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
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
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. |