In the title complex, {[Cd(C
9H
4INO
4S)(H
2O)
2]·2H
2O}
n, the Cd
2+ ion has a distorted octahedral geometry, surrounded by two O atoms of sulfonate groups, N and O atoms of the oxine ring (bidentate chelation) and two water molecules. Inversion-related ligands, stacked over one another, form the rungs of the ladder whereas the O—Cd—O(sulfonate) bonds form the rails of the ladder. These supramolecular ladders are further cross-linked by O—H
O hydrogen bonds involving the water molecules and the sulfonate O atoms.
Supporting information
CCDC reference: 231820
Key indicators
- Single-crystal X-ray study
- T = 93 K
- Mean (C-C) = 0.010 Å
- H-atom completeness 92%
- R factor = 0.055
- wR factor = 0.161
- Data-to-parameter ratio = 17.8
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 4.33
Alert level C
DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75
_refine_diff_density_max given = 5.210
Test value = 3.975
DIFMX02_ALERT_1_C The minimum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 5.21 e/A 3
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10
PLAT417_ALERT_2_C Short Inter D-H..H-D H1W .. H2W = 2.15 Ang.
Alert level G
FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C9 H12 Cd1 I1 N1 O8 S1
Atom count from the _atom_site data: C9 H11 Cd1 I1 N1 O8 S1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_sum C9 H12 Cd I N O8 S
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 18.00 18.00 0.00
H 24.00 22.00 2.00
Cd 2.00 2.00 0.00
I 2.00 2.00 0.00
N 2.00 2.00 0.00
O 16.00 16.00 0.00
S 2.00 2.00 0.00
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
8 ALERT level C = Check and explain
3 ALERT level G = General alerts; check
6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
5 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
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1997); software used to prepare material for publication: SHELXL97.
Diaqua(µ-8-hydroxy-7-iodoquinoline-5-sulfonato)cadmium(II) dihydrate
top
Crystal data top
[Cd(C9H4INO4S)(H2O)2]·2H2O | Z = 2 |
Mr = 533.57 | F(000) = 508 |
Triclinic, P1 | Dx = 2.457 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 6.9220 (8) Å | Cell parameters from 2610 reflections |
b = 10.1310 (12) Å | θ = 2.0–28.3° |
c = 10.9630 (13) Å | µ = 3.84 mm−1 |
α = 76.013 (2)° | T = 93 K |
β = 74.869 (2)° | Needle, yellow |
γ = 85.318 (2)° | 0.24 × 0.04 × 0.04 mm |
V = 720.00 (15) Å3 | |
Data collection top
Bruker SMART CCD diffractometer | 3385 independent reflections |
Radiation source: fine-focus sealed tube | 2753 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.022 |
ω scans | θmax = 28.3°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −9→9 |
Tmin = 0.714, Tmax = 0.858 | k = −13→13 |
5418 measured reflections | l = −14→14 |
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)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.161 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.122P)2] |
3385 reflections | (Δ/σ)max = 0.001 |
190 parameters | Δρmax = 5.21 e Å−3 |
0 restraints | Δρmin = −1.20 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 on F2 for ALL reflections except those flagged by the user
for potential systematic errors. Weighted R-factors wR and all
goodnesses of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The observed criterion of F2 > σ(F2)
is used only for calculating -R-factor-obs 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 | |
I | 0.92758 (7) | −0.38238 (5) | 0.81012 (5) | 0.0161 (2) | |
Cd | 0.80731 (7) | 0.16284 (5) | 0.64851 (5) | 0.0086 (2) | |
S | 0.7356 (2) | −0.23756 (17) | 1.29838 (16) | 0.0085 (4) | |
O1 | 0.8505 (7) | −0.1543 (5) | 1.3457 (4) | 0.0084 (12) | |
O1W | 0.8520 (8) | 0.3871 (5) | 0.5834 (6) | 0.0172 (16) | |
O2 | 0.5229 (7) | −0.2190 (6) | 1.3565 (5) | 0.0162 (14) | |
O2W | 0.8210 (8) | 0.1087 (6) | 0.4584 (5) | 0.0157 (14) | |
O3 | 0.8024 (7) | −0.3789 (5) | 1.3201 (5) | 0.0119 (12) | |
O4 | 0.8242 (7) | −0.0649 (5) | 0.7281 (5) | 0.0103 (12) | |
N | 0.7292 (8) | 0.1301 (6) | 0.8704 (6) | 0.0094 (17) | |
C2 | 0.6802 (10) | 0.2264 (7) | 0.9379 (7) | 0.0120 (17) | |
C3 | 0.6589 (11) | 0.1986 (7) | 1.0725 (7) | 0.0135 (19) | |
C4 | 0.6898 (10) | 0.0691 (7) | 1.1378 (7) | 0.0118 (17) | |
C5 | 0.7733 (10) | −0.1776 (7) | 1.1282 (7) | 0.0114 (17) | |
C6 | 0.8231 (10) | −0.2719 (7) | 1.0529 (7) | 0.0098 (17) | |
C7 | 0.8428 (10) | −0.2332 (7) | 0.9178 (7) | 0.0116 (17) | |
C8 | 0.8107 (9) | −0.1009 (7) | 0.8534 (7) | 0.0091 (17) | |
C9 | 0.7419 (9) | −0.0371 (7) | 1.0682 (6) | 0.0075 (17) | |
C10 | 0.7584 (9) | −0.0008 (7) | 0.9332 (7) | 0.0085 (17) | |
O3W | 0.5619 (8) | −0.1682 (5) | 0.6086 (5) | 0.0152 (16) | |
O4W | 0.5338 (8) | 0.5382 (6) | 0.6706 (6) | 0.0235 (19) | |
H1W | 0.96100 | 0.39910 | 0.59360 | 0.0110* | |
H2 | 0.65960 | 0.31520 | 0.89430 | 0.0140* | |
H2W | 0.82480 | 0.46390 | 0.54710 | 0.0110* | |
H3 | 0.62380 | 0.26800 | 1.11690 | 0.0160* | |
H3W | 0.74270 | 0.14460 | 0.41630 | 0.0110* | |
H4 | 0.67710 | 0.04970 | 1.22680 | 0.0140* | |
H4W | 0.92360 | 0.10890 | 0.40040 | 0.0110* | |
H6 | 0.84410 | −0.36250 | 1.09160 | 0.0110* | |
H5W | 0.64020 | −0.21190 | 0.64990 | 0.0110* | |
H6W | 0.64430 | −0.11820 | 0.55180 | 0.0110* | |
H7W | 0.42380 | 0.51990 | 0.66690 | 0.0110* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I | 0.0266 (3) | 0.0100 (3) | 0.0130 (3) | 0.0044 (2) | −0.0062 (2) | −0.0054 (2) |
Cd | 0.0090 (3) | 0.0075 (3) | 0.0086 (3) | 0.0002 (2) | −0.0017 (2) | −0.0014 (2) |
S | 0.0081 (7) | 0.0094 (8) | 0.0081 (8) | 0.0008 (6) | −0.0019 (6) | −0.0026 (6) |
O1 | 0.019 (2) | 0.003 (2) | 0.003 (2) | 0.0005 (18) | −0.0027 (18) | −0.0007 (17) |
O1W | 0.014 (2) | 0.010 (3) | 0.027 (3) | 0.000 (2) | −0.009 (2) | 0.001 (2) |
O2 | 0.005 (2) | 0.032 (3) | 0.009 (2) | 0.003 (2) | −0.0007 (19) | −0.002 (2) |
O2W | 0.015 (2) | 0.022 (3) | 0.008 (2) | 0.002 (2) | 0.0004 (19) | −0.004 (2) |
O3 | 0.015 (2) | 0.009 (2) | 0.012 (2) | 0.0012 (19) | −0.004 (2) | −0.003 (2) |
O4 | 0.016 (2) | 0.007 (2) | 0.007 (2) | −0.0015 (19) | −0.0030 (19) | 0.0007 (18) |
N | 0.009 (3) | 0.007 (3) | 0.012 (3) | −0.001 (2) | −0.001 (2) | −0.003 (2) |
C2 | 0.013 (3) | 0.011 (3) | 0.012 (3) | −0.002 (3) | −0.003 (3) | −0.002 (3) |
C3 | 0.013 (3) | 0.011 (3) | 0.018 (4) | −0.001 (3) | −0.001 (3) | −0.009 (3) |
C4 | 0.009 (3) | 0.010 (3) | 0.015 (3) | 0.001 (2) | −0.001 (3) | −0.003 (3) |
C5 | 0.011 (3) | 0.011 (3) | 0.012 (3) | −0.001 (3) | −0.004 (3) | −0.001 (3) |
C6 | 0.012 (3) | 0.008 (3) | 0.009 (3) | 0.000 (2) | −0.002 (3) | −0.002 (3) |
C7 | 0.008 (3) | 0.013 (3) | 0.015 (3) | 0.001 (2) | −0.001 (3) | −0.008 (3) |
C8 | 0.008 (3) | 0.008 (3) | 0.012 (3) | 0.002 (2) | −0.001 (2) | −0.006 (3) |
C9 | 0.005 (3) | 0.013 (3) | 0.007 (3) | 0.002 (2) | −0.002 (2) | −0.007 (3) |
C10 | 0.004 (3) | 0.011 (3) | 0.009 (3) | 0.000 (2) | −0.001 (2) | 0.000 (3) |
O3W | 0.017 (3) | 0.018 (3) | 0.011 (2) | −0.002 (2) | −0.003 (2) | −0.004 (2) |
O4W | 0.017 (3) | 0.020 (3) | 0.035 (4) | −0.001 (2) | −0.008 (3) | −0.007 (3) |
Geometric parameters (Å, º) top
Cd—O1W | 2.232 (5) | O4W—H7W | 0.8115 |
Cd—O2W | 2.257 (5) | N—C10 | 1.364 (10) |
Cd—O4 | 2.266 (5) | N—C2 | 1.334 (10) |
Cd—N | 2.296 (6) | C2—C3 | 1.404 (10) |
Cd—O1i | 2.380 (5) | C3—C4 | 1.364 (10) |
Cd—O2ii | 2.321 (5) | C4—C9 | 1.435 (10) |
S—O1 | 1.466 (5) | C5—C9 | 1.441 (10) |
S—O2 | 1.460 (5) | C5—C6 | 1.375 (10) |
S—O3 | 1.451 (5) | C6—C7 | 1.410 (10) |
S—C5 | 1.773 (7) | C7—C8 | 1.386 (10) |
O4—C8 | 1.313 (9) | C8—C10 | 1.459 (10) |
O1W—H1W | 0.8137 | C9—C10 | 1.412 (9) |
O1W—H2W | 0.8153 | C2—H2 | 0.9300 |
O2W—H4W | 0.8201 | C3—H3 | 0.9307 |
O2W—H3W | 0.8101 | C4—H4 | 0.9294 |
O3W—H5W | 0.8287 | C6—H6 | 0.9305 |
O3W—H6W | 0.8240 | | |
| | | |
I···O4 | 3.198 (5) | N···C9ii | 3.320 (9) |
I···O4Wiii | 3.680 (6) | C2···C6ii | 3.455 (10) |
I···O2Wiv | 3.681 (6) | C2···C5ii | 3.498 (10) |
I···O3v | 3.304 (5) | C2···C7ii | 3.555 (10) |
I···H5W | 3.1340 | C2···C6i | 3.536 (10) |
I···H4Wiv | 3.1934 | C3···C7ii | 3.438 (11) |
I···H6v | 3.0356 | C3···C8ii | 3.311 (10) |
Cd···O3W | 4.044 (5) | C3···C7i | 3.527 (11) |
Cd···O4W | 4.139 (6) | C3···O3Wii | 3.379 (9) |
Cd···C9ii | 4.294 (6) | C3···C6i | 3.559 (11) |
Cd···O2Wiv | 3.793 (6) | C4···Cdii | 4.159 (7) |
Cd···C4ii | 4.159 (7) | C4···O3Wii | 3.211 (9) |
Cd···H6W | 3.6211 | C4···O2 | 3.365 (9) |
Cd···H4ii | 3.8873 | C4···O1 | 3.158 (9) |
Cd···H4Wiv | 3.2697 | C4···C8ii | 3.431 (10) |
S···O3Wvi | 3.520 (5) | C4···C8i | 3.527 (10) |
S···H4 | 2.8493 | C4···C10ii | 3.547 (10) |
S···H6Wvi | 3.1880 | C5···C2ii | 3.498 (10) |
S···H1Wi | 2.8795 | C6···C2ii | 3.455 (10) |
S···H7Wii | 3.0518 | C6···C2i | 3.536 (10) |
O1···O2Wvi | 3.168 (8) | C6···C3i | 3.559 (11) |
O1···O3Wvi | 3.027 (7) | C7···C3ii | 3.438 (11) |
O1···C4 | 3.158 (9) | C7···C3i | 3.527 (11) |
O1W···O1Wvii | 3.092 (8) | C7···C2ii | 3.555 (10) |
O1W···O3i | 2.845 (8) | C8···C4ii | 3.431 (10) |
O1W···O4W | 2.677 (8) | C8···C4i | 3.527 (10) |
O2···O3Wvi | 3.013 (7) | C8···C3ii | 3.311 (10) |
O2···C4 | 3.365 (9) | C9···C10i | 3.507 (9) |
O2W···O4iv | 2.837 (8) | C9···Cdii | 4.294 (6) |
O2W···Iiv | 3.681 (6) | C9···C10ii | 3.457 (9) |
O2W···O3Wviii | 2.910 (8) | C9···Nii | 3.320 (9) |
O2W···O1ix | 3.168 (8) | C9···C9i | 3.560 (9) |
O2W···Cdiv | 3.793 (6) | C10···C4ii | 3.547 (10) |
O3···Iv | 3.304 (5) | C10···C9i | 3.507 (9) |
O3···O4Wii | 2.905 (8) | C10···C9ii | 3.457 (9) |
O3···O1Wi | 2.845 (8) | C10···C10ii | 3.494 (9) |
O3W···O4Wiii | 2.897 (8) | C8···H4Wiv | 2.9231 |
O3W···O2ix | 3.013 (7) | H1W···H2Wvii | 2.1474 |
O3W···O4 | 2.885 (8) | H1W···H1Wvii | 2.5013 |
O3W···Cd | 4.044 (5) | H1W···Si | 2.8795 |
O3W···C4ii | 3.211 (9) | H1W···O3i | 2.0688 |
O3W···O2Wviii | 2.910 (8) | H1W···O1Wvii | 2.6921 |
O3W···O1ix | 3.027 (7) | H2W···O4W | 2.2975 |
O3W···Six | 3.520 (5) | H2W···O1Wvii | 2.6771 |
O3W···C3ii | 3.379 (9) | H2W···O3xii | 2.6456 |
O4···O2Wiv | 2.837 (8) | H2W···H1Wvii | 2.1474 |
O4···O3W | 2.885 (8) | H2W···H2Wvii | 2.4700 |
O4···I | 3.198 (5) | H3···O3Wii | 2.9074 |
O4W···O3Wx | 2.897 (8) | H3W···O3Wviii | 2.1826 |
O4W···Cd | 4.139 (6) | H4···O1 | 2.5536 |
O4W···Ix | 3.680 (6) | H4···O2 | 2.8952 |
O4W···O1W | 2.677 (8) | H4···S | 2.8493 |
O4W···O3ii | 2.905 (8) | H4···O3Wii | 2.5688 |
O1···H6Wvi | 2.4304 | H4···Cdii | 3.8873 |
O1···H4 | 2.5536 | H4W···Cdiv | 3.2697 |
O1W···H2Wvii | 2.6771 | H4W···O4iv | 2.0306 |
O1W···H1Wvii | 2.6921 | H4W···Iiv | 3.1934 |
O2···H6Wvi | 2.9103 | H4W···C8iv | 2.9231 |
O2···H4 | 2.8952 | H5W···I | 3.1340 |
O2W···H6W | 2.5487 | H5W···O4Wiii | 2.6350 |
O3···H7Wii | 2.1593 | H5W···O4 | 2.4641 |
O3···H1Wi | 2.0688 | H6···O3 | 2.4115 |
O3···H6 | 2.4115 | H6···Iv | 3.0356 |
O3···H2Wxi | 2.6456 | H6W···Cd | 3.6211 |
O3W···H3Wviii | 2.1826 | H6W···Six | 3.1880 |
O3W···H4ii | 2.5688 | H6W···O1ix | 2.4304 |
O3W···H3ii | 2.9074 | H6W···O2ix | 2.9103 |
O4···H4Wiv | 2.0306 | H6W···O2W | 2.5487 |
O4···H5W | 2.4641 | H6W···O4 | 2.7292 |
O4···H6W | 2.7292 | H7W···Sii | 3.0518 |
O4W···H2W | 2.2975 | H7W···O3ii | 2.1593 |
O4W···H5Wx | 2.6350 | | |
| | | |
O1W—Cd—O2W | 101.0 (2) | Cd—O2W—H4W | 124.21 |
O1W—Cd—O4 | 167.6 (2) | H3W—O2W—H4W | 100.53 |
O1W—Cd—N | 102.1 (2) | H5W—O3W—H6W | 97.90 |
O1i—Cd—O1W | 84.15 (19) | Cd—N—C2 | 126.5 (5) |
O1W—Cd—O2ii | 84.4 (2) | Cd—N—C10 | 113.6 (5) |
O2W—Cd—O4 | 85.1 (2) | C2—N—C10 | 119.5 (6) |
O2W—Cd—N | 155.6 (2) | N—C2—C3 | 122.3 (7) |
O1i—Cd—O2W | 103.12 (18) | C2—C3—C4 | 119.5 (7) |
O2ii—Cd—O2W | 82.8 (2) | C3—C4—C9 | 119.6 (6) |
O4—Cd—N | 73.8 (2) | C6—C5—C9 | 119.6 (6) |
O1i—Cd—O4 | 83.90 (18) | S—C5—C6 | 117.7 (6) |
O2ii—Cd—O4 | 107.3 (2) | S—C5—C9 | 122.6 (5) |
O1i—Cd—N | 87.05 (18) | C5—C6—C7 | 120.9 (7) |
O2ii—Cd—N | 91.66 (19) | C6—C7—C8 | 122.9 (7) |
O1i—Cd—O2ii | 167.9 (2) | I—C7—C6 | 118.3 (5) |
Cdi—O1—S | 132.1 (3) | I—C7—C8 | 118.8 (5) |
Cdii—O2—S | 154.5 (3) | O4—C8—C7 | 123.2 (7) |
Cd—O4—C8 | 114.2 (4) | O4—C8—C10 | 120.7 (6) |
Cd—N—C2 | 126.5 (5) | C7—C8—C10 | 116.1 (6) |
Cd—N—C10 | 113.6 (5) | C4—C9—C5 | 124.0 (6) |
O1—S—O2 | 108.6 (3) | C4—C9—C10 | 117.3 (6) |
O1—S—O3 | 112.0 (3) | C5—C9—C10 | 118.6 (6) |
O1—S—C5 | 109.0 (3) | N—C10—C8 | 116.6 (6) |
O2—S—O3 | 113.5 (3) | N—C10—C9 | 121.7 (7) |
O2—S—C5 | 107.0 (3) | C8—C10—C9 | 121.7 (6) |
O3—S—C5 | 106.5 (3) | N—C2—H2 | 118.88 |
Cdi—O1—S | 132.1 (3) | C3—C2—H2 | 118.77 |
Cdii—O2—S | 154.5 (3) | C4—C3—H3 | 120.21 |
Cd—O4—C8 | 114.2 (4) | C2—C3—H3 | 120.27 |
Cd—O1W—H1W | 105.38 | C3—C4—H4 | 120.24 |
Cd—O1W—H2W | 153.48 | C9—C4—H4 | 120.20 |
H1W—O1W—H2W | 100.46 | C5—C6—H6 | 119.57 |
Cd—O2W—H3W | 119.47 | C7—C6—H6 | 119.51 |
| | | |
O2W—Cd—O4—C8 | −176.5 (5) | O1—S—O2—Cdii | 123.5 (8) |
N—Cd—O4—C8 | −8.9 (4) | O3—S—O2—Cdii | −111.3 (9) |
O1i—Cd—O4—C8 | 79.7 (4) | O2—S—C5—C6 | −111.7 (6) |
O2ii—Cd—O4—C8 | −95.6 (5) | O2—S—C5—C9 | 64.4 (7) |
O1W—Cd—N—C2 | 13.3 (6) | O3—S—C5—C6 | 9.9 (7) |
O1W—Cd—N—C10 | −159.6 (5) | O3—S—C5—C9 | −174.0 (6) |
O2W—Cd—N—C2 | −147.5 (6) | O2—S—O1—Cdi | 161.1 (3) |
O2W—Cd—N—C10 | 39.6 (8) | O1—S—C5—C6 | 130.9 (6) |
O4—Cd—N—C2 | −178.8 (6) | O1—S—C5—C9 | −53.0 (7) |
O4—Cd—N—C10 | 8.3 (4) | Cd—O4—C8—C7 | −171.6 (5) |
O1i—Cd—N—C2 | 96.7 (6) | Cd—O4—C8—C10 | 8.9 (8) |
O1i—Cd—N—C10 | −76.2 (5) | Cd—N—C10—C8 | −6.8 (7) |
O2ii—Cd—N—C2 | −71.3 (6) | Cd—N—C10—C9 | 172.2 (5) |
O2ii—Cd—N—C10 | 115.8 (5) | C10—N—C2—C3 | 0.6 (11) |
O1W—Cd—O1i—Si | 42.9 (4) | C2—N—C10—C9 | −1.2 (10) |
O2W—Cd—O1i—Si | 142.9 (4) | C2—N—C10—C8 | 179.7 (6) |
O4—Cd—O1i—Si | −133.6 (4) | Cd—N—C2—C3 | −171.9 (5) |
N—Cd—O1i—Si | −59.6 (4) | Cd—N—C2—H2 | 7.97 |
O1W—Cd—O2ii—Sii | −106.5 (9) | C10—N—C2—H2 | −179.51 |
O2W—Cd—O2ii—Sii | 151.6 (9) | N—C2—C3—C4 | 0.3 (11) |
O4—Cd—O2ii—Sii | 69.1 (9) | C2—C3—C4—C9 | −0.5 (11) |
N—Cd—O2ii—Sii | −4.5 (9) | C3—C4—C9—C5 | −178.6 (7) |
N—Cd—O1W—H1W | 75.94 | C3—C4—C9—C10 | −0.1 (10) |
N—Cd—O1W—H2W | −117.40 | C9—C5—C6—C7 | −0.4 (11) |
O1i—Cd—O1W—H1W | −9.76 | S—C5—C9—C4 | 4.0 (10) |
O1i—Cd—O1W—H2W | 156.90 | S—C5—C9—C10 | −174.5 (5) |
O2ii—Cd—O1W—H1W | 166.44 | S—C5—C6—C7 | 175.9 (6) |
O2ii—Cd—O1W—H2W | −26.91 | C6—C5—C9—C4 | −179.9 (7) |
O1W—Cd—O2W—H3W | −58.22 | C6—C5—C9—C10 | 1.6 (10) |
O1W—Cd—O2W—H4W | 71.43 | C5—C6—C7—C8 | −1.1 (11) |
O4—Cd—O2W—H3W | 132.74 | C5—C6—C7—I | 178.2 (5) |
O4—Cd—O2W—H4W | −97.61 | C6—C7—C8—O4 | −178.3 (7) |
N—Cd—O2W—H3W | 102.65 | C6—C7—C8—C10 | 1.2 (10) |
N—Cd—O2W—H4W | −127.70 | I—C7—C8—C10 | −178.0 (5) |
O1i—Cd—O2W—H3W | −144.70 | I—C7—C8—O4 | 2.4 (9) |
O2W—Cd—O1W—H1W | −112.03 | O4—C8—C10—N | −1.3 (9) |
O2W—Cd—O1W—H2W | 54.63 | C7—C8—C10—N | 179.1 (6) |
O2ii—Cd—O2W—H4W | 154.24 | C7—C8—C10—C9 | 0.1 (10) |
O2ii—Cd—O2W—H3W | 24.59 | O4—C8—C10—C9 | 179.7 (6) |
O1i—Cd—O2W—H4W | −15.05 | C5—C9—C10—N | 179.5 (6) |
C5—S—O1—Cdi | −82.6 (4) | C5—C9—C10—C8 | −1.5 (10) |
O3—S—O1—Cdi | 35.0 (4) | C4—C9—C10—N | 1.0 (10) |
C5—S—O2—Cdii | 5.9 (10) | C4—C9—C10—C8 | 180.0 (6) |
Symmetry codes: (i) −x+2, −y, −z+2; (ii) −x+1, −y, −z+2; (iii) x, y−1, z; (iv) −x+2, −y, −z+1; (v) −x+2, −y−1, −z+2; (vi) x, y, z+1; (vii) −x+2, −y+1, −z+1; (viii) −x+1, −y, −z+1; (ix) x, y, z−1; (x) x, y+1, z; (xi) x, y−1, z+1; (xii) x, y+1, z−1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W···O3i | 0.81 | 2.07 | 2.845 (8) | 160 |
O1W—H2W···O4W | 0.82 | 2.30 | 2.677 (8) | 109 |
O2W—H3W···O3Wviii | 0.81 | 2.18 | 2.910 (8) | 150 |
O2W—H4W···O4iv | 0.82 | 2.03 | 2.837 (8) | 168 |
O3W—H5W···O4 | 0.83 | 2.46 | 2.885 (8) | 113 |
O3W—H6W···O1ix | 0.82 | 2.43 | 3.027 (7) | 130 |
O3W—H6W···O2W | 0.82 | 2.55 | 3.293 (8) | 151 |
O4W—H7W···O3ii | 0.81 | 2.16 | 2.905 (8) | 153 |
C4—H4···O1 | 0.93 | 2.55 | 3.158 (9) | 123 |
C4—H4···O3Wii | 0.93 | 2.57 | 3.211 (9) | 127 |
C6—H6···O3 | 0.93 | 2.41 | 2.837 (9) | 108 |
Symmetry codes: (i) −x+2, −y, −z+2; (ii) −x+1, −y, −z+2; (iv) −x+2, −y, −z+1; (viii) −x+1, −y, −z+1; (ix) x, y, z−1. |