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metal-organic compounds
The SrII atom in the title compound, {[Sr(C14H9O3)(H2O)2]·H2O}n, is chelated by the carboxyl and hydroxyl O atoms of two anions, and is coordinated by two water molecules that function in a bridging mode. The eight-coordinate configuration arises from additional interaction with the carboxyl O atoms which are already involved in chelation in adjacent molecules. The geometry is intermediate between dodecahedral and square antiprismatic in the linear chain structure.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804032799/sj6041sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804032799/sj6041Isup2.hkl |
CCDC reference: 262265
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.006 Å
- Disorder in solvent or counterion
- R factor = 0.047
- wR factor = 0.115
- Data-to-parameter ratio = 19.2
checkCIF/PLATON results
No syntax errors found Datablock: I
Alert level B PLAT415_ALERT_2_B Short Inter D-H..H-X H3W2 .. H27 .. 2.04 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O2W - H2W1 ... ?
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.97 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.04 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 24 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O4 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C25 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Sr1 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 33.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 9 PLAT733_ALERT_1_C Torsion Calc -17.8(3), Rep -17.76(10) ...... 3.00 su-Rat O4 -SR1 -O4 -SR1 2.646 1.555 1.555 2.656
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 5722 Count of symmetry unique reflns 3228 Completeness (_total/calc) 177.26% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2494 Fraction of Friedel pairs measured 0.773 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
catena-Poly[[strontium(II)-di-µ-aqua-di-µ-9-hydroxy-fluorene-9-carboxylato] monohydrate] top
Crystal data top
[Sr(C14H9O3)(H2O)2]·H2O | F(000) = 604 |
Mr = 592.09 | Dx = 1.510 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2yb | Cell parameters from 11087 reflections |
a = 12.727 (3) Å | θ = 3.3–27.4° |
b = 7.231 (1) Å | µ = 2.12 mm−1 |
c = 14.947 (3) Å | T = 295 K |
β = 108.79 (3)° | Block, colourless |
V = 1302.2 (4) Å3 | 0.37 × 0.25 × 0.18 mm |
Z = 2 |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 5722 independent reflections |
Radiation source: fine-focus sealed tube | 4864 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.037 |
ω scans | θmax = 27.5°, θmin = 3.2° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −16→16 |
Tmin = 0.544, Tmax = 0.701 | k = −9→9 |
11926 measured reflections | l = −17→19 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.047 | H-atom parameters constrained |
wR(F2) = 0.115 | w = 1/[σ2(Fo2) + (0.0611P)2 + 0.6925P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.001 |
5722 reflections | Δρmax = 0.98 e Å−3 |
298 parameters | Δρmin = −0.48 e Å−3 |
7 restraints | Absolute structure: Flack (1983), with 3266 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.007 (9) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Sr1 | 0.46685 (3) | 0.50001 (8) | 0.44892 (2) | 0.04150 (11) | |
O1 | 0.3767 (2) | 0.1808 (4) | 0.4319 (3) | 0.0616 (9) | |
O2 | 0.2353 (2) | −0.0081 (7) | 0.4112 (3) | 0.0710 (9) | |
O3 | 0.2589 (2) | 0.4648 (4) | 0.3610 (3) | 0.0617 (9) | |
H3O | 0.2228 | 0.5622 | 0.3383 | 0.074* | |
O4 | 0.5035 (4) | 0.8220 (4) | 0.3958 (2) | 0.0674 (11) | |
O5 | 0.5959 (3) | 1.0101 (7) | 0.3329 (2) | 0.0761 (10) | |
O6 | 0.5286 (3) | 0.5380 (4) | 0.3002 (2) | 0.0538 (8) | |
H6O | 0.5369 | 0.4404 | 0.2715 | 0.065* | |
O1W | 0.6197 (2) | 0.2535 (5) | 0.4743 (2) | 0.0459 (7) | |
H1W1 | 0.6822 | 0.2907 | 0.5112 | 0.055* | |
H1W2 | 0.6273 | 0.2174 | 0.4223 | 0.055* | |
O2W | 0.1342 (4) | 0.7484 (7) | 0.2716 (4) | 0.1072 (19) | |
H2W1 | 0.0898 | 0.7734 | 0.2166 | 0.129* | |
H2W2 | 0.1557 | 0.8484 | 0.3019 | 0.129* | |
O3W | 0.4993 (13) | 0.2483 (17) | 0.1854 (9) | 0.100 (4) | 0.50 |
H3W1 | 0.5282 | 0.1544 | 0.2204 | 0.120* | 0.50 |
H3W2 | 0.5393 | 0.2557 | 0.1472 | 0.120* | 0.50 |
O3W' | 0.5886 (12) | 0.2549 (16) | 0.2086 (8) | 0.100 (4) | 0.50 |
H3W3 | 0.5924 | 0.1573 | 0.2429 | 0.120* | 0.50 |
H3W4 | 0.5361 | 0.2283 | 0.1558 | 0.120* | 0.50 |
C1 | 0.2780 (4) | 0.1425 (7) | 0.4017 (4) | 0.0536 (11) | |
C2 | 0.1985 (3) | 0.2943 (6) | 0.3469 (3) | 0.0468 (10) | |
C3 | 0.0974 (2) | 0.3034 (5) | 0.3762 (2) | 0.0539 (11) | |
C4 | 0.0869 (4) | 0.3537 (6) | 0.4627 (2) | 0.0765 (16) | |
H4 | 0.1484 | 0.3966 | 0.5109 | 0.092* | |
C5 | −0.0154 (4) | 0.3399 (7) | 0.4770 (3) | 0.111 (3) | |
H5 | −0.0225 | 0.3735 | 0.5348 | 0.133* | |
C6 | −0.1073 (3) | 0.2757 (8) | 0.4048 (4) | 0.111 (3) | |
H6 | −0.1757 | 0.2665 | 0.4144 | 0.133* | |
C7 | −0.0968 (2) | 0.2255 (7) | 0.3184 (3) | 0.092 (2) | |
H7 | −0.1582 | 0.1826 | 0.2701 | 0.110* | |
C8 | 0.0056 (3) | 0.2393 (5) | 0.3040 (2) | 0.0589 (12) | |
C9 | 0.1517 (3) | 0.2433 (6) | 0.2449 (2) | 0.0534 (12) | |
C10 | 0.2037 (3) | 0.2288 (7) | 0.1764 (3) | 0.0777 (16) | |
H10 | 0.2793 | 0.2518 | 0.1921 | 0.093* | |
C11 | 0.1425 (5) | 0.1800 (8) | 0.0844 (3) | 0.106 (3) | |
H11 | 0.1772 | 0.1703 | 0.0385 | 0.127* | |
C12 | 0.0293 (5) | 0.1456 (8) | 0.0609 (2) | 0.116 (3) | |
H12 | −0.0116 | 0.1129 | −0.0007 | 0.139* | |
C13 | −0.0226 (3) | 0.1601 (7) | 0.1294 (3) | 0.095 (2) | |
H13 | −0.0983 | 0.1371 | 0.1137 | 0.114* | |
C14 | 0.0386 (3) | 0.2090 (6) | 0.2214 (2) | 0.0606 (13) | |
C15 | 0.5490 (4) | 0.8601 (6) | 0.3373 (3) | 0.0522 (11) | |
C16 | 0.5495 (4) | 0.7116 (6) | 0.2633 (3) | 0.0472 (10) | |
C17 | 0.6555 (3) | 0.7196 (5) | 0.2401 (2) | 0.0546 (12) | |
C18 | 0.7618 (3) | 0.6702 (6) | 0.2965 (2) | 0.0722 (15) | |
H18 | 0.7731 | 0.6228 | 0.3568 | 0.087* | |
C19 | 0.8510 (2) | 0.6915 (7) | 0.2630 (4) | 0.100 (2) | |
H19 | 0.9220 | 0.6585 | 0.3007 | 0.120* | |
C20 | 0.8340 (3) | 0.7623 (7) | 0.1729 (4) | 0.101 (2) | |
H20 | 0.8937 | 0.7766 | 0.1505 | 0.122* | |
C21 | 0.7278 (4) | 0.8117 (6) | 0.1165 (3) | 0.088 (2) | |
H21 | 0.7164 | 0.8590 | 0.0562 | 0.106* | |
C22 | 0.6385 (3) | 0.7903 (5) | 0.1500 (2) | 0.0582 (12) | |
C23 | 0.4689 (3) | 0.7587 (5) | 0.17087 (19) | 0.0561 (13) | |
C24 | 0.3537 (3) | 0.7565 (7) | 0.1437 (3) | 0.0817 (18) | |
H24 | 0.3184 | 0.7187 | 0.1862 | 0.098* | |
C25 | 0.2912 (3) | 0.8108 (8) | 0.0529 (3) | 0.115 (3) | |
H25 | 0.2141 | 0.8094 | 0.0347 | 0.138* | |
C26 | 0.3440 (4) | 0.8673 (8) | −0.0107 (2) | 0.105 (3) | |
H26 | 0.3022 | 0.9037 | −0.0714 | 0.126* | |
C27 | 0.4592 (4) | 0.8695 (6) | 0.0165 (2) | 0.088 (2) | |
H27 | 0.4945 | 0.9073 | −0.0260 | 0.106* | |
C28 | 0.5217 (3) | 0.8152 (5) | 0.1073 (2) | 0.0641 (14) |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Sr1 | 0.03871 (16) | 0.03066 (15) | 0.0568 (2) | 0.0009 (2) | 0.01768 (12) | 0.0004 (2) |
O1 | 0.0344 (16) | 0.0360 (17) | 0.098 (3) | 0.0052 (12) | −0.0016 (15) | −0.0044 (16) |
O2 | 0.0472 (15) | 0.0419 (17) | 0.113 (2) | 0.005 (2) | 0.0107 (15) | 0.017 (3) |
O3 | 0.0424 (15) | 0.031 (2) | 0.098 (2) | −0.0002 (12) | 0.0038 (14) | 0.0003 (14) |
O4 | 0.124 (3) | 0.0382 (18) | 0.057 (2) | 0.0181 (19) | 0.054 (2) | 0.0069 (14) |
O5 | 0.118 (3) | 0.043 (2) | 0.079 (2) | −0.012 (3) | 0.0484 (19) | −0.015 (2) |
O6 | 0.087 (2) | 0.029 (2) | 0.0547 (17) | 0.0026 (13) | 0.0355 (15) | 0.0014 (11) |
O1W | 0.0412 (15) | 0.0527 (18) | 0.0471 (16) | 0.0038 (13) | 0.0187 (12) | 0.0040 (13) |
O2W | 0.080 (3) | 0.054 (3) | 0.155 (5) | 0.008 (2) | −0.008 (3) | −0.003 (3) |
O3W | 0.189 (11) | 0.049 (3) | 0.079 (5) | 0.022 (8) | 0.066 (8) | 0.002 (3) |
O3W' | 0.189 (11) | 0.049 (3) | 0.079 (5) | 0.022 (8) | 0.066 (8) | 0.002 (3) |
C1 | 0.040 (2) | 0.039 (2) | 0.073 (3) | 0.0054 (19) | 0.006 (2) | −0.005 (2) |
C2 | 0.034 (2) | 0.033 (2) | 0.067 (3) | 0.0034 (16) | 0.0059 (18) | 0.0006 (18) |
C3 | 0.048 (2) | 0.041 (2) | 0.073 (3) | 0.0114 (19) | 0.020 (2) | 0.010 (2) |
C4 | 0.094 (4) | 0.064 (4) | 0.075 (4) | 0.021 (3) | 0.031 (3) | 0.004 (3) |
C5 | 0.155 (8) | 0.088 (6) | 0.127 (7) | 0.051 (5) | 0.095 (6) | 0.034 (5) |
C6 | 0.084 (5) | 0.110 (7) | 0.165 (8) | 0.031 (5) | 0.077 (6) | 0.043 (6) |
C7 | 0.050 (3) | 0.081 (5) | 0.139 (6) | 0.009 (3) | 0.024 (4) | 0.031 (4) |
C8 | 0.034 (2) | 0.051 (3) | 0.085 (4) | 0.003 (2) | 0.010 (2) | 0.014 (2) |
C9 | 0.051 (3) | 0.044 (3) | 0.067 (3) | 0.003 (2) | 0.020 (2) | 0.002 (2) |
C10 | 0.080 (4) | 0.071 (4) | 0.089 (4) | 0.006 (3) | 0.036 (3) | 0.000 (3) |
C11 | 0.163 (8) | 0.094 (6) | 0.071 (5) | 0.011 (6) | 0.050 (5) | 0.001 (4) |
C12 | 0.163 (9) | 0.102 (7) | 0.066 (5) | −0.013 (6) | 0.014 (5) | 0.000 (4) |
C13 | 0.085 (4) | 0.091 (5) | 0.078 (4) | −0.021 (4) | −0.016 (3) | 0.015 (3) |
C14 | 0.052 (3) | 0.050 (3) | 0.069 (3) | −0.003 (2) | 0.004 (2) | 0.006 (2) |
C15 | 0.080 (3) | 0.041 (2) | 0.038 (2) | 0.014 (2) | 0.023 (2) | 0.0035 (17) |
C16 | 0.069 (3) | 0.035 (2) | 0.042 (2) | 0.005 (2) | 0.024 (2) | 0.0036 (16) |
C17 | 0.075 (3) | 0.041 (3) | 0.051 (3) | 0.000 (2) | 0.025 (2) | −0.0041 (19) |
C18 | 0.072 (4) | 0.057 (3) | 0.086 (4) | −0.001 (3) | 0.023 (3) | −0.008 (3) |
C19 | 0.073 (4) | 0.088 (5) | 0.144 (7) | −0.002 (4) | 0.044 (5) | −0.014 (5) |
C20 | 0.083 (5) | 0.101 (6) | 0.134 (7) | −0.018 (4) | 0.054 (5) | −0.018 (5) |
C21 | 0.134 (6) | 0.069 (4) | 0.088 (4) | −0.019 (4) | 0.073 (5) | −0.009 (3) |
C22 | 0.084 (4) | 0.040 (3) | 0.058 (3) | −0.009 (2) | 0.033 (3) | −0.0058 (19) |
C23 | 0.077 (4) | 0.039 (2) | 0.050 (3) | 0.010 (2) | 0.019 (3) | −0.006 (2) |
C24 | 0.081 (4) | 0.087 (5) | 0.073 (4) | 0.013 (4) | 0.020 (3) | −0.010 (3) |
C25 | 0.101 (5) | 0.128 (8) | 0.090 (5) | 0.042 (5) | −0.006 (4) | −0.021 (5) |
C26 | 0.145 (7) | 0.096 (6) | 0.052 (4) | 0.036 (5) | 0.000 (4) | −0.008 (3) |
C27 | 0.154 (7) | 0.061 (4) | 0.043 (3) | 0.016 (4) | 0.023 (4) | −0.002 (2) |
C28 | 0.119 (5) | 0.033 (2) | 0.044 (3) | 0.002 (3) | 0.032 (3) | −0.0046 (18) |
Geometric parameters (Å, º) top
Sr1—O1 | 2.553 (3) | C7—C8 | 1.3900 |
Sr1—O1i | 2.562 (3) | C7—H7 | 0.9300 |
Sr1—O3 | 2.561 (3) | C9—C10 | 1.3900 |
Sr1—O4 | 2.551 (3) | C9—C14 | 1.3900 |
Sr1—O4ii | 2.573 (3) | C10—C11 | 1.3900 |
Sr1—O6 | 2.600 (3) | C10—H10 | 0.9300 |
Sr1—O1W | 2.575 (3) | C11—C12 | 1.3900 |
Sr1—O1Wi | 2.589 (3) | C11—H11 | 0.9300 |
O1—C1 | 1.222 (5) | C12—C13 | 1.3900 |
O2—C1 | 1.246 (7) | C12—H12 | 0.9300 |
O3—C2 | 1.432 (5) | C13—C14 | 1.3900 |
O3—H3O | 0.8500 | C13—H13 | 0.9300 |
O4—C15 | 1.226 (6) | C15—C16 | 1.543 (6) |
O5—C15 | 1.250 (7) | C16—C23 | 1.471 (5) |
O6—C16 | 1.430 (5) | C16—C17 | 1.499 (5) |
O6—H6O | 0.8500 | C17—C18 | 1.3900 |
O1W—H1W1 | 0.85 | C17—C22 | 1.3900 |
O1W—H1W2 | 0.85 | C18—C19 | 1.3900 |
O2W—H2W1 | 0.85 | C18—H18 | 0.9300 |
O2W—H2W2 | 0.85 | C19—C20 | 1.3900 |
O3W—H3W1 | 0.86 | C19—H19 | 0.9300 |
O3W—H3W2 | 0.88 | C20—C21 | 1.3900 |
O3W'—H3W3 | 0.87 | C20—H20 | 0.9300 |
O3W'—H3W4 | 0.88 | C21—C22 | 1.3900 |
C1—C2 | 1.538 (6) | C21—H21 | 0.9300 |
C2—C3 | 1.487 (5) | C23—C24 | 1.3900 |
C2—C9 | 1.493 (6) | C23—C28 | 1.3900 |
C3—C4 | 1.3900 | C24—C25 | 1.3900 |
C3—C8 | 1.3900 | C24—H24 | 0.9300 |
C4—C5 | 1.3900 | C25—C26 | 1.3900 |
C4—H4 | 0.9300 | C25—H25 | 0.9300 |
C5—C6 | 1.3900 | C26—C27 | 1.3900 |
C5—H5 | 0.9300 | C26—H26 | 0.9300 |
C6—C7 | 1.3900 | C27—C28 | 1.3900 |
C6—H6 | 0.9300 | C27—H27 | 0.9300 |
O1—Sr1—O1i | 139.0 (1) | C6—C5—H5 | 120.0 |
O1—Sr1—O3 | 60.1 (1) | C7—C6—C5 | 120.0 |
O1—Sr1—O4 | 156.2 (1) | C7—C6—H6 | 120.0 |
O1—Sr1—O4ii | 64.4 (1) | C5—C6—H6 | 120.0 |
O1—Sr1—O6 | 105.1 (1) | C6—C7—C8 | 120.0 |
O1—Sr1—O1W | 71.5 (1) | C6—C7—H7 | 120.0 |
O1—Sr1—O1Wi | 116.3 (1) | C8—C7—H7 | 120.0 |
O1i—Sr1—O3 | 148.3 (1) | C7—C8—C3 | 120.0 |
O1i—Sr1—O4 | 64.6 (1) | C10—C9—C14 | 120.0 |
O1i—Sr1—O4ii | 76.9 (1) | C10—C9—C2 | 130.0 (3) |
O1i—Sr1—O6 | 99.2 (1) | C14—C9—C2 | 110.0 (3) |
O1i—Sr1—O1W | 82.5 (1) | C9—C10—C11 | 120.0 |
O1i—Sr1—O1Wi | 71.1 (1) | C9—C10—H10 | 120.0 |
O3—Sr1—O4 | 101.2 (1) | C11—C10—H10 | 120.0 |
O3—Sr1—O4ii | 103.9 (1) | C10—C11—C12 | 120.0 |
O3—Sr1—O6 | 96.8 (1) | C10—C11—H11 | 120.0 |
O3—Sr1—O1W | 127.9 (1) | C12—C11—H11 | 120.0 |
O3—Sr1—O1Wi | 77.4 (1) | C13—C12—C11 | 120.0 |
O4—Sr1—O4ii | 138.5 (1) | C13—C12—H12 | 120.0 |
O4—Sr1—O6 | 60.1 (1) | C11—C12—H12 | 120.0 |
O4—Sr1—O1W | 118.2 (1) | C12—C13—C14 | 120.0 |
O4—Sr1—O1Wi | 68.8 (1) | C12—C13—H13 | 120.0 |
O4ii—Sr1—O6 | 145.8 (1) | C14—C13—H13 | 120.0 |
O4ii—Sr1—O1W | 68.7 (1) | C13—C14—C9 | 120.0 |
O4ii—Sr1—O1Wi | 85.1 (1) | O4—C15—O5 | 125.1 (4) |
O6—Sr1—O1W | 77.1 (1) | O4—C15—C16 | 117.9 (4) |
O6—Sr1—O1Wi | 126.4 (1) | O5—C15—C16 | 117.0 (4) |
O1W—Sr1—O1Wi | 146.5 (1) | O6—C16—C23 | 113.9 (4) |
C1—O1—Sr1 | 128.1 (3) | O6—C16—C17 | 114.6 (4) |
C1—O1—Sr1ii | 128.1 (3) | C23—C16—C17 | 100.4 (3) |
Sr1—O1—Sr1ii | 99.68 (10) | O6—C16—C15 | 106.8 (3) |
C2—O3—Sr1 | 125.3 (2) | C23—C16—C15 | 110.4 (4) |
C2—O3—H3O | 117.3 | C17—C16—C15 | 110.6 (4) |
Sr1—O3—H3O | 117.3 | C18—C17—C22 | 120.0 |
C15—O4—Sr1 | 127.1 (3) | C18—C17—C16 | 128.4 (3) |
C15—O4—Sr1i | 124.4 (3) | C22—C17—C16 | 111.6 (3) |
Sr1—O4—Sr1i | 99.46 (10) | C19—C18—C17 | 120.0 |
C16—O6—Sr1 | 124.6 (2) | C19—C18—H18 | 120.0 |
C16—O6—H6O | 117.7 | C17—C18—H18 | 120.0 |
Sr1—O6—H6O | 117.7 | C20—C19—C18 | 120.0 |
Sr1—O1W—Sr1ii | 98.42 (9) | C20—C19—H19 | 120.0 |
Sr1—O1W—H1W1 | 112.3 | C18—C19—H19 | 120.0 |
Sr1ii—O1W—H1W1 | 112.2 | C19—C20—C21 | 120.0 |
Sr1—O1W—H1W2 | 112.3 | C19—C20—H20 | 120.0 |
Sr1ii—O1W—H1W2 | 112.1 | C21—C20—H20 | 120.0 |
H1W1—O1W—H1W2 | 109.2 | C20—C21—C22 | 120.0 |
H2W1—O2W—H2W2 | 109.4 | C20—C21—H21 | 120.0 |
H3W1—O3W—H3W2 | 102.5 | C22—C21—H21 | 120.0 |
H3W3—O3W'—H3W4 | 103.6 | C21—C22—C17 | 120.0 |
O1—C1—O2 | 126.2 (4) | C24—C23—C28 | 120.0 |
O1—C1—C2 | 117.2 (4) | C24—C23—C16 | 128.5 (3) |
O2—C1—C2 | 116.7 (4) | C28—C23—C16 | 111.5 (3) |
O3—C2—C3 | 113.1 (4) | C23—C24—C25 | 120.0 |
O3—C2—C9 | 112.4 (4) | C23—C24—H24 | 120.0 |
C3—C2—C9 | 102.4 (3) | C25—C24—H24 | 120.0 |
O3—C2—C1 | 107.8 (3) | C24—C25—C26 | 120.0 |
C3—C2—C1 | 110.9 (4) | C24—C25—H25 | 120.0 |
C9—C2—C1 | 110.2 (4) | C26—C25—H25 | 120.0 |
C4—C3—C8 | 120.0 | C27—C26—C25 | 120.0 |
C4—C3—C2 | 129.6 (3) | C27—C26—H26 | 120.0 |
C8—C3—C2 | 110.3 (3) | C25—C26—H26 | 120.0 |
C3—C4—C5 | 120.0 | C26—C27—C28 | 120.0 |
C3—C4—H4 | 120.0 | C26—C27—H27 | 120.0 |
C5—C4—H4 | 120.0 | C28—C27—H27 | 120.0 |
C4—C5—C6 | 120.0 | C27—C28—C23 | 120.0 |
C4—C5—H5 | 120.0 | ||
O4—Sr1—O1—C1 | −50.0 (6) | Sr1—O3—C2—C3 | 128.4 (3) |
O3—Sr1—O1—C1 | −8.7 (4) | Sr1—O3—C2—C9 | −116.3 (3) |
O1i—Sr1—O1—C1 | 137.9 (5) | Sr1—O3—C2—C1 | 5.3 (5) |
O4ii—Sr1—O1—C1 | 116.8 (5) | O1—C1—C2—O3 | −12.0 (6) |
O1W—Sr1—O1—C1 | −168.5 (5) | O2—C1—C2—O3 | 167.9 (5) |
O1Wi—Sr1—O1—C1 | 46.9 (5) | O1—C1—C2—C3 | −136.4 (5) |
O6—Sr1—O1—C1 | −98.0 (5) | O1—C1—C2—C9 | 111.0 (5) |
O4—Sr1—O1—Sr1ii | 151.6 (2) | O2—C1—C2—C9 | −69.2 (6) |
O3—Sr1—O1—Sr1ii | −167.16 (19) | O3—C2—C3—C4 | −55.3 (5) |
O1i—Sr1—O1—Sr1ii | −20.54 (11) | C9—C2—C3—C4 | −176.4 (3) |
O4ii—Sr1—O1—Sr1ii | −41.57 (13) | C1—C2—C3—C4 | 66.0 (5) |
O1W—Sr1—O1—Sr1ii | 33.07 (10) | O3—C2—C3—C8 | 129.0 (3) |
O1Wi—Sr1—O1—Sr1ii | −111.55 (11) | C9—C2—C3—C8 | 7.8 (4) |
O6—Sr1—O1—Sr1ii | 103.59 (13) | C1—C2—C3—C8 | −109.7 (3) |
O4—Sr1—O3—C2 | 164.5 (4) | C2—C3—C4—C5 | −175.4 (4) |
O1—Sr1—O3—C2 | 0.2 (3) | C2—C3—C8—C7 | 176.2 (3) |
O1i—Sr1—O3—C2 | −136.3 (3) | O3—C2—C9—C10 | 52.4 (5) |
O4ii—Sr1—O3—C2 | −48.8 (4) | C3—C2—C9—C10 | 174.1 (3) |
O1W—Sr1—O3—C2 | 24.8 (4) | C1—C2—C9—C10 | −67.9 (5) |
O1Wi—Sr1—O3—C2 | −130.4 (4) | O3—C2—C9—C14 | −127.1 (3) |
O6—Sr1—O3—C2 | 103.7 (4) | C3—C2—C9—C14 | −5.4 (4) |
O1—Sr1—O4—C15 | −68.2 (6) | C1—C2—C9—C14 | 112.6 (4) |
O3—Sr1—O4—C15 | −103.8 (4) | C2—C9—C10—C11 | −179.5 (5) |
O1i—Sr1—O4—C15 | 106.1 (5) | C10—C9—C14—C13 | 0.0 |
O4ii—Sr1—O4—C15 | 129.9 (5) | C2—C9—C14—C13 | 179.6 (4) |
O1W—Sr1—O4—C15 | 40.8 (5) | Sr1—O4—C15—O5 | −156.8 (4) |
O1Wi—Sr1—O4—C15 | −175.4 (5) | Sr1i—O4—C15—O5 | −16.6 (7) |
O6—Sr1—O4—C15 | −12.3 (4) | Sr1—O4—C15—C16 | 22.8 (6) |
O1—Sr1—O4—Sr1i | 144.2 (2) | Sr1i—O4—C15—C16 | 162.9 (3) |
O3—Sr1—O4—Sr1i | 108.56 (14) | Sr1—O6—C16—C23 | −112.3 (3) |
O1i—Sr1—O4—Sr1i | −41.50 (13) | Sr1—O6—C16—C17 | 132.8 (3) |
O4ii—Sr1—O4—Sr1i | −17.76 (10) | Sr1—O6—C16—C15 | 9.9 (5) |
O1W—Sr1—O4—Sr1i | −106.81 (12) | O4—C15—C16—O6 | −19.5 (6) |
O1Wi—Sr1—O4—Sr1i | 36.97 (11) | O5—C15—C16—O6 | 160.0 (4) |
O6—Sr1—O4—Sr1i | −159.94 (19) | O4—C15—C16—C23 | 104.9 (5) |
O4—Sr1—O6—C16 | −1.1 (3) | O4—C15—C16—C17 | −144.9 (4) |
O1—Sr1—O6—C16 | 158.7 (3) | O5—C15—C16—C17 | 34.7 (6) |
O3—Sr1—O6—C16 | 97.9 (3) | O6—C16—C17—C18 | −50.5 (5) |
O1i—Sr1—O6—C16 | −54.7 (3) | C23—C16—C17—C18 | −173.0 (3) |
O4ii—Sr1—O6—C16 | −134.8 (3) | C15—C16—C17—C18 | 70.3 (4) |
O1W—Sr1—O6—C16 | −134.8 (3) | O6—C16—C17—C22 | 130.9 (3) |
O1Wi—Sr1—O6—C16 | 18.6 (4) | C23—C16—C17—C22 | 8.3 (4) |
O4—Sr1—O1W—Sr1ii | 171.14 (10) | C16—C17—C18—C19 | −178.5 (4) |
O1—Sr1—O1W—Sr1ii | −32.55 (11) | C16—C17—C22—C21 | 178.8 (3) |
O3—Sr1—O1W—Sr1ii | −54.86 (16) | O6—C16—C23—C24 | 50.0 (5) |
O1i—Sr1—O1W—Sr1ii | 115.24 (12) | C17—C16—C23—C24 | 173.0 (3) |
O4ii—Sr1—O1W—Sr1ii | 36.48 (10) | C15—C16—C23—C24 | −70.3 (5) |
O1Wi—Sr1—O1W—Sr1ii | 77.3 (2) | O6—C16—C23—C28 | −131.6 (3) |
O6—Sr1—O1W—Sr1ii | −143.52 (12) | C17—C16—C23—C28 | −8.5 (4) |
Sr1—O1—C1—O2 | −164.9 (4) | C15—C16—C23—C28 | 108.2 (4) |
Sr1ii—O1—C1—O2 | −12.3 (8) | C16—C23—C24—C25 | 178.3 (4) |
Sr1—O1—C1—C2 | 15.0 (7) | C24—C23—C28—C27 | 0.0 |
Sr1ii—O1—C1—C2 | 167.5 (3) | C16—C23—C28—C27 | −178.6 (3) |
Symmetry codes: (i) −x+1, y+1/2, −z+1; (ii) −x+1, y−1/2, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3O···O2W | 0.85 | 1.83 | 2.672 (6) | 170 |
O6—H6O···O3W | 0.85 | 1.85 | 2.66 (1) | 158 |
O1W—H1W1···O2i | 0.85 | 1.94 | 2.697 (5) | 147 |
O1W—H1W2···O5iii | 0.85 | 1.96 | 2.691 (5) | 143 |
O2W—H2W2···O2iv | 0.85 | 1.93 | 2.716 (7) | 154 |
O3W—H3W1···O5iii | 0.86 | 1.93 | 2.76 (1) | 159 |
O3W′—H3W3···O5iii | 0.87 | 1.70 | 2.55 (1) | 164 |
Symmetry codes: (i) −x+1, y+1/2, −z+1; (iii) x, y−1, z; (iv) x, y+1, z. |
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