The title compound, [Sr(C
9H
5INO
4S
2)
2(H
2O)
2]·H
2O, is isomorphous with the corresponding calcium complex of ferron (8-hydroxy-7-iodoquinoline-5-sulfonic acid). The asymmetric unit consists of one Sr
II ion, two organic ligands, two coordinated water molecules and one uncoordinated water molecule. The Sr
II ion has a pentagonal–bipyramidal coordination geometry made up of O atoms of three different sulfonate groups, deprotonated quinolinol O atoms of two different oxine rings and two water molecules. In the ligands of type I, two O atoms of the sulfonate group are involved in coordination, whereas in type II ligands, only one O atom is involved. Ligands of type I are stacked on top of one another, each pair of adjacent members of the stack being related by an inversion centre. Ligands of type II are also stacked in a similar manner. These molecular stacks are cross-linked by Sr—O(sulfonate) and Sr—O(quinolinol) bonds, leading to an extended framework. This architecture is further stabilized by a number of O—H
O and N—H
O hydrogen bonds.
Supporting information
CCDC reference: 255405
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.012 Å
- R factor = 0.075
- wR factor = 0.230
- Data-to-parameter ratio = 22.0
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?
PLAT057_ALERT_3_A Correction for Absorption Required RT(exp) ... 1.86
Alert level B
PLAT416_ALERT_2_B Short Intra D-H..H-D H3W .. H6 .. 1.39 Ang.
Alert level C
ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
Tmin and Tmax reported: 0.257 0.413
Tmin and Tmax expected: 0.217 0.413
RR = 1.186
Please check that your absorption correction is appropriate.
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12
PLAT415_ALERT_2_C Short Inter D-H..H-X H5W .. H8 .. 2.10 Ang.
2 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: FEBO (Belleti, 1996); cell refinement: MolEN (Fair, 1990); data reduction: MolEN; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.
Diaquabis(8-oxido-7-iodoquinolinium-5-sulfonato)strontium monohydrate
top
Crystal data top
[Sr(C9H5INO4S)2(H2O)2]·H2O | F(000) = 1608 |
Mr = 841.89 | Dx = 2.264 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2ybc | Cell parameters from 25 reflections |
a = 20.539 (3) Å | θ = 3.1–30.2° |
b = 7.012 (2) Å | µ = 4.91 mm−1 |
c = 19.243 (3) Å | T = 293 K |
β = 116.95 (3)° | Plate, red |
V = 2470.4 (11) Å3 | 0.33 × 0.27 × 0.18 mm |
Z = 4 | |
Data collection top
Philips PW1100 diffractometer | 4772 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.091 |
Graphite monochromator | θmax = 30.2°, θmin = 3.1° |
ω scans | h = 0→28 |
Absorption correction: ψ scan (North et al., 1968) | k = 0→9 |
Tmin = 0.257, Tmax = 0.413 | l = −27→24 |
7400 measured reflections | 1 standard reflections every 100 reflections |
7228 independent reflections | intensity decay: none |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.075 | Hydrogen site location: difference Fourier map |
wR(F2) = 0.230 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.1552P)2] where P = (Fo2 + 2Fc2)/3 |
7228 reflections | (Δ/σ)max = 0.001 |
328 parameters | Δρmax = 3.22 e Å−3 |
6 restraints | Δρmin = −3.81 e Å−3 |
Special details top
Geometry. Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All e.s.d.'s are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
I1 | −0.10692 (3) | 0.44804 (12) | 0.22932 (3) | 0.0356 (2) | |
I2 | 0.59923 (3) | 0.12061 (9) | 0.98932 (3) | 0.0281 (2) | |
Sr | 0.25453 (4) | 0.61327 (12) | 0.64584 (5) | 0.0253 (2) | |
S1 | 0.18248 (10) | 0.3063 (3) | 0.46392 (10) | 0.0156 (5) | |
S2 | 0.30786 (10) | 0.1048 (3) | 0.73804 (10) | 0.0137 (5) | |
O1 | 0.2754 (3) | −0.0355 (8) | 0.6758 (3) | 0.0220 (17) | |
O1W | 0.1946 (4) | 0.7629 (8) | 0.5083 (4) | 0.029 (2) | |
O2 | 0.2795 (3) | 0.2964 (8) | 0.7125 (3) | 0.0233 (17) | |
O2W | 0.3175 (3) | 0.6540 (8) | 0.7936 (3) | 0.0221 (17) | |
O3 | 0.3025 (3) | 0.0477 (8) | 0.8084 (3) | 0.0210 (17) | |
O4 | 0.6268 (3) | 0.1212 (9) | 0.8380 (3) | 0.0254 (18) | |
O21 | 0.1884 (3) | 0.4435 (9) | 0.4103 (4) | 0.0276 (19) | |
O22 | 0.2010 (4) | 0.1125 (8) | 0.4506 (4) | 0.027 (2) | |
O23 | 0.2228 (3) | 0.3592 (9) | 0.5465 (3) | 0.0235 (17) | |
O24 | −0.1332 (3) | 0.3500 (9) | 0.3787 (3) | 0.0256 (19) | |
N1 | 0.5348 (3) | 0.1244 (9) | 0.6853 (4) | 0.0176 (17) | |
N2 | −0.0402 (4) | 0.2350 (9) | 0.5239 (4) | 0.0181 (17) | |
C2 | 0.4936 (5) | 0.1256 (13) | 0.6088 (4) | 0.025 (2) | |
C3 | 0.4177 (5) | 0.1219 (14) | 0.5777 (5) | 0.027 (2) | |
C4 | 0.3855 (4) | 0.1197 (12) | 0.6265 (5) | 0.021 (2) | |
C5 | 0.4017 (4) | 0.1096 (10) | 0.7658 (4) | 0.0169 (19) | |
C6 | 0.4513 (4) | 0.1129 (10) | 0.8437 (4) | 0.018 (2) | |
C7 | 0.5267 (4) | 0.1192 (12) | 0.8701 (4) | 0.0169 (19) | |
C8 | 0.5585 (4) | 0.1188 (11) | 0.8186 (4) | 0.0158 (19) | |
C9 | 0.4296 (4) | 0.1174 (10) | 0.7084 (4) | 0.0145 (17) | |
C10 | 0.5066 (4) | 0.1203 (11) | 0.7371 (4) | 0.0151 (17) | |
C22 | 0.0012 (5) | 0.1765 (13) | 0.5949 (5) | 0.025 (2) | |
C23 | 0.0741 (5) | 0.1495 (12) | 0.6210 (5) | 0.025 (3) | |
C24 | 0.1047 (4) | 0.1901 (12) | 0.5736 (4) | 0.022 (2) | |
C25 | 0.0885 (4) | 0.3028 (11) | 0.4417 (4) | 0.0163 (19) | |
C26 | 0.0394 (4) | 0.3576 (12) | 0.3676 (4) | 0.0192 (19) | |
C27 | −0.0354 (4) | 0.3683 (12) | 0.3435 (4) | 0.0193 (19) | |
C28 | −0.0658 (4) | 0.3328 (11) | 0.3954 (4) | 0.018 (2) | |
C29 | 0.0629 (4) | 0.2564 (10) | 0.4969 (4) | 0.0131 (17) | |
C30 | −0.0134 (4) | 0.2753 (10) | 0.4728 (4) | 0.0162 (19) | |
O3W | 0.3037 (4) | 0.3852 (8) | 0.8886 (3) | 0.0260 (19) | |
H1 | −0.08630 | 0.24860 | 0.50900 | 0.0220* | |
H1W | 0.16860 | 0.85350 | 0.46870 | 0.0220* | |
H2 | −0.01970 | 0.15280 | 0.62800 | 0.0300* | |
H2W | 0.20460 | 0.65280 | 0.48600 | 0.0220* | |
H3 | 0.10270 | 0.10350 | 0.67110 | 0.0300* | |
H3W | 0.36770 | 0.63170 | 0.82640 | 0.0220* | |
H4 | 0.15470 | 0.17360 | 0.59190 | 0.0270* | |
H4W | 0.31010 | 0.76550 | 0.81770 | 0.0220* | |
H5 | 0.05700 | 0.38900 | 0.33230 | 0.0230* | |
H6 | 0.58150 | 0.12640 | 0.70300 | 0.0210* | |
H7 | 0.51540 | 0.12880 | 0.57580 | 0.0300* | |
H8 | 0.38900 | 0.12100 | 0.52390 | 0.0320* | |
H9 | 0.33490 | 0.12000 | 0.60590 | 0.0250* | |
H10 | 0.43350 | 0.11100 | 0.88040 | 0.0220* | |
H5W | 0.28590 | 0.39010 | 0.92680 | 0.0220* | |
H6W | 0.30550 | 0.25110 | 0.87720 | 0.0220* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I1 | 0.0215 (3) | 0.0615 (5) | 0.0190 (3) | 0.0090 (3) | 0.0049 (2) | 0.0071 (3) |
I2 | 0.0228 (3) | 0.0397 (4) | 0.0156 (3) | −0.0027 (2) | 0.0033 (2) | −0.0005 (2) |
Sr | 0.0184 (4) | 0.0261 (4) | 0.0300 (4) | −0.0046 (3) | 0.0097 (3) | −0.0015 (3) |
S1 | 0.0127 (8) | 0.0162 (8) | 0.0185 (8) | 0.0026 (7) | 0.0076 (7) | 0.0001 (7) |
S2 | 0.0119 (8) | 0.0104 (8) | 0.0186 (8) | 0.0012 (6) | 0.0067 (7) | −0.0002 (6) |
O1 | 0.018 (3) | 0.019 (3) | 0.023 (3) | −0.003 (2) | 0.004 (2) | −0.008 (2) |
O1W | 0.043 (4) | 0.015 (3) | 0.041 (4) | 0.002 (3) | 0.029 (3) | 0.004 (3) |
O2 | 0.026 (3) | 0.012 (3) | 0.030 (3) | 0.009 (2) | 0.011 (3) | 0.007 (2) |
O2W | 0.027 (3) | 0.019 (3) | 0.026 (3) | 0.004 (2) | 0.017 (3) | 0.001 (2) |
O3 | 0.023 (3) | 0.022 (3) | 0.025 (3) | −0.001 (2) | 0.017 (2) | 0.002 (2) |
O4 | 0.008 (2) | 0.043 (4) | 0.023 (3) | −0.004 (2) | 0.005 (2) | −0.004 (3) |
O21 | 0.023 (3) | 0.024 (3) | 0.040 (4) | 0.003 (3) | 0.018 (3) | 0.010 (3) |
O22 | 0.038 (4) | 0.015 (3) | 0.041 (4) | 0.005 (3) | 0.028 (3) | −0.001 (3) |
O23 | 0.015 (3) | 0.031 (3) | 0.020 (3) | 0.000 (2) | 0.004 (2) | −0.002 (2) |
O24 | 0.014 (3) | 0.035 (4) | 0.030 (3) | 0.000 (2) | 0.012 (2) | 0.001 (3) |
N1 | 0.012 (3) | 0.022 (3) | 0.018 (3) | −0.006 (2) | 0.006 (2) | −0.004 (3) |
N2 | 0.015 (3) | 0.020 (3) | 0.024 (3) | −0.002 (3) | 0.013 (3) | −0.003 (3) |
C2 | 0.028 (4) | 0.035 (5) | 0.014 (3) | −0.006 (4) | 0.011 (3) | 0.003 (3) |
C3 | 0.024 (4) | 0.040 (5) | 0.015 (3) | −0.002 (4) | 0.007 (3) | 0.001 (3) |
C4 | 0.018 (4) | 0.024 (4) | 0.022 (4) | 0.000 (3) | 0.010 (3) | 0.004 (3) |
C5 | 0.018 (4) | 0.012 (3) | 0.020 (3) | 0.001 (3) | 0.008 (3) | 0.001 (3) |
C6 | 0.018 (4) | 0.028 (4) | 0.012 (3) | 0.001 (3) | 0.009 (3) | −0.003 (3) |
C7 | 0.017 (3) | 0.025 (4) | 0.008 (3) | 0.001 (3) | 0.005 (3) | 0.002 (3) |
C8 | 0.007 (3) | 0.022 (4) | 0.016 (3) | −0.003 (3) | 0.003 (3) | 0.001 (3) |
C9 | 0.011 (3) | 0.010 (3) | 0.021 (3) | 0.000 (3) | 0.006 (3) | 0.001 (3) |
C10 | 0.014 (3) | 0.012 (3) | 0.018 (3) | 0.000 (3) | 0.006 (3) | −0.003 (3) |
C22 | 0.035 (5) | 0.025 (4) | 0.016 (3) | −0.005 (4) | 0.012 (3) | 0.002 (3) |
C23 | 0.034 (5) | 0.019 (4) | 0.026 (4) | 0.000 (3) | 0.018 (4) | 0.006 (3) |
C24 | 0.021 (4) | 0.020 (4) | 0.019 (3) | −0.001 (3) | 0.004 (3) | 0.003 (3) |
C25 | 0.013 (3) | 0.018 (4) | 0.016 (3) | 0.000 (3) | 0.005 (3) | −0.003 (3) |
C26 | 0.015 (3) | 0.029 (4) | 0.015 (3) | 0.005 (3) | 0.008 (3) | 0.004 (3) |
C27 | 0.013 (3) | 0.027 (4) | 0.017 (3) | 0.006 (3) | 0.006 (3) | 0.003 (3) |
C28 | 0.013 (3) | 0.018 (4) | 0.023 (4) | −0.002 (3) | 0.008 (3) | −0.005 (3) |
C29 | 0.014 (3) | 0.007 (3) | 0.019 (3) | −0.001 (3) | 0.008 (3) | −0.002 (3) |
C30 | 0.021 (4) | 0.012 (3) | 0.018 (3) | −0.008 (3) | 0.011 (3) | −0.007 (3) |
O3W | 0.036 (4) | 0.023 (3) | 0.025 (3) | −0.002 (3) | 0.019 (3) | 0.002 (2) |
Geometric parameters (Å, º) top
I1—C27 | 2.091 (7) | N1—H6 | 0.8603 |
I2—C7 | 2.094 (7) | N2—H1 | 0.8612 |
Sr—O1W | 2.582 (7) | C2—C3 | 1.394 (15) |
Sr—O2 | 2.500 (6) | C3—C4 | 1.372 (14) |
Sr—O2W | 2.551 (5) | C4—C9 | 1.418 (11) |
Sr—O23 | 2.475 (6) | C5—C9 | 1.458 (11) |
Sr—O24i | 2.331 (7) | C5—C6 | 1.379 (10) |
Sr—O1ii | 2.521 (6) | C6—C7 | 1.395 (12) |
Sr—O4iii | 2.314 (7) | C7—C8 | 1.413 (12) |
S1—O21 | 1.456 (7) | C8—C10 | 1.442 (10) |
S1—O22 | 1.465 (6) | C9—C10 | 1.419 (12) |
S1—O23 | 1.468 (6) | C22—C23 | 1.360 (15) |
S1—C25 | 1.778 (9) | C23—C24 | 1.352 (13) |
S2—O1 | 1.457 (6) | C24—C29 | 1.408 (10) |
S2—O2 | 1.458 (6) | C25—C29 | 1.420 (11) |
S2—O3 | 1.463 (6) | C25—C26 | 1.376 (10) |
S2—C5 | 1.752 (9) | C26—C27 | 1.391 (12) |
O4—C8 | 1.278 (11) | C27—C28 | 1.419 (12) |
O24—C28 | 1.277 (11) | C28—C30 | 1.444 (10) |
O1W—H1W | 0.9490 | C29—C30 | 1.425 (12) |
O1W—H2W | 0.9499 | C2—H7 | 0.9284 |
O2W—H3W | 0.9466 | C3—H8 | 0.9307 |
O2W—H4W | 0.9557 | C4—H9 | 0.9294 |
O3W—H5W | 0.9585 | C6—H10 | 0.9309 |
O3W—H6W | 0.9701 | C22—H2 | 0.9303 |
N1—C2 | 1.324 (10) | C23—H3 | 0.9302 |
N1—C10 | 1.361 (11) | C24—H4 | 0.9296 |
N2—C30 | 1.357 (11) | C26—H5 | 0.9291 |
N2—C22 | 1.306 (11) | | |
| | | |
I1···O24 | 3.230 (6) | I2···O4 | 3.208 (6) |
I1···O22iv | 3.315 (7) | | |
| | | |
O1W—Sr—O2 | 141.14 (18) | I2—C7—C8 | 116.3 (6) |
O1W—Sr—O2W | 149.59 (19) | C6—C7—C8 | 122.3 (7) |
O1W—Sr—O23 | 70.39 (19) | I2—C7—C6 | 121.4 (6) |
O1W—Sr—O24i | 77.2 (2) | C7—C8—C10 | 114.5 (8) |
O2—Sr—O2W | 69.21 (18) | O4—C8—C7 | 126.2 (7) |
O2—Sr—O23 | 71.18 (18) | O4—C8—C10 | 119.3 (7) |
O2—Sr—O24i | 98.9 (2) | C5—C9—C10 | 117.2 (6) |
O2W—Sr—O23 | 139.88 (19) | C4—C9—C5 | 124.8 (8) |
O2W—Sr—O24i | 99.7 (2) | C4—C9—C10 | 118.0 (7) |
O23—Sr—O24i | 92.3 (2) | C8—C10—C9 | 124.5 (7) |
O21—S1—O22 | 112.2 (4) | N1—C10—C9 | 119.0 (6) |
O21—S1—O23 | 114.4 (4) | N1—C10—C8 | 116.5 (8) |
O21—S1—C25 | 105.6 (4) | N2—C22—C23 | 121.1 (9) |
O22—S1—O23 | 111.1 (4) | C22—C23—C24 | 119.5 (8) |
O22—S1—C25 | 106.5 (4) | C23—C24—C29 | 121.8 (8) |
O23—S1—C25 | 106.4 (4) | S1—C25—C26 | 116.8 (6) |
O1—S2—O2 | 112.4 (3) | S1—C25—C29 | 123.6 (6) |
O1—S2—O3 | 112.2 (3) | C26—C25—C29 | 119.5 (8) |
O1—S2—C5 | 107.1 (4) | C25—C26—C27 | 122.7 (8) |
O2—S2—O3 | 112.2 (4) | I1—C27—C26 | 120.6 (6) |
O2—S2—C5 | 107.5 (4) | I1—C27—C28 | 117.6 (6) |
O3—S2—C5 | 104.9 (4) | C26—C27—C28 | 121.8 (7) |
Srv—O1—S2 | 144.5 (3) | O24—C28—C27 | 125.4 (7) |
Sr—O2—S2 | 161.7 (4) | O24—C28—C30 | 120.1 (7) |
Srvi—O4—C8 | 171.5 (5) | C27—C28—C30 | 114.5 (8) |
Sr—O23—S1 | 147.1 (4) | C25—C29—C30 | 117.4 (6) |
Sri—O24—C28 | 177.3 (5) | C24—C29—C25 | 127.1 (8) |
Sr—O1W—H2W | 91.87 | C24—C29—C30 | 115.5 (7) |
H1W—O1W—H2W | 109.85 | N2—C30—C29 | 119.5 (7) |
Sr—O1W—H1W | 158.19 | C28—C30—C29 | 123.9 (7) |
H3W—O2W—H4W | 100.15 | N2—C30—C28 | 116.6 (8) |
Sr—O2W—H3W | 125.00 | N1—C2—H7 | 119.81 |
Sr—O2W—H4W | 121.38 | C3—C2—H7 | 119.93 |
H5W—O3W—H6W | 105.96 | C4—C3—H8 | 120.17 |
C2—N1—C10 | 123.0 (8) | C2—C3—H8 | 119.93 |
C22—N2—C30 | 122.6 (9) | C3—C4—H9 | 120.05 |
C2—N1—H6 | 118.43 | C9—C4—H9 | 120.11 |
C10—N1—H6 | 118.59 | C7—C6—H10 | 118.50 |
C30—N2—H1 | 118.79 | C5—C6—H10 | 118.28 |
C22—N2—H1 | 118.65 | N2—C22—H2 | 119.26 |
N1—C2—C3 | 120.3 (9) | C23—C22—H2 | 119.66 |
C2—C3—C4 | 119.9 (8) | C24—C23—H3 | 120.26 |
C3—C4—C9 | 119.8 (8) | C22—C23—H3 | 120.24 |
S2—C5—C9 | 121.7 (5) | C23—C24—H4 | 119.32 |
C6—C5—C9 | 118.2 (8) | C29—C24—H4 | 118.83 |
S2—C5—C6 | 120.0 (6) | C25—C26—H5 | 118.58 |
C5—C6—C7 | 123.2 (8) | C27—C26—H5 | 118.71 |
| | | |
O1W—Sr—O23—S1 | −13.2 (7) | C3—C4—C9—C5 | −178.2 (8) |
O2—Sr—O23—S1 | 160.9 (8) | C3—C4—C9—C10 | 0.9 (12) |
O2W—Sr—O23—S1 | 170.4 (6) | C9—C5—C6—C7 | −1.4 (11) |
O24i—Sr—O23—S1 | 62.3 (7) | S2—C5—C9—C4 | −0.7 (10) |
O24i—Sr—O1W—H1W | 58.07 | S2—C5—C6—C7 | −179.2 (6) |
O24i—Sr—O1W—H2W | −116.56 | C6—C5—C9—C10 | 2.4 (10) |
O1W—Sr—O2W—H3W | −107.55 | C6—C5—C9—C4 | −178.5 (7) |
O1W—Sr—O2W—H4W | 25.23 | S2—C5—C9—C10 | −179.9 (6) |
O2—Sr—O2W—H3W | 75.36 | C5—C6—C7—C8 | −1.3 (12) |
O2—Sr—O2W—H4W | −151.86 | C5—C6—C7—I2 | −179.2 (6) |
O23—Sr—O2W—H3W | 65.78 | I2—C7—C8—C10 | −179.2 (5) |
O23—Sr—O2W—H4W | −161.44 | C6—C7—C8—O4 | −178.8 (8) |
O24i—Sr—O2W—H3W | 171.22 | C6—C7—C8—C10 | 2.7 (11) |
O2—Sr—O1W—H1W | 146.32 | I2—C7—C8—O4 | −0.8 (11) |
O2—Sr—O1W—H2W | −28.31 | O4—C8—C10—N1 | 0.0 (11) |
O2W—Sr—O1W—H1W | −29.33 | C7—C8—C10—C9 | −1.6 (11) |
O2W—Sr—O1W—H2W | 156.04 | O4—C8—C10—C9 | 179.8 (7) |
O23—Sr—O1W—H1W | 155.23 | C7—C8—C10—N1 | 178.5 (7) |
O23—Sr—O1W—H2W | −19.40 | C4—C9—C10—N1 | −0.2 (11) |
O24i—Sr—O2W—H4W | −55.99 | C5—C9—C10—C8 | −0.9 (11) |
O21—S1—O23—Sr | 44.5 (9) | C4—C9—C10—C8 | 179.9 (7) |
O22—S1—O23—Sr | 172.8 (7) | C5—C9—C10—N1 | 178.9 (7) |
O21—S1—C25—C26 | 24.4 (7) | N2—C22—C23—C24 | 2.3 (13) |
O21—S1—C25—C29 | −152.4 (6) | C22—C23—C24—C29 | −1.3 (13) |
O22—S1—C25—C26 | −95.1 (7) | C23—C24—C29—C25 | −179.7 (8) |
O22—S1—C25—C29 | 88.2 (7) | C23—C24—C29—C30 | −0.7 (11) |
O23—S1—C25—C26 | 146.3 (6) | S1—C25—C26—C27 | −177.5 (7) |
O23—S1—C25—C29 | −30.4 (7) | C29—C25—C26—C27 | −0.6 (12) |
C25—S1—O23—Sr | −71.6 (8) | S1—C25—C29—C24 | −6.3 (11) |
O2—S2—C5—C9 | −74.7 (6) | S1—C25—C29—C30 | 174.7 (5) |
O2—S2—O1—Srv | −162.6 (6) | C26—C25—C29—C30 | −2.0 (11) |
O3—S2—O1—Srv | −35.1 (8) | C26—C25—C29—C24 | 177.0 (8) |
C5—S2—O1—Srv | 79.5 (7) | C25—C26—C27—C28 | 3.4 (13) |
O1—S2—C5—C6 | −136.0 (6) | C25—C26—C27—I1 | −178.9 (6) |
O1—S2—C5—C9 | 46.3 (7) | C26—C27—C28—O24 | 176.0 (8) |
O2—S2—C5—C6 | 103.0 (6) | I1—C27—C28—O24 | −1.8 (11) |
O3—S2—C5—C6 | −16.6 (7) | I1—C27—C28—C30 | 179.0 (5) |
O3—S2—C5—C9 | 165.7 (6) | C26—C27—C28—C30 | −3.2 (11) |
C10—N1—C2—C3 | −0.2 (13) | C27—C28—C30—C29 | 0.6 (11) |
C2—N1—C10—C8 | 179.8 (7) | C27—C28—C30—N2 | −178.3 (7) |
C2—N1—C10—C9 | −0.1 (11) | O24—C28—C30—N2 | 2.4 (11) |
C22—N2—C30—C29 | −0.9 (11) | O24—C28—C30—C29 | −178.7 (7) |
C30—N2—C22—C23 | −1.2 (13) | C24—C29—C30—C28 | −177.1 (7) |
C22—N2—C30—C28 | 178.1 (7) | C25—C29—C30—N2 | −179.1 (7) |
N1—C2—C3—C4 | 0.9 (14) | C25—C29—C30—C28 | 2.0 (11) |
C2—C3—C4—C9 | −1.2 (13) | C24—C29—C30—N2 | 1.8 (10) |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) x, y+1, z; (iii) −x+1, y+1/2, −z+3/2; (iv) −x, y+1/2, −z+1/2; (v) x, y−1, z; (vi) −x+1, y−1/2, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H1···O24 | 0.86 | 2.35 | 2.696 (9) | 104 |
N2—H1···O1Wi | 0.86 | 2.10 | 2.943 (13) | 167 |
O1W—H1W···O22ii | 0.95 | 2.02 | 2.719 (9) | 129 |
O1W—H2W···O21 | 0.95 | 1.99 | 2.893 (9) | 159 |
O2W—H3W···N1iii | 0.95 | 2.11 | 2.880 (10) | 137 |
O2W—H4W···O3ii | 0.96 | 1.99 | 2.807 (8) | 143 |
O3W—H5W···O22vii | 0.96 | 1.99 | 2.856 (12) | 149 |
N1—H6···O4 | 0.86 | 2.33 | 2.678 (9) | 105 |
N1—H6···O2Wvi | 0.86 | 2.05 | 2.880 (10) | 161 |
O3W—H6W···O3 | 0.97 | 1.93 | 2.819 (8) | 152 |
C24—H4···O23 | 0.93 | 2.35 | 2.951 (11) | 122 |
C26—H5···O21 | 0.93 | 2.45 | 2.850 (11) | 106 |
C3—H8···O3Wviii | 0.93 | 2.39 | 3.317 (10) | 174 |
C4—H9···O1 | 0.93 | 2.45 | 3.024 (11) | 120 |
C6—H10···O3 | 0.93 | 2.44 | 2.851 (11) | 106 |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) x, y+1, z; (iii) −x+1, y+1/2, −z+3/2; (vi) −x+1, y−1/2, −z+3/2; (vii) x, −y+1/2, z+1/2; (viii) x, −y+1/2, z−1/2. |