Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807001043/dn2114sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807001043/dn2114Isup2.hkl |
CCDC reference: 636247
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å
- Disorder in solvent or counterion
- R factor = 0.041
- wR factor = 0.092
- Data-to-parameter ratio = 12.9
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 3000 Deg. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for S1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for S1' PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.40 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 43.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 44.60 Deg. S1 -O1 -S1' 1.555 1.555 1.555
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 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 0 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: P3 Software (Siemens, 1989); cell refinement: P3 Software; data reduction: XDISK in SHELXTL/PC (Sheldrick, 1990); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXTL (Sheldrick, 2001); molecular graphics: Mercury (Macrae et al., 2006); software used to prepare material for publication: PLATON (Spek, 2003).
[Cu(SO4)(C7H6N2)4]·C2H6OS | Z = 2 |
Mr = 710.31 | F(000) = 734 |
Triclinic, P1 | Dx = 1.516 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.347 (2) Å | Cell parameters from 40 reflections |
b = 10.744 (2) Å | θ = 6–18° |
c = 15.121 (3) Å | µ = 0.89 mm−1 |
α = 98.99 (3)° | T = 293 K |
β = 109.88 (3)° | Prism, blue |
γ = 91.45 (3)° | 0.40 × 0.30 × 0.15 mm |
V = 1555.8 (6) Å3 |
Siemens P3 diffractometer | 3972 reflections with I > 2σ(I) |
Radiation source: FK60-10 Siemens Mo tube | Rint = 0.020 |
Graphite monochromator | θmax = 25.0°, θmin = 2.1° |
ω–2θ scans | h = −12→11 |
Absorption correction: ψ scan (North et al., 1968) | k = −12→12 |
Tmin = 0.68, Tmax = 0.87 | l = −17→11 |
5683 measured reflections | 3 standard reflections every 100 reflections |
5456 independent reflections | intensity decay: none |
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) = 0.092 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.043P)2 + 0.1051P] where P = (Fo2 + 2Fc2)/3 |
5456 reflections | (Δ/σ)max = 0.001 |
424 parameters | Δρmax = 0.29 e Å−3 |
6 restraints | Δρmin = −0.37 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cu | 0.66011 (4) | 0.70148 (4) | 0.80354 (3) | 0.02359 (12) | |
S2 | 0.77893 (8) | 0.79893 (7) | 1.04424 (6) | 0.02395 (19) | |
O2 | 0.7943 (2) | 0.7367 (2) | 0.95518 (16) | 0.0351 (6) | |
O3 | 0.9035 (2) | 0.7835 (2) | 1.12601 (16) | 0.0347 (6) | |
O4 | 0.7677 (2) | 0.9361 (2) | 1.04291 (17) | 0.0326 (6) | |
O5 | 0.6543 (2) | 0.7452 (2) | 1.05482 (17) | 0.0361 (6) | |
N11 | 0.5091 (3) | 0.5868 (2) | 0.80869 (19) | 0.0273 (6) | |
N13 | 0.4072 (3) | 0.4403 (2) | 0.8567 (2) | 0.0306 (7) | |
H13 | 0.3966 | 0.3858 | 0.8903 | 0.037* | |
N21 | 0.7596 (3) | 0.5466 (2) | 0.78425 (19) | 0.0269 (6) | |
N23 | 0.9104 (3) | 0.4024 (3) | 0.8192 (2) | 0.0322 (7) | |
H23 | 0.9794 | 0.3658 | 0.8515 | 0.039* | |
N31 | 0.7933 (3) | 0.8143 (2) | 0.7739 (2) | 0.0275 (6) | |
N33 | 0.9363 (3) | 0.9836 (3) | 0.8003 (2) | 0.0373 (7) | |
H33 | 0.9846 | 1.0539 | 0.8288 | 0.045* | |
N41 | 0.5383 (3) | 0.8457 (2) | 0.8044 (2) | 0.0277 (6) | |
N43 | 0.4045 (3) | 0.9700 (3) | 0.8592 (2) | 0.0336 (7) | |
H43 | 0.3598 | 1.0005 | 0.8951 | 0.040* | |
C12 | 0.5235 (3) | 0.5114 (3) | 0.8719 (2) | 0.0300 (8) | |
H12 | 0.6056 | 0.5081 | 0.9217 | 0.036* | |
C14 | 0.3076 (3) | 0.4702 (3) | 0.7773 (2) | 0.0278 (7) | |
C15 | 0.1701 (4) | 0.4264 (3) | 0.7303 (3) | 0.0381 (9) | |
H15 | 0.1285 | 0.3637 | 0.7502 | 0.046* | |
C16 | 0.0983 (4) | 0.4795 (4) | 0.6532 (3) | 0.0460 (10) | |
H16 | 0.0056 | 0.4530 | 0.6205 | 0.055* | |
C17 | 0.1611 (4) | 0.5725 (4) | 0.6227 (3) | 0.0476 (10) | |
H17 | 0.1093 | 0.6067 | 0.5701 | 0.057* | |
C18 | 0.2976 (4) | 0.6147 (3) | 0.6686 (3) | 0.0365 (8) | |
H18 | 0.3389 | 0.6763 | 0.6475 | 0.044* | |
C19 | 0.3720 (3) | 0.5632 (3) | 0.7470 (2) | 0.0262 (7) | |
C22 | 0.8685 (3) | 0.5132 (3) | 0.8494 (2) | 0.0286 (7) | |
H22 | 0.9116 | 0.5613 | 0.9098 | 0.034* | |
C24 | 0.8227 (3) | 0.3580 (3) | 0.7273 (2) | 0.0296 (8) | |
C25 | 0.8212 (4) | 0.2524 (3) | 0.6608 (3) | 0.0463 (10) | |
H25 | 0.8869 | 0.1941 | 0.6753 | 0.056* | |
C26 | 0.7191 (5) | 0.2377 (4) | 0.5734 (3) | 0.0546 (11) | |
H26 | 0.7162 | 0.1687 | 0.5269 | 0.066* | |
C27 | 0.6189 (4) | 0.3243 (4) | 0.5521 (3) | 0.0506 (10) | |
H27 | 0.5490 | 0.3100 | 0.4926 | 0.061* | |
C28 | 0.6216 (4) | 0.4302 (3) | 0.6176 (3) | 0.0397 (9) | |
H28 | 0.5551 | 0.4877 | 0.6031 | 0.048* | |
C29 | 0.7267 (3) | 0.4480 (3) | 0.7056 (2) | 0.0291 (8) | |
C32 | 0.8557 (3) | 0.9186 (3) | 0.8333 (3) | 0.0327 (8) | |
H32 | 0.8450 | 0.9444 | 0.8919 | 0.039* | |
C34 | 0.9281 (3) | 0.9175 (3) | 0.7126 (3) | 0.0312 (8) | |
C35 | 0.9898 (4) | 0.9398 (4) | 0.6479 (3) | 0.0474 (10) | |
H35 | 1.0524 | 1.0096 | 0.6606 | 0.057* | |
C36 | 0.9547 (5) | 0.8548 (4) | 0.5642 (3) | 0.0579 (12) | |
H36 | 0.9928 | 0.8678 | 0.5186 | 0.070* | |
C37 | 0.8622 (5) | 0.7485 (4) | 0.5463 (3) | 0.0515 (11) | |
H37 | 0.8404 | 0.6927 | 0.4887 | 0.062* | |
C38 | 0.8029 (4) | 0.7242 (3) | 0.6112 (3) | 0.0375 (9) | |
H38 | 0.7427 | 0.6527 | 0.5990 | 0.045* | |
C39 | 0.8363 (3) | 0.8106 (3) | 0.6957 (2) | 0.0289 (7) | |
C42 | 0.4798 (3) | 0.8705 (3) | 0.8698 (2) | 0.0272 (7) | |
H42 | 0.4900 | 0.8236 | 0.9181 | 0.033* | |
C44 | 0.4118 (3) | 1.0150 (3) | 0.7800 (2) | 0.0304 (8) | |
C45 | 0.3547 (4) | 1.1160 (3) | 0.7382 (3) | 0.0422 (9) | |
H45 | 0.2994 | 1.1679 | 0.7622 | 0.051* | |
C46 | 0.3844 (5) | 1.1348 (4) | 0.6597 (3) | 0.0523 (11) | |
H46 | 0.3483 | 1.2018 | 0.6295 | 0.063* | |
C47 | 0.4666 (4) | 1.0574 (4) | 0.6233 (3) | 0.0513 (11) | |
H47 | 0.4837 | 1.0735 | 0.5694 | 0.062* | |
C48 | 0.5234 (4) | 0.9575 (3) | 0.6652 (2) | 0.0366 (8) | |
H48 | 0.5782 | 0.9059 | 0.6405 | 0.044* | |
C49 | 0.4960 (3) | 0.9361 (3) | 0.7458 (2) | 0.0274 (7) | |
O1 | 0.8066 (3) | 0.4365 (2) | 0.0227 (2) | 0.0553 (8) | |
S1 | 0.74237 (12) | 0.31685 (11) | 0.03301 (9) | 0.0431 (3) | 0.85 |
C1 | 0.8628 (5) | 0.2552 (4) | 0.1237 (4) | 0.0746 (15) | 0.85 |
H1A | 0.8791 | 0.3097 | 0.1838 | 0.112* | 0.85 |
H1B | 0.9476 | 0.2493 | 0.1112 | 0.112* | 0.85 |
H1C | 0.8281 | 0.1725 | 0.1260 | 0.112* | 0.85 |
C2 | 0.7322 (8) | 0.2025 (5) | −0.0662 (4) | 0.109 (2) | 0.85 |
H2A | 0.6678 | 0.2249 | −0.1229 | 0.164* | 0.85 |
H2B | 0.7017 | 0.1215 | −0.0577 | 0.164* | 0.85 |
H2C | 0.8214 | 0.1984 | −0.0723 | 0.164* | 0.85 |
S1' | 0.8380 (7) | 0.2920 (7) | 0.0109 (5) | 0.0528 (18) | 0.15 |
C1' | 0.8628 (5) | 0.2552 (4) | 0.1237 (4) | 0.0746 (15) | 0.15 |
H1'1 | 0.9316 | 0.3150 | 0.1714 | 0.112* | 0.15 |
H1'2 | 0.8929 | 0.1716 | 0.1259 | 0.112* | 0.15 |
H1'3 | 0.7776 | 0.2588 | 0.1358 | 0.112* | 0.15 |
C2' | 0.7322 (8) | 0.2025 (5) | −0.0662 (4) | 0.109 (2) | 0.15 |
H2'1 | 0.7220 | 0.2254 | −0.1269 | 0.164* | 0.15 |
H2'2 | 0.6456 | 0.2060 | −0.0560 | 0.164* | 0.15 |
H2'3 | 0.7606 | 0.1182 | −0.0655 | 0.164* | 0.15 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu | 0.0241 (2) | 0.0173 (2) | 0.0310 (2) | 0.00388 (15) | 0.01084 (18) | 0.00580 (16) |
S2 | 0.0275 (4) | 0.0188 (4) | 0.0265 (5) | 0.0056 (3) | 0.0098 (4) | 0.0053 (3) |
O2 | 0.0457 (15) | 0.0334 (13) | 0.0265 (13) | 0.0129 (11) | 0.0143 (11) | 0.0007 (10) |
O3 | 0.0354 (13) | 0.0280 (13) | 0.0312 (14) | 0.0065 (10) | −0.0008 (11) | 0.0055 (11) |
O4 | 0.0389 (14) | 0.0186 (12) | 0.0444 (15) | 0.0063 (10) | 0.0189 (12) | 0.0073 (10) |
O5 | 0.0342 (13) | 0.0330 (13) | 0.0457 (15) | −0.0006 (10) | 0.0163 (12) | 0.0151 (12) |
N11 | 0.0278 (15) | 0.0217 (14) | 0.0352 (17) | 0.0053 (11) | 0.0114 (13) | 0.0114 (13) |
N13 | 0.0350 (16) | 0.0251 (15) | 0.0361 (18) | 0.0019 (12) | 0.0149 (14) | 0.0126 (13) |
N21 | 0.0254 (15) | 0.0219 (14) | 0.0315 (16) | 0.0028 (11) | 0.0088 (13) | 0.0016 (12) |
N23 | 0.0278 (15) | 0.0314 (16) | 0.0396 (18) | 0.0143 (12) | 0.0113 (14) | 0.0116 (14) |
N31 | 0.0271 (15) | 0.0217 (14) | 0.0346 (17) | 0.0022 (11) | 0.0124 (13) | 0.0037 (12) |
N33 | 0.0361 (17) | 0.0277 (16) | 0.0442 (19) | −0.0065 (13) | 0.0106 (15) | 0.0039 (14) |
N41 | 0.0290 (15) | 0.0241 (14) | 0.0344 (17) | 0.0074 (12) | 0.0138 (13) | 0.0108 (12) |
N43 | 0.0381 (17) | 0.0317 (16) | 0.0381 (18) | 0.0145 (13) | 0.0200 (14) | 0.0100 (14) |
C12 | 0.0303 (18) | 0.0267 (18) | 0.033 (2) | 0.0035 (14) | 0.0084 (15) | 0.0120 (15) |
C14 | 0.0294 (18) | 0.0274 (18) | 0.0264 (18) | 0.0023 (14) | 0.0104 (15) | 0.0026 (14) |
C15 | 0.033 (2) | 0.036 (2) | 0.043 (2) | −0.0048 (16) | 0.0148 (18) | −0.0007 (17) |
C16 | 0.029 (2) | 0.055 (3) | 0.042 (2) | −0.0031 (18) | 0.0036 (18) | −0.001 (2) |
C17 | 0.039 (2) | 0.055 (3) | 0.039 (2) | 0.0079 (19) | −0.0002 (18) | 0.012 (2) |
C18 | 0.039 (2) | 0.035 (2) | 0.036 (2) | 0.0019 (16) | 0.0103 (17) | 0.0123 (17) |
C19 | 0.0282 (17) | 0.0187 (16) | 0.0317 (19) | 0.0022 (13) | 0.0107 (15) | 0.0041 (14) |
C22 | 0.0283 (18) | 0.0281 (18) | 0.0313 (19) | 0.0039 (14) | 0.0119 (15) | 0.0069 (15) |
C24 | 0.0324 (19) | 0.0230 (17) | 0.037 (2) | 0.0028 (14) | 0.0160 (17) | 0.0051 (15) |
C25 | 0.055 (3) | 0.030 (2) | 0.058 (3) | 0.0096 (18) | 0.027 (2) | 0.0031 (19) |
C26 | 0.071 (3) | 0.035 (2) | 0.053 (3) | −0.002 (2) | 0.022 (2) | −0.010 (2) |
C27 | 0.057 (3) | 0.045 (2) | 0.037 (2) | −0.007 (2) | 0.004 (2) | −0.0022 (19) |
C28 | 0.038 (2) | 0.031 (2) | 0.043 (2) | 0.0049 (16) | 0.0044 (18) | 0.0068 (17) |
C29 | 0.0321 (19) | 0.0231 (17) | 0.035 (2) | 0.0038 (14) | 0.0150 (16) | 0.0049 (15) |
C32 | 0.037 (2) | 0.0273 (19) | 0.035 (2) | 0.0043 (15) | 0.0145 (17) | 0.0055 (16) |
C34 | 0.0313 (19) | 0.0265 (18) | 0.039 (2) | 0.0063 (14) | 0.0144 (16) | 0.0101 (16) |
C35 | 0.051 (2) | 0.043 (2) | 0.064 (3) | 0.0086 (19) | 0.034 (2) | 0.024 (2) |
C36 | 0.079 (3) | 0.060 (3) | 0.064 (3) | 0.023 (2) | 0.053 (3) | 0.029 (3) |
C37 | 0.073 (3) | 0.052 (3) | 0.036 (2) | 0.025 (2) | 0.024 (2) | 0.011 (2) |
C38 | 0.043 (2) | 0.032 (2) | 0.036 (2) | 0.0054 (16) | 0.0124 (18) | 0.0043 (17) |
C39 | 0.0273 (17) | 0.0288 (18) | 0.0328 (19) | 0.0086 (14) | 0.0104 (15) | 0.0109 (15) |
C42 | 0.0289 (18) | 0.0230 (17) | 0.0333 (19) | 0.0067 (14) | 0.0126 (15) | 0.0104 (15) |
C44 | 0.0328 (19) | 0.0253 (18) | 0.031 (2) | 0.0059 (14) | 0.0096 (16) | 0.0034 (15) |
C45 | 0.048 (2) | 0.034 (2) | 0.047 (2) | 0.0208 (18) | 0.0164 (19) | 0.0129 (18) |
C46 | 0.074 (3) | 0.037 (2) | 0.048 (3) | 0.022 (2) | 0.016 (2) | 0.022 (2) |
C47 | 0.070 (3) | 0.053 (3) | 0.038 (2) | 0.016 (2) | 0.020 (2) | 0.021 (2) |
C48 | 0.045 (2) | 0.036 (2) | 0.032 (2) | 0.0088 (17) | 0.0164 (17) | 0.0086 (17) |
C49 | 0.0277 (18) | 0.0217 (17) | 0.0306 (19) | 0.0031 (13) | 0.0068 (15) | 0.0054 (14) |
O1 | 0.0577 (18) | 0.0370 (15) | 0.066 (2) | 0.0037 (13) | 0.0088 (15) | 0.0220 (14) |
S1 | 0.0341 (6) | 0.0375 (6) | 0.0558 (8) | 0.0062 (5) | 0.0105 (6) | 0.0142 (6) |
C1 | 0.076 (3) | 0.047 (3) | 0.089 (4) | 0.001 (2) | 0.006 (3) | 0.033 (3) |
C2 | 0.191 (7) | 0.045 (3) | 0.088 (4) | −0.001 (4) | 0.050 (5) | 0.000 (3) |
S1' | 0.035 (4) | 0.067 (5) | 0.054 (5) | −0.004 (3) | 0.011 (3) | 0.016 (4) |
C1' | 0.076 (3) | 0.047 (3) | 0.089 (4) | 0.001 (2) | 0.006 (3) | 0.033 (3) |
C2' | 0.191 (7) | 0.045 (3) | 0.088 (4) | −0.001 (4) | 0.050 (5) | 0.000 (3) |
Cu—N11 | 1.995 (3) | C24—C29 | 1.398 (4) |
Cu—N21 | 2.013 (3) | C25—C26 | 1.366 (6) |
Cu—N31 | 2.019 (3) | C25—H25 | 0.9300 |
Cu—N41 | 2.023 (3) | C26—C27 | 1.400 (6) |
Cu—O2 | 2.206 (2) | C26—H26 | 0.9300 |
S2—O5 | 1.468 (2) | C27—C28 | 1.380 (5) |
S2—O2 | 1.468 (2) | C27—H27 | 0.9300 |
S2—O4 | 1.484 (2) | C28—C29 | 1.384 (5) |
S2—O3 | 1.486 (2) | C28—H28 | 0.9300 |
N11—C12 | 1.320 (4) | C32—H32 | 0.9300 |
N11—C19 | 1.397 (4) | C34—C35 | 1.383 (5) |
N13—C12 | 1.340 (4) | C34—C39 | 1.405 (5) |
N13—C14 | 1.379 (4) | C35—C36 | 1.370 (6) |
N13—H13 | 0.8600 | C35—H35 | 0.9300 |
N21—C22 | 1.320 (4) | C36—C37 | 1.401 (6) |
N21—C29 | 1.401 (4) | C36—H36 | 0.9300 |
N23—C22 | 1.343 (4) | C37—C38 | 1.375 (5) |
N23—C24 | 1.376 (4) | C37—H37 | 0.9300 |
N23—H23 | 0.8600 | C38—C39 | 1.388 (5) |
N31—C32 | 1.316 (4) | C38—H38 | 0.9300 |
N31—C39 | 1.394 (4) | C42—H42 | 0.9300 |
N33—C32 | 1.339 (4) | C44—C45 | 1.385 (5) |
N33—C34 | 1.376 (4) | C44—C49 | 1.397 (4) |
N33—H33 | 0.8600 | C45—C46 | 1.365 (5) |
N41—C42 | 1.322 (4) | C45—H45 | 0.9300 |
N41—C49 | 1.396 (4) | C46—C47 | 1.390 (5) |
N43—C42 | 1.336 (4) | C46—H46 | 0.9300 |
N43—C44 | 1.384 (4) | C47—C48 | 1.375 (5) |
N43—H43 | 0.8600 | C47—H47 | 0.9300 |
C12—H12 | 0.9300 | C48—C49 | 1.391 (5) |
C14—C15 | 1.388 (5) | C48—H48 | 0.9300 |
C14—C19 | 1.404 (4) | O1—S1 | 1.486 (3) |
C15—C16 | 1.370 (5) | O1—S1' | 1.589 (8) |
C15—H15 | 0.9300 | S1—C1 | 1.742 (5) |
C16—C17 | 1.396 (5) | S1—C2 | 1.756 (5) |
C16—H16 | 0.9300 | C1—H1A | 0.9600 |
C17—C18 | 1.373 (5) | C1—H1B | 0.9600 |
C17—H17 | 0.9300 | C1—H1C | 0.9600 |
C18—C19 | 1.383 (5) | C2—H2A | 0.9600 |
C18—H18 | 0.9300 | C2—H2B | 0.9600 |
C22—H22 | 0.9300 | C2—H2C | 0.9600 |
C24—C25 | 1.390 (5) | ||
N11—Cu—N21 | 87.64 (11) | C25—C26—C27 | 121.4 (4) |
N11—Cu—N31 | 170.01 (11) | C25—C26—H26 | 119.3 |
N21—Cu—N31 | 92.95 (11) | C27—C26—H26 | 119.3 |
N11—Cu—N41 | 88.46 (10) | C28—C27—C26 | 121.4 (4) |
N21—Cu—N41 | 171.54 (11) | C28—C27—H27 | 119.3 |
N31—Cu—N41 | 89.60 (11) | C26—C27—H27 | 119.3 |
N11—Cu—O2 | 100.22 (11) | C27—C28—C29 | 117.8 (3) |
N21—Cu—O2 | 88.36 (10) | C27—C28—H28 | 121.1 |
N31—Cu—O2 | 89.77 (11) | C29—C28—H28 | 121.1 |
N41—Cu—O2 | 99.73 (10) | C28—C29—C24 | 120.2 (3) |
O5—S2—O2 | 110.59 (15) | C28—C29—N21 | 131.1 (3) |
O5—S2—O4 | 108.72 (13) | C24—C29—N21 | 108.7 (3) |
O2—S2—O4 | 109.52 (14) | N31—C32—N33 | 112.8 (3) |
O5—S2—O3 | 110.60 (14) | N31—C32—H32 | 123.6 |
O2—S2—O3 | 109.00 (14) | N33—C32—H32 | 123.6 |
O4—S2—O3 | 108.37 (14) | N33—C34—C35 | 132.5 (3) |
S2—O2—Cu | 134.46 (14) | N33—C34—C39 | 105.4 (3) |
C12—N11—C19 | 105.6 (3) | C35—C34—C39 | 122.1 (4) |
C12—N11—Cu | 124.9 (2) | C36—C35—C34 | 117.2 (4) |
C19—N11—Cu | 129.3 (2) | C36—C35—H35 | 121.4 |
C12—N13—C14 | 107.5 (3) | C34—C35—H35 | 121.4 |
C12—N13—H13 | 126.3 | C35—C36—C37 | 121.1 (4) |
C14—N13—H13 | 126.3 | C35—C36—H36 | 119.4 |
C22—N21—C29 | 105.1 (3) | C37—C36—H36 | 119.4 |
C22—N21—Cu | 125.2 (2) | C38—C37—C36 | 122.0 (4) |
C29—N21—Cu | 129.5 (2) | C38—C37—H37 | 119.0 |
C22—N23—C24 | 107.5 (3) | C36—C37—H37 | 119.0 |
C22—N23—H23 | 126.2 | C37—C38—C39 | 117.4 (4) |
C24—N23—H23 | 126.2 | C37—C38—H38 | 121.3 |
C32—N31—C39 | 105.6 (3) | C39—C38—H38 | 121.3 |
C32—N31—Cu | 121.1 (2) | C38—C39—N31 | 131.4 (3) |
C39—N31—Cu | 133.2 (2) | C38—C39—C34 | 120.2 (3) |
C32—N33—C34 | 107.8 (3) | N31—C39—C34 | 108.4 (3) |
C32—N33—H33 | 126.1 | N41—C42—N43 | 113.0 (3) |
C34—N33—H33 | 126.1 | N41—C42—H42 | 123.5 |
C42—N41—C49 | 105.2 (3) | N43—C42—H42 | 123.5 |
C42—N41—Cu | 121.8 (2) | N43—C44—C45 | 131.4 (3) |
C49—N41—Cu | 133.0 (2) | N43—C44—C49 | 105.5 (3) |
C42—N43—C44 | 107.5 (3) | C45—C44—C49 | 123.1 (3) |
C42—N43—H43 | 126.3 | C46—C45—C44 | 116.1 (3) |
C44—N43—H43 | 126.3 | C46—C45—H45 | 121.9 |
N11—C12—N13 | 112.8 (3) | C44—C45—H45 | 121.9 |
N11—C12—H12 | 123.6 | C45—C46—C47 | 122.3 (4) |
N13—C12—H12 | 123.6 | C45—C46—H46 | 118.9 |
N13—C14—C15 | 132.2 (3) | C47—C46—H46 | 118.9 |
N13—C14—C19 | 105.8 (3) | C48—C47—C46 | 121.4 (4) |
C15—C14—C19 | 122.0 (3) | C48—C47—H47 | 119.3 |
C16—C15—C14 | 117.0 (3) | C46—C47—H47 | 119.3 |
C16—C15—H15 | 121.5 | C47—C48—C49 | 117.9 (3) |
C14—C15—H15 | 121.5 | C47—C48—H48 | 121.1 |
C15—C16—C17 | 121.5 (4) | C49—C48—H48 | 121.1 |
C15—C16—H16 | 119.2 | C48—C49—N41 | 131.9 (3) |
C17—C16—H16 | 119.2 | C48—C49—C44 | 119.3 (3) |
C18—C17—C16 | 121.5 (4) | N41—C49—C44 | 108.8 (3) |
C18—C17—H17 | 119.3 | S1—O1—S1' | 44.6 (3) |
C16—C17—H17 | 119.3 | O1—S1—C1 | 108.0 (2) |
C17—C18—C19 | 118.1 (3) | O1—S1—C2 | 107.6 (2) |
C17—C18—H18 | 120.9 | C1—S1—C2 | 100.2 (3) |
C19—C18—H18 | 120.9 | S1—C1—H1A | 109.5 |
C18—C19—N11 | 131.9 (3) | S1—C1—H1B | 109.5 |
C18—C19—C14 | 119.9 (3) | H1A—C1—H1B | 109.5 |
N11—C19—C14 | 108.2 (3) | S1—C1—H1C | 109.5 |
N21—C22—N23 | 113.0 (3) | H1A—C1—H1C | 109.5 |
N21—C22—H22 | 123.5 | H1B—C1—H1C | 109.5 |
N23—C22—H22 | 123.5 | S1—C2—H2A | 109.5 |
N23—C24—C25 | 132.3 (3) | S1—C2—H2B | 109.5 |
N23—C24—C29 | 105.7 (3) | H2A—C2—H2B | 109.5 |
C25—C24—C29 | 121.9 (3) | S1—C2—H2C | 109.5 |
C26—C25—C24 | 117.2 (4) | H2A—C2—H2C | 109.5 |
C26—C25—H25 | 121.4 | H2B—C2—H2C | 109.5 |
C24—C25—H25 | 121.4 |
D—H···A | D—H | H···A | D···A | D—H···A |
N13—H13···O5i | 0.86 | 1.89 | 2.741 (3) | 170 |
N23—H23···O3ii | 0.86 | 2.04 | 2.830 (4) | 153 |
N33—H33···O3iii | 0.86 | 1.96 | 2.813 (4) | 171 |
N43—H43···O4iv | 0.86 | 1.94 | 2.793 (4) | 171 |
C12—H12···O1v | 0.93 | 2.35 | 3.253 (4) | 163 |
C22—H22···O2 | 0.93 | 2.40 | 2.941 (4) | 117 |
C42—H42···O5 | 0.93 | 2.47 | 3.282 (4) | 146 |
Symmetry codes: (i) −x+1, −y+1, −z+2; (ii) −x+2, −y+1, −z+2; (iii) −x+2, −y+2, −z+2; (iv) −x+1, −y+2, −z+2; (v) x, y, z+1. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register