless |
V = 872.13 (4) Å3 | 0.21 × 0.15 × 0.09 mm |
Z = 2 | |
Data collection top
Bruker APEXII diffractometer | 2975 reflections with I > 2σ(I) |
Radiation source: Enraf–Nonius FR590 | Rint = 0.035 |
CCD rotation images, thick slices scans | θmax = 34.8°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2002) | h = −13→13 |
Tmin = 0.674, Tmax = 0.747 | k = −27→26 |
15178 measured reflections | l = −10→10 |
3759 independent reflections | |
Refinement top
Refinement on F2 | Hydrogen site location: mixed |
Least-squares matrix: full | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.041 | w = 1/[σ2(Fo2) + (0.0634P)2 + 0.1981P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.120 | (Δ/σ)max = 0.002 |
S = 1.06 | Δρmax = 0.51 e Å−3 |
3759 reflections | Δρmin = −0.46 e Å−3 |
146 parameters | Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.024 (5) |
0 constraints | |
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 | x | y | z | Uiso*/Ueq | |
C1 | 0.93580 (15) | 0.66677 (6) | 0.97381 (19) | 0.0185 (2) | |
C2 | 0.97022 (13) | 0.58054 (6) | 0.99383 (17) | 0.01600 (18) | |
C3 | 0.83263 (13) | 0.52835 (6) | 0.94466 (16) | 0.01586 (18) | |
C4 | 1.13694 (14) | 0.55191 (6) | 1.05042 (18) | 0.01697 (19) | |
H4 | 1.2286 | 0.5866 | 1.0851 | 0.02* | |
C5 | 0.65238 (14) | 0.55624 (7) | 0.90375 (18) | 0.01760 (19) | |
C6 | 1.11060 (14) | 0.60140 (6) | 0.55870 (17) | 0.01701 (19) | |
C7 | 1.07784 (14) | 0.51546 (6) | 0.53281 (19) | 0.0188 (2) | |
H7 | 1.1714 | 0.482 | 0.5643 | 0.023* | |
O1 | 1.06794 (12) | 0.71036 (6) | 1.07318 (19) | 0.0296 (2) | |
H1 | 1.0399 | 0.7565 | 1.0554 | 0.044* | |
O2 | 0.79288 (13) | 0.69178 (6) | 0.86869 (18) | 0.0301 (2) | |
O1W | 0.41584 (15) | 0.73427 (8) | 0.00636 (19) | 0.0335 (2) | |
H1W | 0.338 (3) | 0.7621 (15) | 0.016 (4) | 0.05* | |
H2W | 0.370 (3) | 0.7013 (15) | −0.091 (4) | 0.05* | |
O3 | 0.60596 (13) | 0.57607 (6) | 1.05134 (16) | 0.0282 (2) | |
O4 | 0.55295 (12) | 0.55313 (6) | 0.69666 (15) | 0.0259 (2) | |
O5 | 1.26422 (11) | 0.62429 (6) | 0.62434 (18) | 0.0280 (2) | |
O6 | 0.98499 (12) | 0.64685 (5) | 0.51763 (18) | 0.0265 (2) | |
K1 | 0.63695 (4) | 0.66986 (2) | 0.39791 (5) | 0.02661 (10) | |
H2 | 0.447 (3) | 0.5705 (12) | 0.684 (3) | 0.04* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.0178 (5) | 0.0124 (4) | 0.0240 (5) | 0.0003 (4) | 0.0057 (4) | 0.0001 (4) |
C2 | 0.0152 (4) | 0.0111 (4) | 0.0200 (4) | 0.0012 (3) | 0.0040 (3) | 0.0003 (3) |
C3 | 0.0143 (4) | 0.0130 (4) | 0.0187 (4) | 0.0014 (3) | 0.0038 (3) | 0.0000 (3) |
C4 | 0.0150 (4) | 0.0117 (4) | 0.0225 (4) | 0.0003 (3) | 0.0046 (3) | −0.0001 (3) |
C5 | 0.0157 (4) | 0.0129 (4) | 0.0226 (4) | 0.0009 (3) | 0.0048 (3) | −0.0005 (3) |
C6 | 0.0155 (4) | 0.0111 (4) | 0.0220 (4) | −0.0002 (3) | 0.0036 (3) | 0.0005 (3) |
C7 | 0.0176 (5) | 0.0112 (4) | 0.0251 (5) | 0.0007 (4) | 0.0042 (4) | 0.0002 (4) |
O1 | 0.0199 (4) | 0.0121 (4) | 0.0491 (6) | −0.0003 (3) | 0.0028 (4) | −0.0007 (4) |
O2 | 0.0203 (4) | 0.0158 (4) | 0.0451 (6) | 0.0038 (3) | 0.0003 (4) | 0.0009 (4) |
O1W | 0.0268 (5) | 0.0388 (6) | 0.0351 (5) | 0.0012 (4) | 0.0109 (4) | −0.0030 (4) |
O3 | 0.0243 (4) | 0.0335 (5) | 0.0285 (4) | 0.0057 (4) | 0.0114 (3) | −0.0034 (4) |
O4 | 0.0162 (4) | 0.0330 (5) | 0.0238 (4) | 0.0039 (3) | 0.0013 (3) | −0.0034 (3) |
O5 | 0.0150 (4) | 0.0169 (4) | 0.0459 (5) | −0.0020 (3) | 0.0031 (4) | −0.0008 (4) |
O6 | 0.0172 (4) | 0.0124 (4) | 0.0468 (5) | 0.0013 (3) | 0.0076 (4) | 0.0004 (4) |
K1 | 0.02380 (14) | 0.02474 (16) | 0.02974 (15) | 0.00048 (10) | 0.00754 (10) | −0.00155 (9) |
Geometric parameters (Å, º) top
C1—O2 | 1.2231 (14) | O1—H1 | 0.82 |
C1—O1 | 1.2982 (15) | O2—K1iii | 2.7384 (10) |
C1—C2 | 1.4989 (15) | O2—K1 | 2.9127 (11) |
C2—C4 | 1.3946 (15) | O1W—K1iv | 2.7406 (12) |
C2—C3 | 1.3980 (15) | O1W—K1 | 2.7988 (12) |
C3—C4i | 1.3937 (15) | O1W—H1W | 0.82 (3) |
C3—C5 | 1.5075 (15) | O1W—H2W | 0.84 (3) |
C4—C3i | 1.3938 (15) | O3—K1v | 2.7134 (10) |
C4—H4 | 0.93 | O4—K1 | 3.0429 (11) |
C5—O3 | 1.2085 (14) | O4—H2 | 0.91 (2) |
C5—O4 | 1.3158 (14) | O6—K1 | 2.7532 (10) |
C6—O6 | 1.2545 (14) | K1—O3vi | 2.7135 (10) |
C6—O5 | 1.2605 (14) | K1—O2iv | 2.7383 (10) |
C6—C7 | 1.4932 (15) | K1—O1Wiii | 2.7405 (12) |
C7—C7ii | 1.325 (2) | K1—K1iii | 4.2667 (4) |
C7—H7 | 0.93 | K1—K1iv | 4.2667 (4) |
| | | |
O2—C1—O1 | 124.50 (11) | O3vi—K1—O2iv | 111.08 (4) |
O2—C1—C2 | 120.75 (10) | O3vi—K1—O1Wiii | 134.06 (3) |
O1—C1—C2 | 114.74 (10) | O2iv—K1—O1Wiii | 83.14 (4) |
C4—C2—C3 | 119.78 (10) | O3vi—K1—O6 | 86.15 (3) |
C4—C2—C1 | 120.70 (10) | O2iv—K1—O6 | 70.42 (3) |
C3—C2—C1 | 119.45 (9) | O1Wiii—K1—O6 | 138.53 (3) |
C4i—C3—C2 | 119.69 (10) | O3vi—K1—O1W | 68.32 (3) |
C4i—C3—C5 | 118.51 (10) | O2iv—K1—O1W | 76.80 (3) |
C2—C3—C5 | 121.61 (10) | O1Wiii—K1—O1W | 73.49 (2) |
C3i—C4—C2 | 120.52 (10) | O6—K1—O1W | 127.13 (3) |
C3i—C4—H4 | 119.7 | O3vi—K1—O2 | 146.55 (3) |
C2—C4—H4 | 119.7 | O2iv—K1—O2 | 85.24 (3) |
O3—C5—O4 | 124.79 (11) | O1Wiii—K1—O2 | 74.88 (3) |
O3—C5—C3 | 121.82 (10) | O6—K1—O2 | 71.69 (3) |
O4—C5—C3 | 113.32 (9) | O1W—K1—O2 | 145.12 (3) |
O6—C6—O5 | 123.45 (11) | O3vi—K1—O4 | 99.97 (3) |
O6—C6—C7 | 118.68 (10) | O2iv—K1—O4 | 146.52 (3) |
O5—C6—C7 | 117.86 (10) | O1Wiii—K1—O4 | 84.13 (3) |
C7ii—C7—C6 | 123.27 (13) | O6—K1—O4 | 100.49 (3) |
C7ii—C7—H7 | 118.4 | O1W—K1—O4 | 128.25 (3) |
C6—C7—H7 | 118.4 | O2—K1—O4 | 61.54 (3) |
C1—O1—H1 | 109.5 | O3vi—K1—K1iii | 173.77 (2) |
C1—O2—K1iii | 130.91 (8) | O2iv—K1—K1iii | 68.11 (3) |
C1—O2—K1 | 122.11 (9) | O1Wiii—K1—K1iii | 40.13 (3) |
K1iii—O2—K1 | 98.01 (3) | O6—K1—K1iii | 99.16 (2) |
K1iv—O1W—K1 | 100.75 (4) | O1W—K1—K1iii | 105.68 (3) |
K1iv—O1W—H1W | 107.1 (17) | O2—K1—K1iii | 39.460 (19) |
K1—O1W—H1W | 115.9 (18) | O4—K1—K1iii | 82.349 (19) |
K1iv—O1W—H2W | 112.1 (17) | O3vi—K1—K1iv | 76.41 (2) |
K1—O1W—H2W | 114.1 (17) | O2iv—K1—K1iv | 42.53 (2) |
H1W—O1W—H2W | 107 (2) | O1Wiii—K1—K1iv | 89.79 (3) |
C5—O3—K1v | 150.49 (9) | O6—K1—K1iv | 91.40 (2) |
C5—O4—K1 | 115.49 (8) | O1W—K1—K1iv | 39.13 (2) |
C5—O4—H2 | 108.5 (13) | O2—K1—K1iv | 127.36 (2) |
K1—O4—H2 | 99.5 (13) | O4—K1—K1iv | 167.372 (18) |
C6—O6—K1 | 149.93 (8) | K1iii—K1—K1iv | 100.073 (13) |
| | | |
O2—C1—C2—C4 | 159.54 (12) | C2—C3—C5—O4 | 106.52 (12) |
O1—C1—C2—C4 | −19.78 (15) | O6—C6—C7—C7ii | 0.4 (2) |
O2—C1—C2—C3 | −17.30 (17) | O5—C6—C7—C7ii | 179.31 (14) |
O1—C1—C2—C3 | 163.38 (11) | O1—C1—O2—K1iii | −25.51 (19) |
C4—C2—C3—C4i | −0.91 (17) | C2—C1—O2—K1iii | 155.25 (8) |
C1—C2—C3—C4i | 175.96 (10) | O1—C1—O2—K1 | 114.09 (12) |
C4—C2—C3—C5 | 174.06 (10) | C2—C1—O2—K1 | −65.16 (14) |
C1—C2—C3—C5 | −9.07 (15) | O4—C5—O3—K1v | −124.08 (16) |
C3—C2—C4—C3i | 0.92 (17) | C3—C5—O3—K1v | 59.1 (2) |
C1—C2—C4—C3i | −175.91 (10) | O3—C5—O4—K1 | 113.41 (12) |
C4i—C3—C5—O3 | 98.71 (14) | C3—C5—O4—K1 | −69.53 (11) |
C2—C3—C5—O3 | −76.32 (15) | O5—C6—O6—K1 | −176.13 (12) |
C4i—C3—C5—O4 | −78.45 (13) | C7—C6—O6—K1 | 2.7 (2) |
Symmetry codes: (i) −x+2, −y+1, −z+2; (ii) −x+2, −y+1, −z+1; (iii) x, −y+3/2, z+1/2; (iv) x, −y+3/2, z−1/2; (v) x, y, z+1; (vi) x, y, z−1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1···O6iii | 0.82 | 1.71 | 2.5286 (13) | 179 |
O4—H2···O5vii | 0.91 (2) | 1.70 (2) | 2.5870 (13) | 164 (2) |
O1W—H2W···O5viii | 0.84 (3) | 2.19 (3) | 3.0242 (16) | 172 (2) |
O1W—H1W···O1viii | 0.82 (3) | 2.57 (2) | 3.1087 (15) | 124 (2) |
O1W—H1W···O5ix | 0.82 (3) | 2.23 (3) | 2.9548 (16) | 147 (2) |
O1—H1···O6iii | 0.82 | 1.71 | 2.5286 (13) | 179 |
O4—H2···O5vii | 0.91 (2) | 1.70 (2) | 2.5870 (13) | 164 (2) |
O1W—H2W···O5viii | 0.84 (3) | 2.19 (3) | 3.0242 (16) | 172 (2) |
O1W—H1W···O1viii | 0.82 (3) | 2.57 (2) | 3.1087 (15) | 124 (2) |
O1W—H1W···O5ix | 0.82 (3) | 2.23 (3) | 2.9548 (16) | 147 (2) |
O1—H1···O6iii | 0.82 | 1.71 | 2.5286 (13) | 179 |
O4—H2···O5vii | 0.91 (2) | 1.70 (2) | 2.5870 (13) | 164 (2) |
O1W—H2W···O5viii | 0.84 (3) | 2.19 (3) | 3.0242 (16) | 172 (2) |
O1W—H1W···O1viii | 0.82 (3) | 2.57 (2) | 3.1087 (15) | 124 (2) |
O1W—H1W···O5ix | 0.82 (3) | 2.23 (3) | 2.9548 (16) | 147 (2) |
Symmetry codes: (iii) x, −y+3/2, z+1/2; (vii) x−1, y, z; (viii) x−1, y, z−1; (ix) x−1, −y+3/2, z−1/2. |
Poly[aqua(µ
8-2,5-dicarboxybenzene-1,4-dicarboxylato-
κ12O1:
O1',
O2:
O2,
O2':
O2':
O4:
O4',
O5:
O5,
O5':
O5')strontium(II)] (Sr)
top
Crystal data top
[Sr2(C2O4)(C10H4O8)(H2O)2] | Z = 1 |
Mr = 551.42 | F(000) = 268 |
Triclinic, P1 | Dx = 2.296 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.0691 (11) Å | Cell parameters from 9963 reflections |
b = 7.8482 (12) Å | θ = 3.4–36.1° |
c = 7.9767 (12) Å | µ = 6.77 mm−1 |
α = 99.938 (7)° | T = 295 K |
β = 107.918 (6)° | Prism, colorless |
γ = 101.824 (6)° | 0.23 × 0.19 × 0.11 mm |
V = 398.74 (11) Å3 | |
Data collection top
Bruker APEXII diffractometer | 3618 reflections with I > 2σ(I) |
Radiation source: Enraf–Nonius FR590 | Rint = 0.015 |
CCD rotation images, thick slices scans | θmax = 36.1°, θmin = 4.9° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2002) | h = −11→11 |
Tmin = 0.581, Tmax = 0.747 | k = −10→12 |
10965 measured reflections | l = −10→13 |
3740 independent reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.013 | Hydrogen site location: mixed |
wR(F2) = 0.034 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | w = 1/[σ2(Fo2) + 0.0825P] where P = (Fo2 + 2Fc2)/3 |
3740 reflections | (Δ/σ)max = 0.003 |
136 parameters | Δρmax = 0.58 e Å−3 |
3 restraints | Δρmin = −0.39 e Å−3 |
0 constraints | |
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 | x | y | z | Uiso*/Ueq | |
Sr1 | 0.83251 (2) | 0.14827 (2) | 0.63190 (2) | 0.00640 (2) | |
O1W | 0.76443 (11) | −0.10423 (10) | 0.77754 (10) | 0.01890 (13) | |
H1W | 0.839 (2) | −0.147 (2) | 0.857 (2) | 0.028* | |
H2W | 0.6406 (19) | −0.167 (2) | 0.735 (2) | 0.028* | |
O1 | 0.47464 (9) | 0.13075 (9) | 0.63408 (8) | 0.01216 (10) | |
O4 | 0.67613 (10) | 0.31300 (9) | 1.38704 (8) | 0.01358 (10) | |
O2 | 0.17158 (8) | 0.07297 (8) | 0.66983 (8) | 0.01006 (9) | |
O3 | 0.82622 (10) | 0.61042 (8) | 1.48312 (8) | 0.01383 (11) | |
O6 | 1.01120 (10) | 0.27809 (8) | 0.98772 (8) | 0.01337 (10) | |
C5 | 0.70583 (11) | 0.46351 (10) | 1.35895 (10) | 0.00873 (11) | |
C3 | 0.52885 (11) | 0.33677 (10) | 1.02990 (10) | 0.00801 (11) | |
H3 | 0.5495 | 0.2279 | 1.051 | 0.01* | |
C4 | 0.60311 (10) | 0.48956 (10) | 1.17556 (9) | 0.00733 (10) | |
C2 | 0.42455 (10) | 0.34469 (9) | 0.85375 (9) | 0.00654 (10) | |
C6 | 1.02617 (11) | 0.43548 (10) | 1.06204 (10) | 0.00824 (11) | |
C1 | 0.35070 (10) | 0.17133 (10) | 0.70680 (9) | 0.00703 (10) | |
O5 | 1.08020 (10) | 0.50487 (8) | 1.23130 (8) | 0.01207 (10) | |
H33 | 0.866 (2) | 0.586 (2) | 1.590 (2) | 0.018* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Sr1 | 0.00662 (3) | 0.00655 (3) | 0.00545 (3) | 0.00224 (2) | 0.00138 (2) | 0.00092 (2) |
O1W | 0.0150 (3) | 0.0172 (3) | 0.0204 (3) | 0.0002 (2) | −0.0007 (2) | 0.0123 (2) |
O1 | 0.0097 (2) | 0.0136 (2) | 0.0123 (2) | 0.00336 (18) | 0.00543 (18) | −0.0018 (2) |
O4 | 0.0173 (2) | 0.0099 (2) | 0.0096 (2) | 0.00085 (19) | −0.00012 (19) | 0.00492 (19) |
O2 | 0.00706 (19) | 0.0099 (2) | 0.0103 (2) | 0.00033 (16) | 0.00204 (16) | −0.00049 (18) |
O3 | 0.0209 (3) | 0.0091 (2) | 0.0055 (2) | 0.0025 (2) | −0.00186 (19) | 0.00082 (18) |
O6 | 0.0210 (3) | 0.0087 (2) | 0.0081 (2) | 0.0061 (2) | 0.00131 (19) | 0.00126 (18) |
C5 | 0.0103 (2) | 0.0093 (3) | 0.0055 (2) | 0.0028 (2) | 0.0012 (2) | 0.0022 (2) |
C3 | 0.0101 (2) | 0.0065 (2) | 0.0060 (2) | 0.0023 (2) | 0.0010 (2) | 0.0012 (2) |
C4 | 0.0087 (2) | 0.0073 (3) | 0.0050 (2) | 0.0022 (2) | 0.00111 (19) | 0.0014 (2) |
C2 | 0.0072 (2) | 0.0066 (3) | 0.0049 (2) | 0.00169 (19) | 0.00135 (19) | 0.0008 (2) |
C6 | 0.0094 (2) | 0.0086 (3) | 0.0058 (2) | 0.0028 (2) | 0.0011 (2) | 0.0022 (2) |
C1 | 0.0076 (2) | 0.0071 (3) | 0.0055 (2) | 0.00268 (19) | 0.00124 (19) | 0.0008 (2) |
O5 | 0.0188 (3) | 0.0106 (2) | 0.0046 (2) | 0.00406 (19) | 0.00135 (18) | 0.00158 (18) |
Geometric parameters (Å, º) top
Sr1—O1W | 2.5012 (8) | O2—C1 | 1.2558 (9) |
Sr1—O1 | 2.5109 (7) | O2—Sr1vii | 2.5263 (7) |
Sr1—O2i | 2.5263 (7) | O2—Sr1iv | 2.7024 (7) |
Sr1—O4ii | 2.6148 (7) | O3—C5 | 1.3114 (10) |
Sr1—O5iii | 2.6181 (7) | O3—Sr1iii | 3.2153 (8) |
Sr1—O6 | 2.6377 (7) | O3—H33 | 0.877 (16) |
Sr1—O2iv | 2.7023 (7) | O6—C6 | 1.2424 (10) |
Sr1—O1iv | 2.7612 (7) | C5—C4 | 1.4898 (10) |
Sr1—C1iv | 3.0733 (8) | C3—C2 | 1.3904 (10) |
Sr1—O3iii | 3.2153 (8) | C3—C4 | 1.3961 (10) |
Sr1—Sr1v | 4.3687 (5) | C3—H3 | 0.93 |
Sr1—Sr1iv | 4.4366 (7) | C4—C2viii | 1.4022 (10) |
Sr1—H2W | 2.941 (16) | C2—C4viii | 1.4022 (10) |
O1W—H1W | 0.852 (13) | C2—C1 | 1.5099 (10) |
O1W—H2W | 0.841 (13) | C6—O5 | 1.2685 (9) |
O1—C1 | 1.2526 (9) | C6—C6iii | 1.5545 (15) |
O1—Sr1iv | 2.7612 (7) | C1—Sr1iv | 3.0733 (8) |
O4—C5 | 1.2281 (10) | O5—Sr1iii | 2.6180 (7) |
O4—Sr1vi | 2.6148 (7) | | |
| | | |
O1W—Sr1—O1 | 77.03 (2) | O2i—Sr1—Sr1iv | 135.979 (16) |
O1W—Sr1—O2i | 83.69 (2) | O4ii—Sr1—Sr1iv | 74.189 (16) |
O1—Sr1—O2i | 160.64 (2) | O5iii—Sr1—Sr1iv | 116.658 (16) |
O1W—Sr1—O4ii | 146.31 (2) | O6—Sr1—Sr1iv | 122.370 (17) |
O1—Sr1—O4ii | 75.36 (2) | O2iv—Sr1—Sr1iv | 78.169 (16) |
O2i—Sr1—O4ii | 121.96 (2) | O1iv—Sr1—Sr1iv | 30.991 (13) |
O1W—Sr1—O5iii | 129.18 (2) | C1iv—Sr1—Sr1iv | 54.925 (15) |
O1—Sr1—O5iii | 86.72 (2) | O3iii—Sr1—Sr1iv | 136.162 (13) |
O2i—Sr1—O5iii | 107.19 (2) | Sr1v—Sr1—Sr1iv | 106.797 (12) |
O4ii—Sr1—O5iii | 67.90 (2) | O1W—Sr1—H2W | 15.2 (3) |
O1W—Sr1—O6 | 72.18 (3) | O1—Sr1—H2W | 64.8 (3) |
O1—Sr1—O6 | 93.95 (2) | O2i—Sr1—H2W | 95.8 (3) |
O2i—Sr1—O6 | 81.69 (2) | O4ii—Sr1—H2W | 131.1 (3) |
O4ii—Sr1—O6 | 128.48 (2) | O5iii—Sr1—H2W | 132.8 (3) |
O5iii—Sr1—O6 | 61.19 (2) | O6—Sr1—H2W | 82.9 (3) |
O1W—Sr1—O2iv | 92.93 (3) | O2iv—Sr1—H2W | 89.4 (3) |
O1—Sr1—O2iv | 112.128 (19) | O1iv—Sr1—H2W | 60.7 (3) |
O2i—Sr1—O2iv | 66.70 (2) | C1iv—Sr1—H2W | 72.0 (3) |
O4ii—Sr1—O2iv | 80.07 (2) | O3iii—Sr1—H2W | 155.7 (3) |
O5iii—Sr1—O2iv | 137.44 (2) | Sr1v—Sr1—H2W | 93.0 (3) |
O6—Sr1—O2iv | 146.54 (2) | Sr1iv—Sr1—H2W | 56.9 (3) |
O1W—Sr1—O1iv | 73.19 (2) | Sr1—O1W—H1W | 134.9 (11) |
O1—Sr1—O1iv | 65.48 (2) | Sr1—O1W—H2W | 113.7 (11) |
O2i—Sr1—O1iv | 107.31 (2) | H1W—O1W—H2W | 111.3 (15) |
O4ii—Sr1—O1iv | 78.00 (2) | C1—O1—Sr1 | 152.60 (5) |
O5iii—Sr1—O1iv | 140.61 (2) | C1—O1—Sr1iv | 92.08 (4) |
O6—Sr1—O1iv | 142.90 (2) | Sr1—O1—Sr1iv | 114.52 (2) |
O2iv—Sr1—O1iv | 47.781 (19) | C5—O4—Sr1vi | 139.52 (5) |
O1W—Sr1—C1iv | 80.08 (3) | C1—O2—Sr1vii | 131.37 (5) |
O1—Sr1—C1iv | 89.37 (2) | C1—O2—Sr1iv | 94.77 (4) |
O2i—Sr1—C1iv | 85.54 (2) | Sr1vii—O2—Sr1iv | 113.30 (2) |
O4ii—Sr1—C1iv | 80.68 (2) | C5—O3—Sr1iii | 115.15 (5) |
O5iii—Sr1—C1iv | 148.31 (2) | C5—O3—H33 | 109.5 (10) |
O6—Sr1—C1iv | 150.50 (2) | Sr1iii—O3—H33 | 118.2 (10) |
O2iv—Sr1—C1iv | 24.031 (18) | C6—O6—Sr1 | 121.27 (5) |
O1iv—Sr1—C1iv | 24.035 (18) | O4—C5—O3 | 123.99 (7) |
O1W—Sr1—O3iii | 143.99 (2) | O4—C5—C4 | 120.71 (7) |
O1—Sr1—O3iii | 138.91 (2) | O3—C5—C4 | 115.30 (7) |
O2i—Sr1—O3iii | 60.44 (2) | C2—C3—C4 | 121.07 (7) |
O4ii—Sr1—O3iii | 66.56 (2) | C2—C3—H3 | 119.5 |
O5iii—Sr1—O3iii | 65.46 (2) | C4—C3—H3 | 119.5 |
O6—Sr1—O3iii | 97.71 (2) | C3—C4—C2viii | 120.34 (7) |
O2iv—Sr1—O3iii | 76.627 (19) | C3—C4—C5 | 116.31 (7) |
O1iv—Sr1—O3iii | 118.27 (2) | C2viii—C4—C5 | 123.34 (6) |
C1iv—Sr1—O3iii | 98.89 (2) | C3—C2—C4viii | 118.59 (6) |
O1W—Sr1—Sr1v | 88.17 (2) | C3—C2—C1 | 116.58 (6) |
O1—Sr1—Sr1v | 141.129 (15) | C4viii—C2—C1 | 124.82 (6) |
O2i—Sr1—Sr1v | 34.618 (14) | O6—C6—O5 | 126.98 (7) |
O4ii—Sr1—Sr1v | 101.506 (19) | O6—C6—C6iii | 117.90 (8) |
O5iii—Sr1—Sr1v | 128.792 (16) | O5—C6—C6iii | 115.12 (8) |
O6—Sr1—Sr1v | 115.629 (17) | O1—C1—O2 | 123.86 (7) |
O2iv—Sr1—Sr1v | 32.079 (13) | O1—C1—C2 | 118.01 (6) |
O1iv—Sr1—Sr1v | 75.898 (17) | O2—C1—C2 | 118.06 (6) |
C1iv—Sr1—Sr1v | 52.415 (16) | O1—C1—Sr1iv | 63.88 (4) |
O3iii—Sr1—Sr1v | 64.637 (16) | O2—C1—Sr1iv | 61.20 (4) |
O1W—Sr1—Sr1iv | 72.120 (18) | C2—C1—Sr1iv | 171.05 (5) |
O1—Sr1—Sr1iv | 34.489 (15) | C6—O5—Sr1iii | 122.58 (5) |
| | | |
Sr1vi—O4—C5—O3 | −13.89 (14) | Sr1iv—O1—C1—O2 | 12.78 (8) |
Sr1vi—O4—C5—C4 | 166.18 (6) | Sr1—O1—C1—C2 | 23.27 (16) |
Sr1iii—O3—C5—O4 | 128.17 (7) | Sr1iv—O1—C1—C2 | −170.17 (6) |
Sr1iii—O3—C5—C4 | −51.89 (8) | Sr1—O1—C1—Sr1iv | −166.57 (13) |
C2—C3—C4—C2viii | −0.65 (12) | Sr1vii—O2—C1—O1 | −140.14 (6) |
C2—C3—C4—C5 | 177.92 (6) | Sr1iv—O2—C1—O1 | −13.10 (8) |
O4—C5—C4—C3 | −19.42 (11) | Sr1vii—O2—C1—C2 | 42.80 (9) |
O3—C5—C4—C3 | 160.64 (7) | Sr1iv—O2—C1—C2 | 169.85 (6) |
O4—C5—C4—C2viii | 159.10 (8) | Sr1vii—O2—C1—Sr1iv | −127.05 (6) |
O3—C5—C4—C2viii | −20.84 (11) | C3—C2—C1—O1 | −85.84 (9) |
C4—C3—C2—C4viii | 0.64 (12) | C4viii—C2—C1—O1 | 93.59 (9) |
C4—C3—C2—C1 | −179.89 (6) | C3—C2—C1—O2 | 91.39 (8) |
Sr1—O6—C6—O5 | 168.87 (6) | C4viii—C2—C1—O2 | −89.18 (9) |
Sr1—O6—C6—C6iii | −11.05 (11) | O6—C6—O5—Sr1iii | 168.67 (6) |
Sr1—O1—C1—O2 | −153.79 (9) | C6iii—C6—O5—Sr1iii | −11.41 (11) |
Symmetry codes: (i) x+1, y, z; (ii) x, y, z−1; (iii) −x+2, −y+1, −z+2; (iv) −x+1, −y, −z+1; (v) −x+2, −y, −z+1; (vi) x, y, z+1; (vii) x−1, y, z; (viii) −x+1, −y+1, −z+2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W···O6ix | 0.85 | 1.95 | 2.7973 (4) | 172 |
O1W—H2W···O4x | 0.84 | 2.12 | 2.9594 (5) | 175 |
O3—H33···O5xi | 0.877 (16) | 1.677 (15) | 2.5446 (4) | 168.00 |
Symmetry codes: (ix) −x+2, −y, −z+2; (x) −x+1, −y, −z+2; (xi) −x+2, −y+1, −z+3. |
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