Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229621000085/oc3008sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229621000085/oc3008Ksup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229621000085/oc3008Srsup3.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229621000085/oc3008sup4.pdf |
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).
[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 |
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 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 |
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. |
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* |
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) |
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. |
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. |
[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 |
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 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 |
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. |
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* |
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) |
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. |
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. |