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This paper reports a new polymorph of the title compound, [Cu2(C7H5O2)4(C2H6OS)2], a paddlewheel dimer of a tetra­benzoate-bridged dinuclear copper(II) core, with two apically positioned is dordered dimethyl sulfoxide ligands. The Cu—Cu distance is 2.6490 (6)Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805031302/kp6062sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805031302/kp6062Isup2.hkl
Contains datablock I

CCDC reference: 289792

Key indicators

  • Single-crystal X-ray study
  • T = 291 K
  • Mean [sigma](C-C) = 0.006 Å
  • Disorder in main residue
  • R factor = 0.046
  • wR factor = 0.134
  • Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C51 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C62 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for S2A
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.396 0.552 Tmin(prime) and Tmax expected: 0.468 0.561 RR(prime) = 0.860 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.83 PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.71 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C43 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C61 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cu1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cu2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1A PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O10B PLAT301_ALERT_3_C Main Residue Disorder ......................... 8.00 Perc.
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 11 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 10 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
checkCIF publication errors
Alert level A PUBL023_ALERT_1_A There is a mismatched ^ on line 207 core are coloured gray, while the atoms of ^ ligands are shown in red and If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: STADI4 (Stoe & Cie, 1995); cell refinement: STADI4; data reduction: X-RED (Stoe & Cie, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997), Mercury (Version 1.2.1; Bruno et al., 2002), RasTop (Version 2.0.3) (Valadon, 2004) and POV-RAY (Version 3.6) (Valadon, 2004); software used to prepare material for publication: WinGX (Farrugia, 1999).

tetra-µ-benzoato-κ8O:O'-bis[(dimethyl sulfoxide-κO)copper(II)] top
Crystal data top
[Cu2(C7H5O2)4(C2H6OS)2]F(000) = 1576
Mr = 767.78Dx = 1.476 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 35 reflections
a = 12.0320 (7) Åθ = 11–17°
b = 17.0770 (8) ŵ = 1.41 mm1
c = 17.2590 (11) ÅT = 291 K
β = 103.040 (5)°Prismatic, green
V = 3454.8 (3) Å30.53 × 0.47 × 0.41 mm
Z = 4
Data collection top
Philips PW1100
diffractometer
4830 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.020
Planar graphite monochromatorθmax = 27.0°, θmin = 2.1°
ω scansh = 1514
Absorption correction: ψ scan
(North et al., 1968)
k = 021
Tmin = 0.396, Tmax = 0.552l = 022
7794 measured reflections4 standard reflections every 120 min
7550 independent reflections intensity decay: 3.2%
Refinement top
Refinement on F227 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.046 w = 1/[σ2(Fo2) + (0.0785P)2 + 0.1835P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.134(Δ/σ)max = 0.002
S = 1.03Δρmax = 0.4 e Å3
7550 reflectionsΔρmin = 0.52 e Å3
450 parameters
Special details top

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. Special constraints were applied in the refinement of the disordered dimethylsulfoxide molecules. For the refinement of the disordered molecules containing atoms S1A and S1B, the bond distances between pairs of atoms S1A and C52A, as well as S1B and C52B were set to 1.77 Å (s.u. 0.006 Å), using the DFIX command. Similarly, distances between atoms O5 and S1A, as well as O5 and S1B, were set to 1.49 Å (s.u. 0.005 Å). In case of the disordered molecules containing sulfur atoms S2A and S2B all sulfur-carbon bond distances were set to be equal within the standard deviation of 0.02 Å using the SADI command. The same kind of restraint was also applied in case of sulfur-oxygen, and oxygen-copper distances. The distance between the two disordered sulfur atoms was set at 1.20 Å, with a standard deviation of 0.01 Å using the DFIX command. Finally, disordered methyl group carbon atoms C52A and C52B were refined using a restrained anisotropic model achieved with ISOR command. For the purpose of generating the hydrogen atom positions on methyl carbon atoms shared between two disordered moieties the coordinates were calculated in alternate cycles of refinement. Specifically, while hydrogen atom coordinates corresponding to one disordered set were calculated, the coordinates of the other set were held constant.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cu10.93074 (4)0.30654 (2)0.24738 (2)0.04185 (13)
Cu20.82881 (3)0.41666 (2)0.14832 (2)0.04191 (13)
S1A0.99433 (10)0.21119 (8)0.40978 (7)0.0610 (3)0.9
S1B1.0903 (7)0.2121 (5)0.4026 (4)0.061 (3)0.1
S2A0.74299 (11)0.57618 (7)0.03326 (7)0.0602 (3)0.9
S2B0.8396 (8)0.5709 (7)0.0687 (7)0.114 (6)0.1
O11.0652 (2)0.37418 (15)0.25736 (16)0.0586 (7)
O20.8821 (2)0.37181 (15)0.32921 (16)0.0582 (7)
O30.9657 (2)0.26105 (14)0.15036 (15)0.0517 (6)
O40.7790 (2)0.25744 (15)0.22302 (16)0.0562 (7)
O51.0067 (3)0.21484 (16)0.32574 (14)0.0641 (8)
O60.9838 (2)0.46225 (16)0.16653 (16)0.0559 (7)
O70.8082 (2)0.46791 (15)0.24484 (16)0.0581 (7)
O80.8666 (2)0.34859 (15)0.06551 (15)0.0563 (7)
O90.6917 (2)0.35589 (16)0.14871 (17)0.0595 (7)
O10A0.7249 (4)0.4970 (3)0.0649 (3)0.0579 (15)0.9
O10B0.749 (2)0.5152 (19)0.078 (3)0.060 (14)0.1
C100.9291 (3)0.2895 (2)0.0821 (2)0.0450 (8)
C110.9654 (3)0.2498 (2)0.0143 (2)0.0470 (8)
C121.0503 (3)0.1937 (2)0.0280 (3)0.0571 (10)
H121.0850.17940.07980.068*
C131.0838 (5)0.1589 (3)0.0356 (3)0.0778 (14)
H131.14110.12120.02620.093*
C141.0337 (5)0.1793 (3)0.1117 (3)0.0791 (15)
H141.05690.15570.1540.095*
C150.9494 (5)0.2343 (3)0.1259 (3)0.0743 (13)
H150.91530.2480.17790.089*
C160.9146 (4)0.2696 (2)0.0639 (2)0.0583 (10)
H160.85670.30680.07420.07*
C200.6924 (3)0.2906 (2)0.1824 (2)0.0471 (8)
C210.5809 (3)0.2494 (2)0.1723 (2)0.0507 (9)
C220.5777 (4)0.1690 (3)0.1825 (3)0.0622 (11)
H220.64520.14090.19820.075*
C230.4734 (4)0.1304 (3)0.1691 (3)0.0803 (14)
H230.47160.07650.17620.096*
C240.3751 (5)0.1702 (4)0.1460 (3)0.0900 (17)
H240.30610.14340.13640.108*
C250.3754 (4)0.2504 (4)0.1365 (3)0.0887 (16)
H250.3070.27770.12210.106*
C260.4797 (4)0.2905 (3)0.1486 (3)0.0719 (13)
H260.48080.34430.14080.086*
C300.8307 (3)0.4364 (2)0.3126 (2)0.0474 (8)
C310.7931 (3)0.4795 (2)0.3774 (2)0.0474 (8)
C320.8425 (4)0.4676 (2)0.4565 (2)0.0609 (10)
H320.90080.4310.47110.073*
C330.8056 (4)0.5098 (3)0.5145 (3)0.0738 (13)
H330.83990.50220.56790.089*
C340.7193 (4)0.5623 (3)0.4933 (3)0.0754 (13)
H340.69440.590.53260.09*
C350.6683 (4)0.5751 (3)0.4151 (3)0.0738 (13)
H350.6090.6110.40120.089*
C360.7064 (4)0.5341 (3)0.3573 (3)0.0636 (11)
H360.67320.54320.3040.076*
C401.0668 (3)0.4357 (2)0.2177 (2)0.0465 (8)
C411.1761 (3)0.4806 (2)0.2323 (2)0.0469 (8)
C421.2739 (4)0.4516 (3)0.2815 (3)0.0717 (13)
H421.27250.40280.30520.086*
C431.3731 (4)0.4941 (3)0.2959 (3)0.0926 (18)
H431.43890.47340.32840.111*
C441.3762 (4)0.5673 (3)0.2624 (3)0.0741 (13)
H441.44360.5960.27240.089*
C451.2803 (4)0.5970 (3)0.2148 (3)0.0640 (11)
H451.28210.64630.19240.077*
C461.1802 (3)0.5549 (2)0.1993 (2)0.0580 (10)
H461.11490.5760.16670.07*
C511.0613 (5)0.1230 (3)0.4488 (3)0.0939 (18)
H51A1.01560.07930.42550.141*0.9
H51B1.06940.12220.50550.141*0.9
H51C1.13530.11960.43680.141*0.9
H51D0.99260.10010.41840.141*0.1
H51E1.05250.1340.50170.141*0.1
H51F1.12370.08730.45150.141*0.1
C52A1.0970 (6)0.2787 (4)0.4633 (4)0.098 (2)0.9
H52A1.07360.33120.44780.148*0.9
H52B1.16990.26860.45150.148*0.9
H52C1.10260.27250.51930.148*0.9
C52B1.038 (4)0.272 (2)0.471 (2)0.056 (11)0.1
H52D1.06030.32490.46560.084*0.1
H52E1.06950.25370.52410.084*0.1
H52F0.95650.2680.45990.084*0.1
C610.8633 (5)0.5661 (4)0.0107 (4)0.117 (2)
H61A0.92820.54910.0290.176*0.9
H61B0.87980.61560.03190.176*0.9
H61C0.84650.52810.05270.176*0.9
H61D0.93460.53940.00730.176*0.1
H61E0.86830.6180.03090.176*0.1
H61F0.80330.53790.04530.176*0.1
C620.8034 (6)0.6358 (4)0.1155 (4)0.122 (2)
H62A0.75170.63930.15040.183*0.9
H62B0.81710.68720.09720.183*0.9
H62C0.87420.61330.14360.183*0.9
H62D0.86590.64990.15830.183*0.1
H62E0.74010.61880.13640.183*0.1
H62F0.78130.68020.08140.183*0.1
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0471 (2)0.0408 (2)0.0364 (2)0.00148 (18)0.00667 (18)0.00381 (18)
Cu20.0447 (2)0.0413 (2)0.0385 (2)0.00064 (19)0.00698 (18)0.00424 (18)
S1A0.0582 (7)0.0745 (8)0.0519 (6)0.0120 (6)0.0162 (5)0.0182 (6)
S1B0.050 (6)0.073 (7)0.056 (6)0.008 (5)0.002 (5)0.006 (5)
S2A0.0656 (7)0.0497 (6)0.0574 (7)0.0016 (6)0.0028 (6)0.0144 (5)
S2B0.107 (13)0.072 (9)0.171 (19)0.004 (9)0.047 (13)0.046 (11)
O10.0529 (15)0.0550 (16)0.0628 (17)0.0087 (13)0.0022 (13)0.0064 (14)
O20.0734 (18)0.0533 (16)0.0486 (15)0.0152 (14)0.0149 (13)0.0028 (12)
O30.0636 (16)0.0496 (14)0.0427 (14)0.0051 (13)0.0138 (12)0.0031 (12)
O40.0490 (15)0.0556 (15)0.0614 (17)0.0064 (13)0.0068 (13)0.0111 (13)
O50.089 (2)0.0574 (16)0.0424 (15)0.0252 (15)0.0083 (14)0.0098 (12)
O60.0454 (14)0.0598 (16)0.0593 (16)0.0064 (12)0.0051 (12)0.0099 (13)
O70.0740 (18)0.0528 (15)0.0500 (16)0.0129 (14)0.0192 (14)0.0010 (13)
O80.0706 (18)0.0554 (16)0.0412 (14)0.0115 (14)0.0091 (12)0.0003 (12)
O90.0527 (15)0.0566 (16)0.0664 (18)0.0086 (13)0.0079 (13)0.0124 (14)
O10A0.057 (2)0.046 (2)0.063 (3)0.005 (2)0.0031 (19)0.014 (3)
O10B0.08 (3)0.034 (19)0.06 (2)0.027 (16)0.00 (2)0.016 (17)
C100.0445 (19)0.047 (2)0.043 (2)0.0052 (16)0.0087 (16)0.0015 (16)
C110.052 (2)0.0420 (19)0.050 (2)0.0094 (16)0.0174 (17)0.0028 (16)
C120.060 (2)0.055 (2)0.058 (2)0.0024 (19)0.0176 (19)0.0022 (19)
C130.093 (4)0.061 (3)0.090 (4)0.014 (3)0.041 (3)0.002 (3)
C140.114 (4)0.065 (3)0.070 (3)0.003 (3)0.046 (3)0.018 (2)
C150.103 (4)0.073 (3)0.046 (2)0.008 (3)0.016 (2)0.009 (2)
C160.070 (3)0.060 (2)0.044 (2)0.003 (2)0.0122 (19)0.0005 (19)
C200.054 (2)0.051 (2)0.0373 (18)0.0043 (17)0.0123 (16)0.0048 (16)
C210.050 (2)0.062 (2)0.0405 (19)0.0075 (18)0.0108 (17)0.0031 (17)
C220.065 (3)0.062 (2)0.059 (3)0.012 (2)0.013 (2)0.006 (2)
C230.069 (3)0.078 (3)0.091 (4)0.021 (3)0.012 (3)0.013 (3)
C240.066 (3)0.113 (5)0.087 (4)0.037 (3)0.009 (3)0.022 (3)
C250.050 (3)0.120 (5)0.091 (4)0.004 (3)0.005 (3)0.020 (3)
C260.060 (3)0.082 (3)0.071 (3)0.008 (2)0.011 (2)0.014 (2)
C300.046 (2)0.046 (2)0.050 (2)0.0037 (16)0.0127 (17)0.0050 (17)
C310.046 (2)0.045 (2)0.052 (2)0.0038 (16)0.0141 (17)0.0051 (17)
C320.069 (3)0.059 (2)0.054 (2)0.011 (2)0.012 (2)0.007 (2)
C330.099 (4)0.074 (3)0.049 (2)0.009 (3)0.018 (2)0.006 (2)
C340.092 (3)0.072 (3)0.068 (3)0.007 (3)0.029 (3)0.019 (2)
C350.076 (3)0.074 (3)0.073 (3)0.018 (2)0.018 (2)0.013 (2)
C360.063 (2)0.066 (3)0.061 (3)0.011 (2)0.012 (2)0.007 (2)
C400.050 (2)0.051 (2)0.0390 (19)0.0017 (17)0.0104 (16)0.0025 (16)
C410.0428 (19)0.055 (2)0.0426 (19)0.0033 (16)0.0087 (15)0.0023 (17)
C420.059 (3)0.068 (3)0.080 (3)0.007 (2)0.002 (2)0.019 (2)
C430.051 (3)0.100 (4)0.111 (4)0.012 (3)0.015 (3)0.040 (3)
C440.049 (2)0.083 (3)0.084 (3)0.018 (2)0.003 (2)0.015 (3)
C450.058 (2)0.064 (3)0.069 (3)0.011 (2)0.012 (2)0.012 (2)
C460.051 (2)0.063 (2)0.057 (2)0.0020 (19)0.0060 (19)0.006 (2)
C510.116 (4)0.094 (4)0.073 (3)0.030 (3)0.025 (3)0.044 (3)
C52A0.103 (5)0.113 (5)0.070 (4)0.016 (4)0.001 (4)0.002 (3)
C52B0.059 (13)0.058 (13)0.048 (13)0.000 (8)0.008 (8)0.006 (8)
C610.125 (5)0.145 (6)0.096 (5)0.027 (5)0.055 (4)0.007 (4)
C620.130 (5)0.081 (4)0.137 (6)0.001 (4)0.006 (4)0.044 (4)
Geometric parameters (Å, º) top
Cu2—Cu12.6490 (6)C14—C131.361 (7)
Cu1—O11.963 (3)C14—H140.93
Cu1—O21.988 (3)C13—C121.386 (6)
Cu1—O31.975 (3)C13—H130.93
Cu1—O41.966 (3)C12—H120.93
Cu1—O52.135 (2)O7—C301.260 (4)
Cu2—O61.979 (3)O2—C301.266 (4)
Cu2—O71.946 (3)C30—C311.493 (5)
Cu2—O81.973 (3)C31—C321.376 (5)
Cu2—O91.950 (3)C31—C361.384 (5)
Cu2—O10A2.169 (4)C36—C351.379 (6)
Cu2—O10B2.17 (2)C36—H360.93
C61—S2A1.788 (6)C35—C341.369 (7)
C61—H61A0.96C35—H350.93
C61—H61B0.96C34—C331.358 (6)
C61—H61C0.96C34—H340.93
C61—H61D0.96C33—C321.386 (6)
C61—H61E0.96C33—H330.93
C61—H61F0.95C32—H320.93
C62—S2A1.764 (6)O6—C401.259 (4)
C62—H62A0.96O1—C401.257 (4)
C62—H62B0.96C40—C411.494 (5)
C62—H62C0.96C41—C421.378 (5)
C62—H62D0.96C41—C461.395 (5)
C62—H62E0.96C46—C451.376 (5)
C62—H62F0.96C46—H460.93
S2B—O10B1.49 (2)C45—C441.355 (6)
O10A—S2A1.494 (4)C45—H450.93
O9—C201.257 (4)C44—C431.381 (6)
O4—C201.253 (4)C44—H440.93
C20—C211.490 (5)C43—C421.371 (6)
C21—C261.385 (6)C43—H430.93
C21—C221.385 (6)C42—H420.93
C26—C251.403 (6)O5—S1B1.474 (5)
C26—H260.93O5—S1A1.492 (3)
C25—C241.379 (8)C51—S1A1.769 (4)
C25—H250.93C51—H51A0.96
C24—C231.344 (7)C51—H51B0.96
C24—H240.93C51—H51C0.96
C23—C221.390 (6)C51—H51D0.96
C23—H230.93C51—H51E0.96
C22—H220.93C51—H51F0.96
O3—C101.259 (4)S1A—C52A1.787 (5)
O8—C101.252 (4)C52A—H52A0.96
C10—C111.499 (5)C52A—H52B0.96
C11—C121.382 (5)C52A—H52C0.96
C11—C161.392 (5)S1B—C52B1.773 (6)
C16—C151.373 (6)C52B—H52D0.96
C16—H160.93C52B—H52E0.96
C15—C141.363 (7)C52B—H52F0.96
C15—H150.93
S2A—C61—H61A109.5C15—C16—C11120.3 (4)
S2A—C61—H61B109.5C15—C16—H16119.9
H61A—C61—H61B109.5C11—C16—H16119.9
S2A—C61—H61C109.5C14—C15—C16120.6 (4)
H61A—C61—H61C109.5C14—C15—H15119.7
H61B—C61—H61C109.5C16—C15—H15119.7
H61D—C61—H61E109.4C13—C14—C15119.9 (4)
H61D—C61—H61F109.6C13—C14—H14120.1
H61E—C61—H61F109.8C15—C14—H14120.1
S2A—C62—H62A109.5C14—C13—C12120.7 (5)
S2A—C62—H62B109.5C14—C13—H13119.7
H62A—C62—H62B109.5C12—C13—H13119.7
S2A—C62—H62C109.5C11—C12—C13119.9 (4)
H62A—C62—H62C109.5C11—C12—H12120.1
H62B—C62—H62C109.5C13—C12—H12120.1
H62D—C62—H62E109.7C30—O7—Cu2124.1 (2)
H62D—C62—H62F109.5C30—O2—Cu1122.3 (2)
H62E—C62—H62F109.7O7—C30—O2125.1 (3)
S2B—O10B—Cu2108.2 (15)O7—C30—C31116.6 (3)
S2A—O10A—Cu2134.9 (3)O2—C30—C31118.4 (3)
O10A—S2A—C62107.2 (3)C32—C31—C36118.8 (4)
O10A—S2A—C61105.5 (3)C32—C31—C30122.3 (3)
C62—S2A—C6199.8 (3)C36—C31—C30118.9 (3)
O7—Cu2—O988.00 (12)C35—C36—C31121.0 (4)
O7—Cu2—O8168.34 (11)C35—C36—H36119.5
O9—Cu2—O891.29 (12)C31—C36—H36119.5
O7—Cu2—O689.12 (12)C34—C35—C36119.0 (4)
O9—Cu2—O6167.45 (11)C34—C35—H35120.5
O8—Cu2—O689.07 (12)C36—C35—H35120.5
O7—Cu2—O10A96.77 (19)C33—C34—C35121.1 (4)
O9—Cu2—O10A88.69 (16)C33—C34—H34119.4
O8—Cu2—O10A94.85 (19)C35—C34—H34119.4
O6—Cu2—O10A103.79 (15)C34—C33—C32119.9 (4)
O7—Cu2—O10B90.3 (17)C34—C33—H33120
O9—Cu2—O10B98.3 (7)C32—C33—H33120
O8—Cu2—O10B101.4 (17)C31—C32—C33120.2 (4)
O6—Cu2—O10B93.9 (7)C31—C32—H32119.9
O7—Cu2—Cu184.07 (8)C33—C32—H32119.9
O9—Cu2—Cu183.62 (8)C40—O6—Cu2122.7 (2)
O8—Cu2—Cu184.28 (8)C40—O1—Cu1123.9 (2)
O6—Cu2—Cu183.94 (8)O1—C40—O6125.1 (3)
O10A—Cu2—Cu1172.23 (13)O1—C40—C41117.3 (3)
O10B—Cu2—Cu1173.9 (16)O6—C40—C41117.5 (3)
O1—Cu1—O4167.54 (11)C42—C41—C46118.3 (4)
O1—Cu1—O388.69 (11)C42—C41—C40121.0 (4)
O4—Cu1—O390.92 (12)C46—C41—C40120.6 (3)
O1—Cu1—O288.65 (12)C45—C46—C41120.3 (4)
O4—Cu1—O289.04 (12)C45—C46—H46119.8
O3—Cu1—O2167.37 (11)C41—C46—H46119.8
O1—Cu1—O598.61 (12)C44—C45—C46120.7 (4)
O4—Cu1—O593.81 (12)C44—C45—H45119.6
O3—Cu1—O596.09 (10)C46—C45—H45119.6
O2—Cu1—O596.52 (10)C45—C44—C43119.6 (4)
O1—Cu1—Cu283.76 (8)C45—C44—H44120.2
O4—Cu1—Cu283.83 (8)C43—C44—H44120.2
O3—Cu1—Cu283.58 (7)C42—C43—C44120.5 (4)
O2—Cu1—Cu283.85 (8)C42—C43—H43119.8
O5—Cu1—Cu2177.61 (9)C44—C43—H43119.8
C20—O9—Cu2123.8 (3)C43—C42—C41120.6 (4)
C20—O4—Cu1122.8 (2)C43—C42—H42119.7
O4—C20—O9125.3 (3)C41—C42—H42119.7
O4—C20—C21117.7 (3)S1B—O5—Cu1134.5 (3)
O9—C20—C21117.0 (3)S1A—O5—Cu1121.62 (16)
C26—C21—C22119.4 (4)S1A—C51—H51A109.5
C26—C21—C20120.3 (4)S1A—C51—H51B109.5
C22—C21—C20120.2 (4)H51A—C51—H51B109.5
C21—C26—C25119.6 (5)S1A—C51—H51C109.5
C21—C26—H26120.2H51A—C51—H51C109.5
C25—C26—H26120.2H51B—C51—H51C109.5
C24—C25—C26119.5 (5)H51D—C51—H51E109.5
C24—C25—H25120.2H51D—C51—H51F109.7
C26—C25—H25120.2H51E—C51—H51F109.3
C23—C24—C25120.8 (5)O5—S1A—C51105.6 (2)
C23—C24—H24119.6O5—S1A—C52A105.5 (3)
C25—C24—H24119.6C51—S1A—C52A98.6 (3)
C24—C23—C22120.7 (5)S1A—C52A—H52A109.5
C24—C23—H23119.7S1A—C52A—H52B109.5
C22—C23—H23119.7H52A—C52A—H52B109.5
C21—C22—C23119.9 (4)S1A—C52A—H52C109.5
C21—C22—H22120H52A—C52A—H52C109.5
C23—C22—H22120H52B—C52A—H52C109.5
C10—O3—Cu1123.1 (2)O5—S1B—C52B107.9 (17)
C10—O8—Cu2122.3 (2)S1B—C52B—H52D109.5
O8—C10—O3126.1 (3)S1B—C52B—H52E109.5
O8—C10—C11116.9 (3)H52D—C52B—H52E109.5
O3—C10—C11117.0 (3)S1B—C52B—H52F109.5
C12—C11—C16118.7 (4)H52D—C52B—H52F109.5
C12—C11—C10121.0 (4)H52E—C52B—H52F109.5
C16—C11—C10120.4 (3)
Cu2—O10A—S2A—C6248.4 (6)C10—C11—C16—C15178.7 (4)
Cu2—O10A—S2A—C6157.3 (6)C11—C16—C15—C140.3 (7)
S2A—O10A—Cu2—O780.2 (6)C16—C15—C14—C130.1 (8)
S2A—O10A—Cu2—O9168.0 (6)C15—C14—C13—C120.2 (8)
S2A—O10A—Cu2—O8100.8 (6)C16—C11—C12—C130.5 (6)
S2A—O10A—Cu2—O610.6 (6)C10—C11—C12—C13178.8 (4)
S2B—O10B—Cu2—O792 (3)C14—C13—C12—C110.1 (7)
S2B—O10B—Cu2—O9180 (3)O9—Cu2—O7—C3075.6 (3)
S2B—O10B—Cu2—O886 (3)O8—Cu2—O7—C3011.1 (8)
S2B—O10B—Cu2—O63 (3)O6—Cu2—O7—C3092.2 (3)
O7—Cu2—Cu1—O184.82 (12)O10A—Cu2—O7—C30164.1 (3)
O9—Cu2—Cu1—O1173.46 (12)O10B—Cu2—O7—C30174.0 (7)
O8—Cu2—Cu1—O194.59 (12)Cu1—Cu2—O7—C308.2 (3)
O6—Cu2—Cu1—O14.92 (11)O1—Cu1—O2—C3081.2 (3)
O7—Cu2—Cu1—O494.18 (12)O4—Cu1—O2—C3086.6 (3)
O9—Cu2—Cu1—O45.53 (12)O3—Cu1—O2—C303.3 (7)
O8—Cu2—Cu1—O486.41 (12)O5—Cu1—O2—C30179.7 (3)
O6—Cu2—Cu1—O4176.08 (12)Cu2—Cu1—O2—C302.7 (3)
O7—Cu2—Cu1—O3174.20 (11)Cu2—O7—C30—O29.0 (5)
O9—Cu2—Cu1—O397.16 (12)Cu2—O7—C30—C31170.9 (2)
O8—Cu2—Cu1—O35.22 (11)Cu1—O2—C30—O72.6 (5)
O6—Cu2—Cu1—O384.45 (11)Cu1—O2—C30—C31177.3 (2)
O7—Cu2—Cu1—O24.48 (12)O7—C30—C31—C32157.8 (4)
O9—Cu2—Cu1—O284.16 (12)O2—C30—C31—C3222.3 (5)
O8—Cu2—Cu1—O2176.10 (12)O7—C30—C31—C3621.5 (5)
O6—Cu2—Cu1—O294.23 (12)O2—C30—C31—C36158.5 (4)
O7—Cu2—O9—C2090.8 (3)C32—C31—C36—C351.0 (6)
O8—Cu2—O9—C2077.6 (3)C30—C31—C36—C35179.7 (4)
O6—Cu2—O9—C2013.9 (7)C31—C36—C35—C341.3 (7)
O10A—Cu2—O9—C20172.4 (3)C36—C35—C34—C330.4 (8)
O10B—Cu2—O9—C20179.3 (17)C35—C34—C33—C320.8 (8)
Cu1—Cu2—O9—C206.5 (3)C36—C31—C32—C330.1 (6)
O1—Cu1—O4—C202.2 (7)C30—C31—C32—C33179.1 (4)
O3—Cu1—O4—C2090.3 (3)C34—C33—C32—C311.0 (7)
O2—Cu1—O4—C2077.1 (3)O7—Cu2—O6—C4076.5 (3)
O5—Cu1—O4—C20173.6 (3)O9—Cu2—O6—C400.2 (7)
Cu2—Cu1—O4—C206.8 (3)O8—Cu2—O6—C4092.0 (3)
Cu1—O4—C20—O94.3 (5)O10A—Cu2—O6—C40173.3 (3)
Cu1—O4—C20—C21176.3 (2)O10B—Cu2—O6—C40166.7 (17)
Cu2—O9—C20—O43.5 (5)Cu1—Cu2—O6—C407.6 (3)
Cu2—O9—C20—C21175.9 (2)O4—Cu1—O1—C408.9 (7)
O4—C20—C21—C26161.5 (4)O3—Cu1—O1—C4079.4 (3)
O9—C20—C21—C2619.0 (5)O2—Cu1—O1—C4088.2 (3)
O4—C20—C21—C2221.9 (5)O5—Cu1—O1—C40175.4 (3)
O9—C20—C21—C22157.6 (4)Cu2—Cu1—O1—C404.3 (3)
C22—C21—C26—C251.0 (7)Cu1—O1—C40—O60.2 (5)
C20—C21—C26—C25177.6 (4)Cu1—O1—C40—C41179.9 (2)
C21—C26—C25—C241.9 (8)Cu2—O6—C40—O17.2 (5)
C26—C25—C24—C232.0 (9)Cu2—O6—C40—C41173.2 (2)
C25—C24—C23—C221.2 (9)O1—C40—C41—C426.0 (6)
C26—C21—C22—C230.2 (7)O6—C40—C41—C42173.6 (4)
C20—C21—C22—C23176.8 (4)O1—C40—C41—C46170.7 (4)
C24—C23—C22—C210.2 (8)O6—C40—C41—C469.6 (5)
O1—Cu1—O3—C1088.3 (3)C42—C41—C46—C451.2 (6)
O4—Cu1—O3—C1079.3 (3)C40—C41—C46—C45178.0 (4)
O2—Cu1—O3—C1010.4 (7)C41—C46—C45—C440.3 (7)
O5—Cu1—O3—C10173.2 (3)C46—C45—C44—C430.3 (8)
Cu2—Cu1—O3—C104.4 (3)C45—C44—C43—C420.2 (9)
O7—Cu2—O8—C105.2 (7)C44—C43—C42—C411.2 (9)
O9—Cu2—O8—C1091.5 (3)C46—C41—C42—C431.7 (7)
O6—Cu2—O8—C1075.9 (3)C40—C41—C42—C43178.5 (5)
O10A—Cu2—O8—C10179.7 (3)O1—Cu1—O5—S1B39.1 (6)
O10B—Cu2—O8—C10169.7 (7)O4—Cu1—O5—S1B140.0 (6)
Cu1—Cu2—O8—C108.1 (3)O3—Cu1—O5—S1B128.7 (6)
Cu2—O8—C10—O37.7 (5)O2—Cu1—O5—S1B50.5 (6)
Cu2—O8—C10—C11171.1 (2)O1—Cu1—O5—S1A98.3 (2)
Cu1—O3—C10—O80.4 (5)O4—Cu1—O5—S1A80.8 (2)
Cu1—O3—C10—C11178.4 (2)O3—Cu1—O5—S1A172.1 (2)
O8—C10—C11—C12167.9 (3)O2—Cu1—O5—S1A8.7 (2)
O3—C10—C11—C1211.0 (5)Cu1—O5—S1A—C51175.9 (3)
O8—C10—C11—C1611.4 (5)Cu1—O5—S1A—C52A80.3 (3)
O3—C10—C11—C16169.7 (3)Cu1—O5—S1B—C52B56.1 (18)
C12—C11—C16—C150.6 (6)
Comparative geometric parameters (Å) for polymorph II and polymorph I top
DistancePolymorph IIPolymorph I
Cu1—Cu22.6490 (6)2.627 (2)
Cu1—O11.963 (3)1.96 (1)
Cu1—O21.988 (3)1.93 (1)
Cu1—O31.975 (3)1.97 (1)
Cu1—O41.966 (3)1.99 (1)
Cu1—O52.135 (2)2.16 (1)
Cu2—O61.979 (3)1.95 (1)
Cu2—O71.946 (3)1.95 (1)
Cu2—O81.973 (3)2.00 (1)
Cu2—O91.950 (3)1.95 (1)
Cu2—O10A2.169 (4)2.17 (1)
Cu2—O10B2.17 (2)
Hydrogen-bonding geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
C51—H51B···O9i0.962.603.471 (6)151
C52A—H52C···C21i0.962.743.687 (8)171
C62—H62D···C22ii0.962.703.505 (8)142
C35—H35···C12ii0.932.873.627 (6)140
C62—H62B···C14iii0.962.883.726 (8)148
C61—H61C···C46iii0.962.853.791 (8)165
Symmetry codes:(i) 1/2 + x, 1/2 – y, 1/2 + z; (ii) 1 1/2 – x, 1/2 + y, 1/2 – z; (iii) 2 - x, 1 – y, – z.
 

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