In the title complex, {[Cu(C9H4INO4S)(H2O)2]·4H2O}n, the coordination geometry around copper is distorted octahedral, the Cu atom being surrounded by two O atoms of the sulfonate group, N and O atoms of the oxine moiety (bidentate chelation) and two water molecules. The O atoms of the sulfonate group bridge the Cu atoms, leading to a polymeric ladder network. The copper ions and the sulfonate groups constitute the rails of the ladder and the oxine motifs act as the rungs. Channels of water molecules are present between these ladders.
Supporting information
CCDC reference: 209380
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.005 Å
- R factor = 0.041
- wR factor = 0.090
- Data-to-parameter ratio = 17.4
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.92
Alert level C
REFLT03_ALERT_3_C Reflection count < 95% complete
From the CIF: _diffrn_reflns_theta_max 28.20
From the CIF: _diffrn_reflns_theta_full 0.00
From the CIF: _reflns_number_total 3625
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 3953
Completeness (_total/calc) 91.70%
RINTA01_ALERT_3_C The value of Rint is greater than 0.10
Rint given 0.143
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.14
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
1 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
4 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
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
4 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: SHELXS97 (Sheldrick, 1997); 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-
κ4N,
O,
O',
O'')copper(II) tetrahydrate
top
Crystal data top
[Cu(C9H4INO4S)(H2O)2]·4H2O | F(000) = 1020 |
Mr = 520.75 | Dx = 2.153 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2ybc | Cell parameters from 14839 reflections |
a = 7.321 (2) Å | θ = 1.8–28.2° |
b = 9.682 (3) Å | µ = 3.46 mm−1 |
c = 22.817 (3) Å | T = 293 K |
β = 96.54 (2)° | Thin-Plate, green |
V = 1606.8 (7) Å3 | 0.34 × 0.25 × 0.15 mm |
Z = 4 | |
Data collection top
Bruker SMART with CCD diffractometer | 3625 independent reflections |
Radiation source: fine-focus sealed tube | 2847 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.143 |
ω–2θ scans | θmax = 28.2°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −9→9 |
Tmin = 0.367, Tmax = 0.594 | k = −12→12 |
14839 measured reflections | l = −29→29 |
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)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.090 | H-atom parameters constrained |
S = 1.07 | w = 1/[s2(Fo2) + (0.0391P)2] |
3625 reflections | (Δ/σ)max = 0.001 |
208 parameters | Δρmax = 0.75 e Å−3 |
0 restraints | Δρmin = −1.60 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 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
I | 0.65856 (4) | −0.41155 (2) | 0.09617 (1) | 0.0376 (1) | |
Cu | 0.88551 (7) | 0.08434 (4) | 0.14709 (2) | 0.0248 (2) | |
S | 0.59483 (13) | −0.15508 (8) | −0.13030 (4) | 0.0238 (3) | |
O1 | 0.4452 (4) | −0.0596 (3) | −0.14827 (12) | 0.0332 (9) | |
O1W | 0.9348 (4) | 0.0282 (3) | 0.22977 (11) | 0.0319 (9) | |
O2 | 0.5429 (4) | −0.2996 (2) | −0.13827 (12) | 0.0320 (9) | |
O2W | 0.8929 (4) | 0.2803 (2) | 0.16990 (13) | 0.0340 (9) | |
O3 | 0.7583 (4) | −0.1209 (3) | −0.15911 (12) | 0.0317 (9) | |
O4 | 0.8518 (4) | −0.1109 (2) | 0.12523 (11) | 0.0269 (8) | |
N1 | 0.8515 (4) | 0.1149 (3) | 0.06065 (14) | 0.0232 (9) | |
C2 | 0.8629 (5) | 0.2304 (3) | 0.02964 (18) | 0.0284 (11) | |
C3 | 0.8103 (5) | 0.2350 (3) | −0.03078 (17) | 0.0277 (11) | |
C4 | 0.7409 (6) | 0.1189 (3) | −0.06010 (17) | 0.0283 (11) | |
C5 | 0.6578 (5) | −0.1344 (3) | −0.05364 (15) | 0.0232 (11) | |
C6 | 0.6440 (5) | −0.2470 (3) | −0.01727 (17) | 0.0257 (11) | |
C7 | 0.7020 (5) | −0.2403 (3) | 0.04399 (16) | 0.0235 (11) | |
C8 | 0.7814 (5) | −0.1223 (3) | 0.06933 (16) | 0.0213 (10) | |
C9 | 0.7276 (5) | −0.0060 (3) | −0.02887 (15) | 0.0215 (11) | |
C10 | 0.7861 (5) | −0.0031 (3) | 0.03196 (16) | 0.0223 (10) | |
O3W | 0.8883 (4) | 0.2100 (3) | 0.31770 (13) | 0.0402 (10) | |
O4W | 1.1320 (4) | 0.4534 (3) | 0.12729 (14) | 0.0447 (10) | |
O5W | 0.6697 (5) | 0.3983 (3) | 0.25235 (17) | 0.0538 (11) | |
O6W | 0.7048 (5) | −0.1894 (3) | 0.23890 (13) | 0.0447 (11) | |
H1W | 0.91240 | 0.08760 | 0.25220 | 0.0540* | |
H2 | 0.90730 | 0.31020 | 0.04900 | 0.0340* | |
H2W | 0.86620 | −0.03380 | 0.23430 | 0.0540* | |
H3 | 0.82200 | 0.31670 | −0.05140 | 0.0330* | |
H3W | 0.95520 | 0.33960 | 0.15630 | 0.0540* | |
H4 | 0.70280 | 0.12260 | −0.10040 | 0.0340* | |
H4W | 0.81400 | 0.31770 | 0.18590 | 0.0540* | |
H6 | 0.59550 | −0.32910 | −0.03340 | 0.0310* | |
H5W | 0.81620 | 0.26030 | 0.30080 | 0.0540* | |
H6W | 0.96350 | 0.26370 | 0.33390 | 0.0540* | |
H7W | 1.14120 | 0.53060 | 0.14080 | 0.0540* | |
H8W | 1.23310 | 0.41880 | 0.13460 | 0.0540* | |
H9W | 0.56370 | 0.38990 | 0.25890 | 0.0540* | |
H10W | 0.69750 | 0.47040 | 0.27640 | 0.0540* | |
H11W | 0.73320 | −0.25040 | 0.26220 | 0.0540* | |
H12W | 0.68270 | −0.22340 | 0.20640 | 0.0540* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I | 0.0491 (2) | 0.0253 (1) | 0.0373 (2) | −0.0046 (1) | 0.0002 (1) | 0.0090 (1) |
Cu | 0.0339 (3) | 0.0202 (2) | 0.0198 (3) | 0.0007 (2) | 0.0012 (2) | −0.0007 (2) |
S | 0.0239 (5) | 0.0264 (4) | 0.0212 (5) | −0.0001 (4) | 0.0028 (4) | −0.0024 (3) |
O1 | 0.0266 (16) | 0.0408 (14) | 0.0312 (17) | 0.0061 (12) | −0.0009 (12) | 0.0045 (12) |
O1W | 0.0443 (17) | 0.0287 (13) | 0.0229 (16) | −0.0026 (12) | 0.0043 (12) | −0.0016 (10) |
O2 | 0.0417 (17) | 0.0279 (12) | 0.0253 (16) | −0.0029 (12) | −0.0011 (12) | −0.0039 (10) |
O2W | 0.0376 (17) | 0.0260 (12) | 0.0405 (18) | −0.0026 (11) | 0.0130 (13) | −0.0061 (11) |
O3 | 0.0274 (15) | 0.0404 (14) | 0.0287 (16) | −0.0019 (12) | 0.0094 (12) | −0.0018 (11) |
O4 | 0.0349 (16) | 0.0221 (11) | 0.0229 (16) | 0.0022 (10) | −0.0007 (12) | 0.0004 (10) |
N1 | 0.0217 (16) | 0.0225 (13) | 0.0257 (18) | 0.0007 (12) | 0.0037 (13) | −0.0026 (11) |
C2 | 0.030 (2) | 0.0211 (15) | 0.035 (2) | −0.0047 (15) | 0.0079 (17) | 0.0000 (15) |
C3 | 0.033 (2) | 0.0238 (16) | 0.026 (2) | −0.0018 (15) | 0.0023 (16) | 0.0077 (15) |
C4 | 0.035 (2) | 0.0281 (17) | 0.023 (2) | 0.0010 (15) | 0.0089 (17) | 0.0039 (14) |
C5 | 0.029 (2) | 0.0250 (16) | 0.0152 (19) | 0.0011 (15) | 0.0008 (15) | 0.0010 (13) |
C6 | 0.024 (2) | 0.0231 (16) | 0.030 (2) | −0.0015 (15) | 0.0036 (16) | −0.0013 (15) |
C7 | 0.025 (2) | 0.0212 (15) | 0.024 (2) | −0.0013 (14) | 0.0018 (16) | 0.0051 (14) |
C8 | 0.0237 (19) | 0.0218 (15) | 0.0185 (19) | 0.0042 (14) | 0.0023 (15) | 0.0009 (13) |
C9 | 0.0208 (19) | 0.0239 (16) | 0.020 (2) | 0.0010 (13) | 0.0037 (15) | 0.0016 (13) |
C10 | 0.0214 (19) | 0.0231 (15) | 0.023 (2) | 0.0010 (14) | 0.0051 (15) | −0.0008 (14) |
O3W | 0.0456 (19) | 0.0332 (14) | 0.0408 (19) | −0.0072 (13) | 0.0007 (14) | −0.0054 (12) |
O4W | 0.0420 (19) | 0.0333 (14) | 0.060 (2) | 0.0019 (13) | 0.0106 (16) | −0.0049 (14) |
O5W | 0.043 (2) | 0.0561 (19) | 0.062 (2) | −0.0028 (15) | 0.0051 (17) | −0.0253 (16) |
O6W | 0.054 (2) | 0.0479 (17) | 0.0324 (18) | −0.0062 (15) | 0.0060 (15) | 0.0051 (13) |
Geometric parameters (Å, º) top
I—C7 | 2.087 (3) | O5W—H10W | 0.8969 |
Cu—O1W | 1.957 (3) | O5W—H9W | 0.8109 |
Cu—O2W | 1.966 (2) | O6W—H11W | 0.8059 |
Cu—O4 | 1.963 (2) | O6W—H12W | 0.8106 |
Cu—N1 | 1.982 (3) | N1—C10 | 1.375 (4) |
Cu—O1i | 2.436 (3) | N1—C2 | 1.331 (4) |
Cu—O3ii | 2.615 (3) | C2—C3 | 1.389 (6) |
S—O1 | 1.456 (3) | C3—C4 | 1.375 (5) |
S—O2 | 1.456 (2) | C4—C9 | 1.413 (4) |
S—O3 | 1.467 (3) | C5—C9 | 1.435 (4) |
S—C5 | 1.769 (4) | C5—C6 | 1.381 (5) |
O4—C8 | 1.325 (4) | C6—C7 | 1.415 (5) |
O1W—H1W | 0.7992 | C7—C8 | 1.379 (4) |
O1W—H2W | 0.7969 | C8—C10 | 1.438 (5) |
O2W—H4W | 0.8038 | C9—C10 | 1.405 (5) |
O2W—H3W | 0.8162 | C2—H2 | 0.9301 |
O3W—H5W | 0.7862 | C3—H3 | 0.9293 |
O3W—H6W | 0.8147 | C4—H4 | 0.9307 |
O4W—H8W | 0.8122 | C6—H6 | 0.9293 |
O4W—H7W | 0.8084 | | |
| | | |
I···O4 | 3.271 (2) | O6W···H2W | 1.9249 |
I···O4Wiii | 3.697 (3) | N1···C9ii | 3.412 (5) |
I···O2iv | 3.353 (3) | C3···C8ii | 3.391 (5) |
I···H12W | 3.0943 | C4···C7i | 3.507 (6) |
I···H6iv | 3.3480 | C4···Cuii | 4.066 (4) |
Cu···O6W | 3.714 (3) | C4···O1 | 3.275 (5) |
Cu···C9ii | 4.197 (4) | C4···C8ii | 3.528 (6) |
Cu···O3Wv | 4.027 (3) | C4···O3 | 3.252 (5) |
Cu···O2i | 3.752 (3) | C5···C10i | 3.598 (5) |
Cu···C4ii | 4.066 (4) | C7···C4i | 3.507 (6) |
Cu···H11Wvi | 3.6496 | C8···C3ii | 3.391 (5) |
Cu···H6Wv | 3.3073 | C8···C4ii | 3.528 (6) |
Cu···H10Wv | 3.5171 | C9···C10ii | 3.570 (5) |
Cu···H12W | 3.6567 | C9···Cuii | 4.197 (4) |
S···O6Wvii | 3.517 (3) | C9···N1ii | 3.412 (5) |
S···O4Wii | 3.509 (3) | C10···C9ii | 3.570 (5) |
S···H8Wii | 2.8538 | C10···C5i | 3.598 (5) |
S···H4 | 2.8628 | C2···H3W | 3.0792 |
S···H10Wviii | 2.9425 | C8···H6Wv | 2.9397 |
S···H11Wvii | 2.9062 | H1W···H7Wv | 2.5763 |
O1···C4 | 3.275 (5) | H1W···H5W | 2.1678 |
O1W···O3W | 2.719 (4) | H1W···O3W | 1.9311 |
O1W···O6W | 2.720 (4) | H1W···H6W | 2.5225 |
O1W···O5Wv | 3.141 (5) | H2···H3W | 2.4500 |
O2···O5Wi | 3.031 (5) | H2···O4W | 2.6740 |
O2···O6Wvii | 3.167 (4) | H2···O2W | 2.7876 |
O2···Cui | 3.752 (3) | H2W···O6W | 1.9249 |
O2···O2Wi | 3.195 (4) | H2W···H11W | 2.4274 |
O2···Iiv | 3.353 (3) | H2W···H12W | 2.3206 |
O2···O4Wii | 2.794 (4) | H3···O4Wxiv | 2.8634 |
O2W···O2i | 3.195 (4) | H3···H7Wxiv | 2.5582 |
O2W···O4W | 2.684 (4) | H3W···H2 | 2.4500 |
O2W···O5W | 2.866 (5) | H3W···H8W | 2.2808 |
O3···C4 | 3.252 (5) | H3W···H7W | 2.3471 |
O3···O6Wvii | 2.955 (4) | H3W···O4W | 1.8769 |
O3···O5Wviii | 2.975 (5) | H3W···C2 | 3.0792 |
O3W···O4Wv | 2.795 (4) | H4···O3 | 2.7644 |
O3W···Cuvi | 4.027 (3) | H4···S | 2.8628 |
O3W···O1W | 2.719 (4) | H4···O1 | 2.7189 |
O3W···O5W | 2.750 (5) | H4W···O5W | 2.0949 |
O3W···O4vi | 2.785 (4) | H4W···O2i | 2.7188 |
O4···O3Wv | 2.785 (4) | H5W···H7Wv | 2.5931 |
O4···I | 3.271 (2) | H5W···O5W | 1.9717 |
O4···O6W | 3.016 (4) | H5W···H9W | 2.3459 |
O4W···O2ii | 2.794 (4) | H5W···H10W | 2.2567 |
O4W···O3Wvi | 2.795 (4) | H5W···H1W | 2.1678 |
O4W···Iix | 3.697 (3) | H6···Iiv | 3.3480 |
O4W···O2W | 2.684 (4) | H6···O2 | 2.3970 |
O4W···Sii | 3.509 (3) | H6W···O4vi | 1.9710 |
O5W···O6Wx | 2.899 (5) | H6W···Cuvi | 3.3073 |
O5W···O2i | 3.031 (5) | H6W···H1W | 2.5225 |
O5W···O3xi | 2.975 (5) | H6W···C8vi | 2.9397 |
O5W···O2W | 2.866 (5) | H6W···H7Wv | 2.4729 |
O5W···O3W | 2.750 (5) | H7W···H3xiv | 2.5582 |
O5W···O1Wvi | 3.141 (5) | H7W···H1Wvi | 2.5763 |
O6W···O2xii | 3.167 (4) | H7W···H5Wvi | 2.5931 |
O6W···O5Wxiii | 2.899 (5) | H7W···O3Wvi | 2.0017 |
O6W···Sxii | 3.517 (3) | H7W···H3W | 2.3471 |
O6W···O4 | 3.016 (4) | H7W···H6Wvi | 2.4729 |
O6W···Cu | 3.714 (3) | H8W···O2ii | 1.9992 |
O6W···O1W | 2.720 (4) | H8W···Sii | 2.8538 |
O6W···O3xii | 2.955 (4) | H8W···H3W | 2.2808 |
O1···H9Wviii | 2.8909 | H9W···H5W | 2.3459 |
O1···H4 | 2.7189 | H9W···H11Wx | 2.5619 |
O1···H10Wviii | 2.7991 | H9W···H12Wx | 2.3259 |
O1W···H10Wv | 2.7687 | H9W···O6Wx | 2.1162 |
O2···H11Wvii | 2.8378 | H9W···O1xi | 2.8909 |
O2···H4Wi | 2.7188 | H9W···O2i | 2.9086 |
O2···H6 | 2.3970 | H10W···Cuvi | 3.5171 |
O2···H8Wii | 1.9992 | H10W···O1Wvi | 2.7687 |
O2···H9Wi | 2.9086 | H10W···O1xi | 2.7991 |
O2W···H2 | 2.7876 | H10W···O3xi | 2.0826 |
O3···H11Wvii | 2.1760 | H10W···Sxi | 2.9425 |
O3···H10Wviii | 2.0826 | H10W···H5W | 2.2567 |
O3···H4 | 2.7644 | H11W···H2W | 2.4274 |
O3W···H1W | 1.9311 | H11W···Cuv | 3.6496 |
O3W···H7Wv | 2.0017 | H11W···H9Wxiii | 2.5619 |
O4···H12W | 2.5829 | H11W···Sxii | 2.9062 |
O4···H6Wv | 1.9710 | H11W···O2xii | 2.8378 |
O4W···H3W | 1.8769 | H11W···O3xii | 2.1760 |
O4W···H2 | 2.6740 | H12W···I | 3.0943 |
O4W···H3xiv | 2.8634 | H12W···Cu | 3.6567 |
O5W···H5W | 1.9717 | H12W···O4 | 2.5829 |
O5W···H4W | 2.0949 | H12W···H2W | 2.3206 |
O6W···H9Wxiii | 2.1162 | H12W···H9Wxiii | 2.3259 |
| | | |
O1W—Cu—O2W | 90.94 (12) | H9W—O5W—H10W | 96.92 |
O1W—Cu—O4 | 88.94 (11) | H11W—O6W—H12W | 108.39 |
O1W—Cu—N1 | 171.62 (12) | Cu—N1—C2 | 130.2 (3) |
O1i—Cu—O1W | 92.09 (11) | C2—N1—C10 | 119.0 (3) |
O1W—Cu—O3ii | 82.20 (11) | Cu—N1—C10 | 110.3 (2) |
O2W—Cu—O4 | 174.27 (13) | N1—C2—C3 | 121.8 (3) |
O2W—Cu—N1 | 96.66 (12) | C2—C3—C4 | 120.1 (3) |
O1i—Cu—O2W | 95.13 (11) | C3—C4—C9 | 119.8 (3) |
O2W—Cu—O3ii | 81.06 (11) | C6—C5—C9 | 119.6 (3) |
O4—Cu—N1 | 83.86 (11) | S—C5—C9 | 121.9 (2) |
O1i—Cu—O4 | 79.15 (11) | S—C5—C6 | 118.4 (2) |
O3ii—Cu—O4 | 104.59 (11) | C5—C6—C7 | 121.5 (3) |
O1i—Cu—N1 | 90.76 (11) | C6—C7—C8 | 121.1 (3) |
O3ii—Cu—N1 | 95.45 (11) | I—C7—C8 | 120.2 (3) |
O1i—Cu—O3ii | 173.04 (9) | I—C7—C6 | 118.6 (2) |
O1—S—O2 | 113.43 (17) | O4—C8—C7 | 124.9 (3) |
O1—S—O3 | 110.88 (17) | O4—C8—C10 | 118.1 (3) |
O1—S—C5 | 108.03 (16) | C7—C8—C10 | 117.0 (3) |
O2—S—O3 | 112.05 (17) | C5—C9—C10 | 117.4 (3) |
O2—S—C5 | 105.50 (15) | C4—C9—C5 | 125.8 (3) |
O3—S—C5 | 106.47 (17) | C4—C9—C10 | 116.8 (3) |
Cui—O1—S | 130.63 (17) | N1—C10—C8 | 114.5 (3) |
Cuii—O3—S | 146.93 (17) | N1—C10—C9 | 122.5 (3) |
Cu—O4—C8 | 110.41 (18) | C8—C10—C9 | 123.0 (3) |
Cu—O1W—H1W | 112.87 | N1—C2—H2 | 119.02 |
Cu—O1W—H2W | 106.53 | C3—C2—H2 | 119.15 |
H1W—O1W—H2W | 106.30 | C2—C3—H3 | 119.91 |
Cu—O2W—H3W | 125.29 | C4—C3—H3 | 119.98 |
Cu—O2W—H4W | 123.73 | C9—C4—H4 | 120.08 |
H3W—O2W—H4W | 108.50 | C3—C4—H4 | 120.11 |
H5W—O3W—H6W | 102.03 | C5—C6—H6 | 119.22 |
H7W—O4W—H8W | 105.58 | C7—C6—H6 | 119.24 |
| | | |
O4—Cu—N1—C10 | 12.5 (2) | C5—S—O3—Cuii | 16.7 (3) |
O1i—Cu—N1—C10 | −66.5 (2) | O2—S—O1—Cui | 30.9 (3) |
O3ii—Cu—N1—C10 | 116.6 (2) | O2—S—C5—C9 | 176.5 (3) |
O4ii—Cuii—O3—S | −87.6 (3) | O3—S—C5—C6 | −120.8 (3) |
N1ii—Cuii—O3—S | −2.5 (3) | O3—S—C5—C9 | 57.2 (3) |
O1W—Cu—O4—C8 | 169.1 (3) | O1—S—O3—Cuii | 134.0 (3) |
N1—Cu—O4—C8 | −15.2 (2) | O1—S—C5—C9 | −61.9 (3) |
O1i—Cu—O4—C8 | 76.8 (2) | O2—S—C5—C6 | −1.6 (3) |
O3ii—Cu—O4—C8 | −109.2 (2) | Cu—O4—C8—C10 | 15.3 (4) |
O1Wi—Cui—O1—S | −128.7 (2) | Cu—O4—C8—C7 | −164.2 (3) |
O2Wi—Cui—O1—S | −37.6 (2) | Cu—N1—C2—C3 | −171.2 (3) |
O4i—Cui—O1—S | 142.8 (2) | C10—N1—C2—C3 | 0.1 (5) |
N1i—Cui—O1—S | 59.2 (2) | Cu—N1—C10—C9 | 171.8 (3) |
O1i—Cu—N1—C2 | 105.4 (3) | Cu—N1—C10—C8 | −7.8 (4) |
O3ii—Cu—N1—C2 | −71.5 (3) | C2—N1—C10—C8 | 179.3 (3) |
O2W—Cu—N1—C10 | −161.8 (2) | C2—N1—C10—C9 | −1.1 (5) |
O1Wii—Cuii—O3—S | −174.4 (3) | N1—C2—C3—C4 | 1.3 (6) |
O2Wii—Cuii—O3—S | 93.4 (3) | C2—C3—C4—C9 | −1.6 (6) |
O2W—Cu—N1—C2 | 10.1 (3) | C3—C4—C9—C10 | 0.6 (6) |
O4—Cu—N1—C2 | −175.6 (3) | C3—C4—C9—C5 | 179.8 (4) |
O1i—Cu—O1W—H1W | −75.72 | S—C5—C9—C10 | −175.5 (3) |
O4—Cu—O1W—H2W | −38.53 | S—C5—C6—C7 | 176.3 (3) |
O1i—Cu—O1W—H2W | 40.58 | C9—C5—C6—C7 | −1.8 (5) |
O3ii—Cu—O1W—H2W | −143.41 | S—C5—C9—C4 | 5.3 (5) |
O2W—Cu—O1W—H2W | 135.74 | C6—C5—C9—C10 | 2.5 (5) |
O2W—Cu—O1W—H1W | 19.45 | C6—C5—C9—C4 | −176.7 (4) |
O3ii—Cu—O1W—H1W | 100.29 | C5—C6—C7—I | 175.8 (3) |
O1i—Cu—O2W—H4W | 20.30 | C5—C6—C7—C8 | −2.6 (6) |
O1W—Cu—O2W—H4W | −71.88 | C6—C7—C8—C10 | 5.8 (5) |
N1—Cu—O2W—H4W | 111.67 | C6—C7—C8—O4 | −174.6 (3) |
O4—Cu—O1W—H1W | −154.82 | I—C7—C8—O4 | 7.0 (5) |
O1W—Cu—O2W—H3W | 128.03 | I—C7—C8—C10 | −172.5 (3) |
N1—Cu—O2W—H3W | −48.42 | O4—C8—C10—N1 | −5.1 (5) |
O1i—Cu—O2W—H3W | −139.79 | O4—C8—C10—C9 | 175.3 (3) |
O3ii—Cu—O2W—H3W | 46.08 | C7—C8—C10—N1 | 174.4 (3) |
O3ii—Cu—O2W—H4W | −153.83 | C7—C8—C10—C9 | −5.1 (5) |
O3—S—O1—Cui | 157.97 (19) | C4—C9—C10—N1 | 0.8 (5) |
O1—S—C5—C6 | 120.1 (3) | C4—C9—C10—C8 | −179.7 (4) |
C5—S—O1—Cui | −85.7 (2) | C5—C9—C10—N1 | −178.5 (3) |
O2—S—O3—Cuii | −98.1 (3) | C5—C9—C10—C8 | 1.0 (5) |
Symmetry codes: (i) −x+1, −y, −z; (ii) −x+2, −y, −z; (iii) x, y−1, z; (iv) −x+1, −y−1, −z; (v) −x+2, y−1/2, −z+1/2; (vi) −x+2, y+1/2, −z+1/2; (vii) x, −y−1/2, z−1/2; (viii) x, −y+1/2, z−1/2; (ix) x, y+1, z; (x) −x+1, y+1/2, −z+1/2; (xi) x, −y+1/2, z+1/2; (xii) x, −y−1/2, z+1/2; (xiii) −x+1, y−1/2, −z+1/2; (xiv) −x+2, −y+1, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W···O3W | 0.80 | 1.93 | 2.719 (4) | 169 |
O1W—H2W···O6W | 0.80 | 1.92 | 2.720 (4) | 175 |
O2W—H3W···O4W | 0.82 | 1.88 | 2.684 (4) | 170 |
O2W—H4W···O5W | 0.80 | 2.09 | 2.866 (5) | 161 |
O3W—H5W···O5W | 0.79 | 1.97 | 2.750 (5) | 171 |
O3W—H6W···O4vi | 0.81 | 1.97 | 2.785 (4) | 178 |
O4W—H7W···O3Wvi | 0.80 | 2.00 | 2.795 (4) | 167 |
O4W—H8W···O2ii | 0.81 | 2.00 | 2.794 (4) | 166 |
O5W—H9W···O6Wx | 0.81 | 2.12 | 2.899 (5) | 162 |
O5W—H10W···O3xi | 0.90 | 2.08 | 2.975 (5) | 173 |
O6W—H11W···O3xii | 0.81 | 2.18 | 2.955 (4) | 163 |
O6W—H12W···O4 | 0.81 | 2.58 | 3.016 (4) | 115 |
C6—H6···O2 | 0.93 | 2.40 | 2.822 (5) | 107 |
Symmetry codes: (ii) −x+2, −y, −z; (vi) −x+2, y+1/2, −z+1/2; (x) −x+1, y+1/2, −z+1/2; (xi) x, −y+1/2, z+1/2; (xii) x, −y−1/2, z+1/2. |