Tetra­imidazole­bis(trichloro­acetato)copper(II)

Li, L.-M.; Guo, H.-M.; Jian, F.-F.; Zhang, Z.-H.; Zhang, N.

doi:10.1107/S1600536810017459

Tetraimidazolebis(trichloroacetato)copper(II)

L.-M. Li, H.-M. Guo, F.-F. Jian, Z.-H. Zhang and N. Zhang

The title compound, [Cu(C₂Cl₃O₂)₂(C₃H₄N₂)₄], was prepared by the reaction of imidazole and trichloroacetatocopper(II). The Cu^II atom adopts a distorted octahedral coordination geometry, binding the N atoms of four imidazole ligands and the carboxylate O atoms of two trichloroacetate anions. The molecular structure and packing are stabilized by N—H

O hydrogen-bonding interactions. Close intermolecular Cl

Cl contacts [3.498 (3) Å] are also found in the structure.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536810017459/sj2779sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536810017459/sj2779Isup2.hkl Contains datablock I

CCDC reference: 781229

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.055
wR factor = 0.168
Data-to-parameter ratio = 18.4

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cu1    --  O3      ..      11.76 su

Alert level C
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C6
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C15
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          8
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         33
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         72

Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.       0.10
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg.
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
   1 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Comment top

Metal-organic framework coordination polymers have attracted tremendous attention because of their molecular topologies and their potentially useful ion exchange, adsorption, catalytic and magnetic properties (Chen et al., 2001; Fang et al., 2005 ). In order to search for new complexes of this type, we synthesized the title compound and report its crystal structure here.

The title structure contains one copper(II) cation, four imidazole ligands and two trichloroacetate anions. The coordination sphere of the copper(II) ion is best described as a slightly distorted octahedron. The Cu—N bond lengths are in agreement with those reported recently (Moncol et al., 2007). The crystal packing is stabilized by C—H···O and N—H···O hydrogen interaction (Table 1).

Related literature top

For background to work on metal-organic frameworks, see: Chen et al. (2001); Fang et al. (2005). For a related structure, see: Moncol et al. (2007).

Experimental top

The title compound was obtained by adding imidazole(4 mmol) dropwise to a solution of copper(II) trichloroacetate acid (1 mmol) in ethanol (30 ml) with stirring for 1 hour at room temperature. A blue solution formed and after a few days rod-like crystals precipitated.

Structure description top

For background to work on metal-organic frameworks, see: Chen et al. (2001); Fang et al. (2005). For a related structure, see: Moncol et al. (2007).

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

	Fig. 1. The structure of the title compound showing 30% probability displacement ellipsoids and the atom-numbering scheme.
	Fig. 2. Crystal packing of the title compound viewed down the c axis.

Tetraimidazolebis(trichloroacetato)copper(II) top

Crystal data top

[Cu(C₂Cl₃O₂)₂(C₃H₄N₂)₄]	Z = 2
M_r = 660.61	F(000) = 662
Triclinic, P1	D_x = 1.694 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.054 (2) Å	Cell parameters from 2238 reflections
b = 10.539 (2) Å	θ = 2.1–26.3°
c = 12.959 (3) Å	µ = 1.50 mm⁻¹
α = 108.12 (3)°	T = 293 K
β = 92.93 (3)°	Rod, blue
γ = 95.18 (3)°	0.22 × 0.20 × 0.18 mm
V = 1295.2 (4) Å³

Data collection top

Bruker SMART CCD area-detector diffractometer	5048 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.053
Graphite monochromator	θ_max = 27.5°, θ_min = 3.0°
φ and ω scans	h = −13→10
12377 measured reflections	k = −13→13
5823 independent reflections	l = −16→16

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) = 0.168	H-atom parameters constrained
S = 1.05	w = 1/[σ²(F_o²) + (0.1013P)² + 0.8989P] where P = (F_o² + 2F_c²)/3
5823 reflections	(Δ/σ)_max < 0.001
316 parameters	Δρ_max = 1.43 e Å⁻³
0 restraints	Δρ_min = −0.86 e Å⁻³

Crystal data top

[Cu(C₂Cl₃O₂)₂(C₃H₄N₂)₄]	γ = 95.18 (3)°
M_r = 660.61	V = 1295.2 (4) Å³
Triclinic, P1	Z = 2
a = 10.054 (2) Å	Mo Kα radiation
b = 10.539 (2) Å	µ = 1.50 mm⁻¹
c = 12.959 (3) Å	T = 293 K
α = 108.12 (3)°	0.22 × 0.20 × 0.18 mm
β = 92.93 (3)°

Data collection top

Bruker SMART CCD area-detector diffractometer	5048 reflections with I > 2σ(I)
12377 measured reflections	R_int = 0.053
5823 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.055	0 restraints
wR(F²) = 0.168	H-atom parameters constrained
S = 1.05	Δρ_max = 1.43 e Å⁻³
5823 reflections	Δρ_min = −0.86 e Å⁻³
316 parameters

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

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	U_iso*/U_eq
Cu1	0.26177 (3)	0.25376 (3)	0.24476 (3)	0.02655 (14)
Cl1	0.41741 (11)	−0.13876 (10)	0.38566 (9)	0.0542 (3)
Cl4	−0.12008 (10)	0.61045 (11)	0.09196 (10)	0.0593 (3)
Cl6	0.14287 (9)	0.67968 (9)	0.19926 (13)	0.0687 (4)
Cl2	0.44972 (12)	−0.16467 (11)	0.16082 (9)	0.0619 (3)
Cl3	0.67814 (10)	−0.15040 (9)	0.30617 (13)	0.0744 (4)
Cl5	−0.08098 (15)	0.63279 (11)	0.31833 (10)	0.0716 (4)
N7	0.2999 (2)	0.3951 (2)	0.3900 (2)	0.0290 (5)
N3	0.2209 (2)	0.1099 (2)	0.1006 (2)	0.0296 (5)
N1	0.1157 (2)	0.1667 (2)	0.3089 (2)	0.0294 (5)
O1	0.6441 (2)	0.1316 (2)	0.3576 (2)	0.0412 (6)
O3	0.1177 (2)	0.4023 (2)	0.1870 (2)	0.0390 (5)
C16	0.0052 (3)	0.4292 (3)	0.1668 (2)	0.0271 (6)
N5	0.4180 (2)	0.3358 (2)	0.1859 (2)	0.0269 (5)
C14	0.5229 (3)	−0.0894 (3)	0.2966 (3)	0.0349 (7)
N8	0.3302 (3)	0.5850 (3)	0.5243 (2)	0.0424 (7)
H8A	0.3349	0.6695	0.5591	0.051*
C15	−0.0107 (3)	0.5819 (3)	0.1915 (3)	0.0357 (7)
C4	0.1621 (3)	−0.0146 (3)	0.0788 (3)	0.0377 (7)
H4A	0.1307	−0.0507	0.1311	0.045*
C3	−0.0074 (3)	0.1991 (3)	0.3191 (3)	0.0335 (6)
H3A	−0.0390	0.2708	0.3018	0.040*
N6	0.6185 (2)	0.3773 (3)	0.1383 (2)	0.0337 (6)
H6A	0.7006	0.3686	0.1245	0.040*
O2	0.4247 (2)	0.1096 (2)	0.3115 (2)	0.0460 (6)
C12	0.2979 (4)	0.5269 (3)	0.4173 (3)	0.0394 (7)
H12A	0.2769	0.5727	0.3689	0.047*
N2	−0.0805 (3)	0.1150 (3)	0.3579 (2)	0.0376 (6)
H2A	−0.1633	0.1184	0.3713	0.045*
C13	0.5316 (3)	0.0686 (3)	0.3258 (3)	0.0294 (6)
C9	0.5368 (3)	0.2938 (3)	0.1716 (3)	0.0313 (6)
H9A	0.5608	0.2159	0.1833	0.038*
C1	0.1205 (3)	0.0559 (3)	0.3430 (3)	0.0399 (7)
H1A	0.1957	0.0112	0.3454	0.048*
N4	0.1536 (3)	−0.0808 (3)	−0.0272 (3)	0.0433 (7)
H4B	0.1195	−0.1626	−0.0581	0.052*
C8	0.5480 (3)	0.4792 (3)	0.1302 (3)	0.0424 (8)
H8B	0.5789	0.5522	0.1086	0.051*
C2	−0.0014 (3)	0.0224 (4)	0.3726 (3)	0.0438 (8)
H2B	−0.0262	−0.0491	0.3978	0.053*
C7	0.4245 (3)	0.4526 (3)	0.1596 (3)	0.0381 (7)
H7A	0.3546	0.5052	0.1618	0.046*
C11	0.3542 (4)	0.4870 (4)	0.5681 (3)	0.0456 (8)
H11A	0.3785	0.4980	0.6409	0.055*
C6	0.2081 (5)	0.0029 (5)	−0.0779 (3)	0.0653 (13)
H6B	0.2160	−0.0161	−0.1523	0.078*
C5	0.2490 (5)	0.1207 (4)	0.0017 (3)	0.0543 (10)
H5A	0.2902	0.1974	−0.0095	0.065*
C10	0.3354 (4)	0.3696 (3)	0.4845 (3)	0.0405 (7)
H10A	0.3452	0.2852	0.4904	0.049*
O4	−0.1012 (2)	0.3534 (2)	0.1345 (2)	0.0390 (6)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.0222 (2)	0.0225 (2)	0.0301 (2)	−0.00600 (13)	0.00312 (13)	0.00353 (15)
Cl1	0.0542 (6)	0.0461 (5)	0.0682 (6)	−0.0106 (4)	0.0040 (4)	0.0314 (4)
Cl4	0.0390 (5)	0.0648 (6)	0.0921 (8)	0.0136 (4)	−0.0025 (5)	0.0498 (6)
Cl6	0.0311 (5)	0.0322 (5)	0.1425 (12)	−0.0079 (3)	−0.0069 (5)	0.0329 (5)
Cl2	0.0673 (7)	0.0517 (6)	0.0537 (6)	−0.0014 (5)	0.0007 (5)	0.0010 (4)
Cl3	0.0299 (5)	0.0347 (5)	0.1577 (13)	0.0097 (4)	−0.0054 (6)	0.0295 (6)
Cl5	0.0955 (9)	0.0523 (6)	0.0649 (7)	0.0291 (6)	0.0273 (6)	0.0068 (5)
N7	0.0274 (12)	0.0239 (12)	0.0307 (12)	−0.0021 (9)	0.0016 (9)	0.0032 (9)
N3	0.0265 (12)	0.0227 (12)	0.0352 (13)	−0.0011 (9)	0.0000 (9)	0.0045 (9)
N1	0.0220 (12)	0.0265 (12)	0.0366 (13)	−0.0031 (9)	0.0016 (9)	0.0072 (10)
O1	0.0255 (11)	0.0243 (11)	0.0680 (16)	−0.0004 (8)	0.0045 (10)	0.0072 (10)
O3	0.0243 (11)	0.0312 (11)	0.0648 (16)	0.0079 (9)	−0.0020 (10)	0.0193 (10)
C16	0.0235 (13)	0.0207 (13)	0.0377 (15)	0.0043 (10)	0.0042 (10)	0.0096 (10)
N5	0.0215 (11)	0.0241 (11)	0.0319 (12)	−0.0026 (9)	0.0001 (9)	0.0059 (9)
C14	0.0225 (14)	0.0250 (14)	0.056 (2)	0.0005 (11)	−0.0017 (12)	0.0128 (13)
N8	0.0403 (16)	0.0304 (14)	0.0435 (16)	−0.0018 (11)	0.0021 (12)	−0.0050 (12)
C15	0.0238 (14)	0.0259 (14)	0.058 (2)	0.0039 (11)	0.0032 (13)	0.0142 (13)
C4	0.0408 (18)	0.0237 (14)	0.0433 (18)	−0.0025 (12)	0.0015 (13)	0.0049 (12)
C3	0.0240 (14)	0.0353 (16)	0.0424 (17)	0.0007 (11)	0.0042 (11)	0.0144 (13)
N6	0.0193 (12)	0.0384 (14)	0.0436 (15)	0.0014 (10)	0.0066 (10)	0.0132 (11)
O2	0.0285 (12)	0.0370 (13)	0.0778 (19)	0.0111 (10)	0.0030 (11)	0.0239 (12)
C12	0.0413 (18)	0.0271 (15)	0.0458 (19)	0.0002 (13)	−0.0012 (14)	0.0075 (13)
N2	0.0210 (12)	0.0474 (16)	0.0459 (15)	−0.0026 (11)	0.0043 (10)	0.0184 (12)
C13	0.0260 (14)	0.0209 (13)	0.0437 (16)	0.0048 (10)	0.0085 (11)	0.0121 (11)
C9	0.0257 (14)	0.0303 (14)	0.0398 (16)	0.0050 (11)	0.0042 (11)	0.0132 (12)
C1	0.0252 (15)	0.0426 (18)	0.059 (2)	0.0046 (13)	0.0035 (13)	0.0259 (15)
N4	0.0420 (16)	0.0270 (14)	0.0465 (17)	−0.0031 (11)	−0.0039 (12)	−0.0062 (12)
C8	0.0301 (16)	0.0394 (18)	0.067 (2)	0.0030 (13)	0.0102 (15)	0.0290 (16)
C2	0.0341 (18)	0.049 (2)	0.056 (2)	−0.0062 (14)	0.0003 (14)	0.0309 (17)
C7	0.0255 (15)	0.0341 (16)	0.062 (2)	0.0053 (12)	0.0068 (13)	0.0243 (15)
C11	0.049 (2)	0.048 (2)	0.0307 (16)	−0.0056 (16)	0.0007 (13)	0.0033 (14)
C6	0.087 (3)	0.059 (3)	0.0338 (19)	−0.020 (2)	0.0015 (19)	−0.0010 (18)
C5	0.073 (3)	0.047 (2)	0.0355 (18)	−0.0206 (19)	−0.0033 (17)	0.0105 (15)
C10	0.048 (2)	0.0372 (17)	0.0346 (16)	0.0008 (14)	0.0011 (13)	0.0101 (13)
O4	0.0229 (10)	0.0261 (11)	0.0637 (16)	−0.0024 (8)	−0.0011 (9)	0.0102 (10)

Geometric parameters (Å, º) top

Cu1—N7	1.997 (2)	N8—H8A	0.8600
Cu1—N3	2.001 (2)	C4—N4	1.327 (4)
Cu1—N1	2.011 (3)	C4—H4A	0.9300
Cu1—N5	2.022 (3)	C3—N2	1.333 (4)
Cu1—O3	2.479 (2)	C3—H3A	0.9300
Cu1—O2	2.618 (2)	N6—C9	1.333 (4)
Cl1—C14	1.768 (4)	N6—C8	1.367 (4)
Cl4—C15	1.767 (4)	N6—H6A	0.8600
Cl6—C15	1.757 (3)	O2—C13	1.220 (4)
Cl2—C14	1.778 (4)	C12—H12A	0.9300
Cl3—C14	1.754 (3)	N2—C2	1.364 (5)
Cl5—C15	1.768 (4)	N2—H2A	0.8600
N7—C12	1.325 (4)	C9—H9A	0.9300
N7—C10	1.370 (4)	C1—C2	1.353 (5)
N3—C4	1.328 (4)	C1—H1A	0.9300
N3—C5	1.362 (5)	N4—C6	1.350 (6)
N1—C3	1.316 (4)	N4—H4B	0.8600
N1—C1	1.375 (4)	C8—C7	1.348 (5)
O1—C13	1.240 (4)	C8—H8B	0.9300
O3—C16	1.226 (4)	C2—H2B	0.9300
C16—O4	1.245 (4)	C7—H7A	0.9300
C16—C15	1.565 (4)	C11—C10	1.358 (5)
N5—C9	1.312 (4)	C11—H11A	0.9300
N5—C7	1.372 (4)	C6—C5	1.357 (5)
C14—C13	1.582 (4)	C6—H6B	0.9300
N8—C12	1.339 (5)	C5—H5A	0.9300
N8—C11	1.358 (5)	C10—H10A	0.9300

N7—Cu1—N3	178.78 (10)	N3—C4—H4A	124.3
N7—Cu1—N1	87.99 (10)	N1—C3—N2	110.6 (3)
N3—Cu1—N1	90.80 (11)	N1—C3—H3A	124.7
N7—Cu1—N5	91.08 (10)	N2—C3—H3A	124.7
N3—Cu1—N5	90.11 (10)	C9—N6—C8	107.4 (3)
N1—Cu1—N5	175.95 (10)	C9—N6—H6A	126.3
N7—Cu1—O3	88.90 (10)	C8—N6—H6A	126.3
N3—Cu1—O3	91.37 (9)	N7—C12—N8	110.6 (3)
N1—Cu1—O3	95.17 (9)	N7—C12—H12A	124.7
N5—Cu1—O3	88.70 (9)	N8—C12—H12A	124.7
N7—Cu1—O2	88.42 (10)	C3—N2—C2	108.2 (3)
N3—Cu1—O2	91.36 (10)	C3—N2—H2A	125.9
N1—Cu1—O2	87.03 (9)	C2—N2—H2A	125.9
N5—Cu1—O2	89.06 (9)	O2—C13—O1	129.8 (3)
O3—Cu1—O2	176.47 (7)	O2—C13—C14	113.8 (3)
C12—N7—C10	105.8 (3)	O1—C13—C14	116.3 (2)
C12—N7—Cu1	130.0 (2)	N5—C9—N6	111.3 (3)
C10—N7—Cu1	124.2 (2)	N5—C9—H9A	124.4
C4—N3—C5	104.8 (3)	N6—C9—H9A	124.4
C4—N3—Cu1	129.0 (2)	C2—C1—N1	109.2 (3)
C5—N3—Cu1	126.2 (2)	C2—C1—H1A	125.4
C3—N1—C1	106.1 (3)	N1—C1—H1A	125.4
C3—N1—Cu1	126.4 (2)	C4—N4—C6	107.9 (3)
C1—N1—Cu1	127.3 (2)	C4—N4—H4B	126.0
O3—C16—O4	129.6 (3)	C6—N4—H4B	126.0
O3—C16—C15	116.0 (3)	C7—C8—N6	106.1 (3)
O4—C16—C15	114.3 (2)	C7—C8—H8B	126.9
C9—N5—C7	105.8 (3)	N6—C8—H8B	126.9
C9—N5—Cu1	127.4 (2)	C1—C2—N2	105.9 (3)
C7—N5—Cu1	126.8 (2)	C1—C2—H2B	127.0
C13—C14—Cl3	114.2 (2)	N2—C2—H2B	127.0
C13—C14—Cl1	108.4 (2)	C8—C7—N5	109.4 (3)
Cl3—C14—Cl1	108.81 (19)	C8—C7—H7A	125.3
C13—C14—Cl2	108.8 (2)	N5—C7—H7A	125.3
Cl3—C14—Cl2	107.99 (19)	C10—C11—N8	106.2 (3)
Cl1—C14—Cl2	108.56 (17)	C10—C11—H11A	126.9
C12—N8—C11	108.0 (3)	N8—C11—H11A	126.9
C12—N8—H8A	126.0	N4—C6—C5	105.9 (4)
C11—N8—H8A	126.0	N4—C6—H6B	127.0
C16—C15—Cl6	112.6 (2)	C5—C6—H6B	127.0
C16—C15—Cl4	111.9 (2)	C6—C5—N3	110.0 (4)
Cl6—C15—Cl4	107.7 (2)	C6—C5—H5A	125.0
C16—C15—Cl5	106.0 (2)	N3—C5—H5A	125.0
Cl6—C15—Cl5	109.80 (19)	C11—C10—N7	109.4 (3)
Cl4—C15—Cl5	108.70 (17)	C11—C10—H10A	125.3
N4—C4—N3	111.3 (3)	N7—C10—H10A	125.3
N4—C4—H4A	124.3

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N8—H8A···O1ⁱ	0.86	2.03	2.885 (3)	177
N6—H6A···O4ⁱⁱ	0.86	2.02	2.854 (3)	164
N2—H2A···O1ⁱⁱⁱ	0.86	1.96	2.790 (3)	162
N4—H4B···O4^iv	0.86	1.93	2.764 (3)	162

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x+1, y, z; (iii) x−1, y, z; (iv) −x, −y, −z.

Experimental details

Crystal data
Chemical formula	[Cu(C₂Cl₃O₂)₂(C₃H₄N₂)₄]
M_r	660.61
Crystal system, space group	Triclinic, P1
Temperature (K)	293
a, b, c (Å)	10.054 (2), 10.539 (2), 12.959 (3)
α, β, γ (°)	108.12 (3), 92.93 (3), 95.18 (3)
V (Å³)	1295.2 (4)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	1.50
Crystal size (mm)	0.22 × 0.20 × 0.18

Data collection
Diffractometer	Bruker SMART CCD area-detector
Absorption correction	–
No. of measured, independent and observed [I > 2σ(I)] reflections	12377, 5823, 5048
R_int	0.053
(sin θ/λ)_max (Å⁻¹)	0.649

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.055, 0.168, 1.05
No. of reflections	5823
No. of parameters	316
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.43, −0.86

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top

Cu1—N7	1.997 (2)	Cu1—N5	2.022 (3)
Cu1—N3	2.001 (2)	Cu1—O3	2.479 (2)
Cu1—N1	2.011 (3)	Cu1—O2	2.618 (2)