catena-Poly[[chloridocadmium(II)]bis­{μ-1-[(2-ethyl-1H-imidazol-1-yl)meth­yl]-1H-benzotriazole}[chloridocadmium(II)]di-μ-chlorido]

Wang, X.; Shi, X.-J.; Yang, H.-X.; Feng, H.; Liu, P.

doi:10.1107/S1600536811019908

metal-organic compounds

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ISSN: 2056-9890

Volume 67| Part 7| July 2011| Page m846

doi:10.1107/S1600536811019908

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catena-Poly[[chloridocadmium(II)]bis{μ-1-[(2-ethyl-1H-imidazol-1-yl)methyl]-1H-benzotriazole}[chloridocadmium(II)]di-μ-chlorido]

Xia Wang,^a ^* Xian-Ju Shi,^b Huai-Xia Yang,^a Hu Feng ^a and Pan Liu ^a

^aPharmacy College, Henan University of Traditional Chinese Medicine, Zhengzhou 450008, People's Republic of China, and ^bDepartment of Petroleum & Chemical Engineering, Puyang Vocational and Technical College, Puyang 457000, People's Republic of China
^*Correspondence e-mail: wangxiawx83@yahoo.com.cn

(Received 12 May 2011; accepted 25 May 2011; online 4 June 2011)

In the polymeric title complex, [CdCl₂(C₁₂H₁₃N₅)]_n, the Cd^II atom is five-coordinated by two N atoms from two bridging 1-[(2-ethyl-1H-imidazol-1-yl)methyl]-1H-benzotriazole (bmei) ligands, two bridging Cl atoms and one terminal Cl atom in a distorted trigonal–bipyramidal geometry. The Cd^II atoms are connected alternately by the Cl atoms and bmei ligands, leading to a zigzag chain extending parallel to [011]. π–π interactions, with a centroid–centroid distance of 3.3016 (3) Å, help to stabilize the crystal packing.

Related literature

For similar compounds with symmetric or asymmetric N-heterocyclic ligands, see: Li et al. (2011 ); Hu et al. (2009 ); Meng et al. (2009 ); Huang et al. (2006 ).

Experimental

Crystal data

[CdCl₂(C₁₂H₁₃N₅)]
M_r = 410.57
Triclinic, $[P \overline 1]$
a = 7.6055 (6) Å
b = 9.7027 (11) Å
c = 10.3144 (10) Å
α = 74.431 (9)°
β = 81.609 (7)°
γ = 87.720 (8)°
V = 725.36 (12) Å³
Z = 2
Mo Kα radiation
μ = 1.87 mm⁻¹
T = 293 K
0.20 × 0.20 × 0.18 mm

Data collection

Oxford Diffraction Xcalibur Eos Gemini diffractometer
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010) $[Oxford Diffraction (2010). CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.]$ T_min = 0.993, T_max = 1.000
6082 measured reflections
2963 independent reflections
2534 reflections with I > 2σ(I)
R_int = 0.027

Refinement

R[F² > 2σ(F²)] = 0.035
wR(F²) = 0.069
S = 1.02
2963 reflections
182 parameters
H-atom parameters constrained
Δρ_max = 0.47 e Å⁻³
Δρ_min = −0.50 e Å⁻³

Data collection: CrysAlis PRO (Oxford Diffraction, 2010) $[Oxford Diffraction (2010). CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.]$ ; cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: OLEX2 (Dolomanov et al., 2009 ); software used to prepare material for publication: publCIF (Westrip, 2010).

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811019908/wm2490sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536811019908/wm2490Isup2.hkl

checkCIF report

Comment top

In coordination and supramolecular chemistry many symmetric imidazole and benzotriazole ligands have been applied (Li et al., 2011; Hu et al., 2009). However, studies involving asymmetric imidazole and benzotriazole ligands are rather rare (Meng et al., 2009; Huang et al., 2006). We were thus engaged in the synthesis of asymmetric N-heterocyclic ligands and synthesized the compound 1-[(1H-benzotriazol-1-yl)methyl]-1H-1,3-(2-ethyl-imidazol) (bmei). In this work, we selected this compound as a ligand for generation of the new complex [Cd(C₁₂H₁₃N₅)Cl₂]_n, (I), that is reported here.

In the complex (I) the Cd^II atom is five-coordinated by two N atoms from two bridging bmei ligands, two bridging Cl atoms and one terminal Cl atom in a distorted trigonal-bipyramidal geometry (Fig. 1). The two Cd^II ions are connected by a pair of bridging Cl atoms, yielding a centrosymmetric Cd₂Cl₂ binuclear unit with a Cd···Cd distance of 3.9657 (6) Å. The dimers are further linked by bmei ligands to give a zigzag chain extending parallel to [011] (Fig. 2). The distance between two Cd atoms bridged by the bmei ligand is 9.0727 (12) Å. In addition, the benzotriazole rings between adjacent chains are stacked in a face-to-face orientation with a centroid—centroid distance of 3.3016 (3) Å, so the crystal structure involves also π—π interactions.

Related literature top

For similar compounds with symmetric or asymmetric N-heterocyclic ligands, see: Li et al. (2011); Hu et al. (2009); Meng et al. (2009); Huang et al. (2006).

Experimental top

The ligand 1-[(1H-benzotriazol-1-yl)methyl]-1H-1,3-(2-ethyl-imidazol) (0.04 mmol, 0.0096 g) in methanol (6 ml) was added dropwise to a methanol solution (5 ml) of CdCl₂ (0.04 mmol, 0.0074 g) in methanol. The resulting solution was allowed to stand at room temperature. After one week good quality colourless crystals were obtained and dried in air.

Computing details top

Data collection: CrysAlis PRO (Oxford Diffraction, 2010); cell refinement: CrysAlis PRO (Oxford Diffraction, 2010); data reduction: CrysAlis PRO (Oxford Diffraction, 2010); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top

	Fig. 1. A fragment of the title complex, showing the coordination of the Cd^II atom with atom labelling of the non-H atoms and with 30% probability ellipsolids. [Symmetry codes: (i) -x + 1,-y + 1,-z + 1; (ii) -x + 1, -y + 2, -z.]
	Fig. 2. View of the zigzag chain structure of the title complex.

catena-Poly[[chloridocadmium(II)]bis{µ-1-[(2-ethyl-1H- imidazol-1-yl)methyl]-1H-benzotriazole}[chloridocadmium(II)]di- µ-chlorido] top

Crystal data top

[CdCl₂(C₁₂H₁₃N₅)]	Z = 2
M_r = 410.57	F(000) = 404
Triclinic, P1	D_x = 1.880 Mg m⁻³
a = 7.6055 (6) Å	Mo Kα radiation, λ = 0.7107 Å
b = 9.7027 (11) Å	Cell parameters from 2806 reflections
c = 10.3144 (10) Å	θ = 3.2–26.3°
α = 74.431 (9)°	µ = 1.87 mm⁻¹
β = 81.609 (7)°	T = 293 K
γ = 87.720 (8)°	Prismatic, colorless
V = 725.36 (12) Å³	0.20 × 0.20 × 0.18 mm

Data collection top

Oxford Diffraction Xcalibur Eos Gemini diffractometer	2963 independent reflections
Radiation source: Enhance (Mo) X-ray Source	2534 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.027
Detector resolution: 16.2312 pixels mm^-1	θ_max = 26.3°, θ_min = 3.2°
ω scans	h = −9→9
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	k = −12→11
T_min = 0.993, T_max = 1.000	l = −12→11
6082 measured reflections

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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.069	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.0217P)²] where P = (F_o² + 2F_c²)/3
2963 reflections	(Δ/σ)_max = 0.001
182 parameters	Δρ_max = 0.47 e Å⁻³
0 restraints	Δρ_min = −0.50 e Å⁻³

Crystal data top

[CdCl₂(C₁₂H₁₃N₅)]	γ = 87.720 (8)°
M_r = 410.57	V = 725.36 (12) Å³
Triclinic, P1	Z = 2
a = 7.6055 (6) Å	Mo Kα radiation
b = 9.7027 (11) Å	µ = 1.87 mm⁻¹
c = 10.3144 (10) Å	T = 293 K
α = 74.431 (9)°	0.20 × 0.20 × 0.18 mm
β = 81.609 (7)°

Data collection top

Oxford Diffraction Xcalibur Eos Gemini diffractometer	2963 independent reflections
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	2534 reflections with I > 2σ(I)
T_min = 0.993, T_max = 1.000	R_int = 0.027
6082 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.035	0 restraints
wR(F²) = 0.069	H-atom parameters constrained
S = 1.02	Δρ_max = 0.47 e Å⁻³
2963 reflections	Δρ_min = −0.50 e Å⁻³
182 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. 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
Cd1	0.37119 (4)	0.60250 (3)	0.34830 (3)	0.02594 (10)
Cl1	0.10727 (13)	0.49171 (10)	0.30891 (11)	0.0366 (3)
Cl2	0.41293 (13)	0.62093 (9)	0.58398 (10)	0.0321 (2)
N1	0.2477 (4)	0.8391 (3)	0.3168 (3)	0.0266 (7)
N2	0.3564 (4)	0.9476 (3)	0.2763 (3)	0.0270 (7)
N3	0.2578 (4)	1.0677 (3)	0.2711 (3)	0.0240 (7)
N4	0.3531 (4)	1.2614 (3)	0.0745 (3)	0.0268 (7)
N5	0.4535 (4)	1.3280 (3)	−0.1440 (3)	0.0302 (8)
C1	0.0746 (5)	0.8865 (4)	0.3398 (4)	0.0241 (8)
C2	0.0805 (5)	1.0354 (4)	0.3106 (4)	0.0223 (8)
C3	−0.0701 (5)	1.1177 (4)	0.3322 (4)	0.0267 (8)
H3	−0.0656	1.2167	0.3151	0.032*
C4	−0.2255 (5)	1.0418 (4)	0.3806 (4)	0.0303 (9)
H4	−0.3299	1.0915	0.3969	0.036*
C5	−0.2333 (5)	0.8923 (4)	0.4064 (4)	0.0322 (9)
H5	−0.3426	0.8466	0.4374	0.039*
C6	−0.0851 (5)	0.8122 (4)	0.3874 (4)	0.0281 (9)
H6	−0.0904	0.7132	0.4052	0.034*
C7	0.3445 (5)	1.2069 (4)	0.2205 (4)	0.0294 (9)
H7B	0.2797	1.2742	0.2643	0.035*
H7A	0.4640	1.1987	0.2442	0.035*
C8	0.2094 (5)	1.3085 (4)	0.0082 (4)	0.0345 (10)
H8	0.0919	1.3119	0.0479	0.041*
C9	0.2719 (5)	1.3492 (4)	−0.1261 (4)	0.0382 (10)
H9	0.2035	1.3856	−0.1954	0.046*
C10	0.4998 (5)	1.2744 (4)	−0.0210 (4)	0.0266 (8)
C11	0.6844 (5)	1.2391 (4)	0.0090 (4)	0.0365 (10)
H11B	0.7009	1.2715	0.0876	0.044*
H11A	0.7665	1.2922	−0.0674	0.044*
C12	0.7329 (6)	1.0793 (4)	0.0370 (4)	0.0457 (11)
H12A	0.7140	1.0451	−0.0389	0.069*
H12B	0.6593	1.0264	0.1173	0.069*
H12C	0.8555	1.0668	0.0502	0.069*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.02975 (16)	0.02168 (16)	0.02519 (18)	0.00200 (11)	−0.00631 (12)	−0.00314 (12)
Cl1	0.0331 (5)	0.0287 (5)	0.0511 (7)	−0.0001 (4)	−0.0110 (5)	−0.0133 (5)
Cl2	0.0412 (6)	0.0275 (5)	0.0290 (6)	0.0108 (4)	−0.0100 (4)	−0.0087 (4)
N1	0.0333 (18)	0.0213 (16)	0.0227 (19)	0.0029 (14)	−0.0050 (14)	−0.0014 (13)
N2	0.0319 (18)	0.0236 (16)	0.0238 (19)	0.0048 (14)	−0.0044 (14)	−0.0038 (13)
N3	0.0314 (18)	0.0182 (15)	0.0197 (18)	0.0015 (13)	−0.0017 (14)	−0.0017 (13)
N4	0.0287 (17)	0.0235 (16)	0.0251 (19)	0.0018 (13)	−0.0074 (14)	0.0005 (13)
N5	0.0283 (18)	0.0332 (18)	0.0240 (19)	0.0025 (14)	−0.0036 (14)	0.0009 (14)
C1	0.031 (2)	0.0235 (19)	0.017 (2)	0.0042 (16)	−0.0018 (16)	−0.0045 (15)
C2	0.0267 (19)	0.0219 (19)	0.017 (2)	0.0004 (15)	−0.0028 (15)	−0.0036 (15)
C3	0.037 (2)	0.0228 (19)	0.021 (2)	0.0059 (17)	−0.0074 (17)	−0.0064 (16)
C4	0.027 (2)	0.036 (2)	0.028 (2)	0.0062 (17)	−0.0050 (17)	−0.0095 (18)
C5	0.029 (2)	0.036 (2)	0.029 (2)	−0.0055 (18)	−0.0010 (18)	−0.0051 (18)
C6	0.035 (2)	0.0225 (19)	0.025 (2)	−0.0036 (17)	−0.0068 (17)	−0.0011 (16)
C7	0.040 (2)	0.025 (2)	0.023 (2)	−0.0029 (17)	−0.0034 (18)	−0.0063 (17)
C8	0.027 (2)	0.036 (2)	0.035 (3)	0.0032 (18)	−0.0033 (18)	−0.0013 (19)
C9	0.030 (2)	0.045 (2)	0.032 (3)	0.0039 (19)	−0.0086 (19)	0.004 (2)
C10	0.030 (2)	0.0191 (18)	0.028 (2)	0.0003 (16)	−0.0031 (17)	−0.0019 (16)
C11	0.029 (2)	0.047 (3)	0.029 (2)	−0.0005 (19)	−0.0057 (18)	−0.002 (2)
C12	0.046 (3)	0.056 (3)	0.034 (3)	0.021 (2)	−0.012 (2)	−0.009 (2)

Geometric parameters (Å, º) top

Cd1—Cl1	2.4482 (10)	C3—H3	0.9300
Cd1—Cl2ⁱ	2.6687 (10)	C3—C4	1.374 (5)
Cd1—Cl2	2.5505 (10)	C4—H4	0.9300
Cd1—N1	2.403 (3)	C4—C5	1.405 (5)
Cd1—N5ⁱⁱ	2.272 (3)	C5—H5	0.9300
Cl2—Cd1ⁱ	2.6686 (10)	C5—C6	1.363 (5)
N1—N2	1.303 (4)	C6—H6	0.9300
N1—C1	1.386 (5)	C7—H7B	0.9700
N2—N3	1.353 (4)	C7—H7A	0.9700
N3—C2	1.374 (4)	C8—H8	0.9300
N3—C7	1.457 (4)	C8—C9	1.353 (5)
N4—C7	1.449 (5)	C9—H9	0.9300
N4—C8	1.371 (5)	C10—C11	1.488 (5)
N4—C10	1.362 (5)	C11—H11B	0.9700
N5—Cd1ⁱⁱ	2.272 (3)	C11—H11A	0.9700
N5—C9	1.381 (5)	C11—C12	1.539 (5)
N5—C10	1.329 (5)	C12—H12A	0.9600
C1—C2	1.395 (5)	C12—H12B	0.9600
C1—C6	1.394 (5)	C12—H12C	0.9600
C2—C3	1.396 (5)

Cd1—Cl2—Cd1ⁱ	98.87 (3)	C3—C4—H4	118.6
Cl1—Cd1—Cl2ⁱ	102.49 (3)	C3—C4—C5	122.8 (4)
Cl1—Cd1—Cl2	121.87 (4)	C4—C3—C2	115.1 (3)
Cl2—Cd1—Cl2ⁱ	81.13 (3)	C4—C3—H3	122.5
N1—Cd1—Cl1	95.86 (8)	C4—C5—H5	119.1
N1—Cd1—Cl2	85.51 (8)	C5—C4—H4	118.6
N1—Cd1—Cl2ⁱ	161.13 (8)	C5—C6—C1	116.5 (3)
N1—N2—N3	107.5 (3)	C5—C6—H6	121.7
N1—C1—C2	107.3 (3)	C6—C1—C2	121.3 (3)
N1—C1—C6	131.4 (3)	C6—C5—C4	121.8 (4)
N2—N1—Cd1	118.2 (2)	C6—C5—H5	119.1
N2—N1—C1	110.0 (3)	H7B—C7—H7A	107.9
N2—N3—C2	111.1 (3)	C8—N4—C7	124.7 (3)
N2—N3—C7	119.4 (3)	C8—C9—N5	109.1 (4)
N3—C2—C1	104.2 (3)	C8—C9—H9	125.4
N3—C2—C3	133.2 (3)	C9—N5—Cd1ⁱⁱ	123.7 (3)
N3—C7—H7B	109.2	C9—C8—N4	106.6 (4)
N3—C7—H7A	109.2	C9—C8—H8	126.7
N4—C7—N3	112.0 (3)	C10—N4—C7	127.5 (3)
N4—C7—H7B	109.2	C10—N4—C8	107.9 (3)
N4—C7—H7A	109.2	C10—N5—Cd1ⁱⁱ	129.2 (3)
N4—C8—H8	126.7	C10—N5—C9	106.8 (3)
N4—C10—C11	124.9 (4)	C10—C11—H11B	108.5
N5ⁱⁱ—Cd1—Cl1	106.55 (8)	C10—C11—H11A	108.5
N5ⁱⁱ—Cd1—Cl2ⁱ	88.42 (8)	C10—C11—C12	115.0 (3)
N5ⁱⁱ—Cd1—Cl2	131.58 (8)	C11—C12—H12A	109.5
N5ⁱⁱ—Cd1—N1	90.57 (11)	C11—C12—H12B	109.5
N5—C9—H9	125.4	C11—C12—H12C	109.5
N5—C10—N4	109.5 (3)	H11B—C11—H11A	107.5
N5—C10—C11	125.5 (4)	C12—C11—H11B	108.5
C1—N1—Cd1	131.7 (2)	C12—C11—H11A	108.5
C1—C2—C3	122.5 (3)	H12A—C12—H12B	109.5
C1—C6—H6	121.7	H12A—C12—H12C	109.5
C2—N3—C7	129.5 (3)	H12B—C12—H12C	109.5
C2—C3—H3	122.5

Cd1—N1—N2—N3	−177.7 (2)	N4—C10—C11—C12	81.6 (5)
Cd1—N1—C1—C2	176.9 (2)	N5ⁱⁱ—Cd1—Cl2—Cd1ⁱ	−79.87 (11)
Cd1—N1—C1—C6	−0.9 (6)	N5ⁱⁱ—Cd1—N1—N2	−47.0 (3)
Cd1ⁱⁱ—N5—C9—C8	−174.2 (2)	N5ⁱⁱ—Cd1—N1—C1	136.3 (3)
Cd1ⁱⁱ—N5—C10—N4	173.7 (2)	N5—C10—C11—C12	−100.9 (4)
Cd1ⁱⁱ—N5—C10—C11	−4.0 (5)	C1—N1—N2—N3	−0.3 (4)
Cl1—Cd1—Cl2—Cd1ⁱ	99.25 (4)	C1—C2—C3—C4	−1.8 (5)
Cl1—Cd1—N1—N2	−153.7 (2)	C2—N3—C7—N4	−87.5 (4)
Cl1—Cd1—N1—C1	29.6 (3)	C2—C1—C6—C5	−1.4 (5)
Cl2ⁱ—Cd1—Cl2—Cd1ⁱ	0.000 (2)	C2—C3—C4—C5	−0.1 (6)
Cl2ⁱ—Cd1—N1—N2	39.8 (4)	C3—C4—C5—C6	1.3 (6)
Cl2—Cd1—N1—N2	84.7 (2)	C4—C5—C6—C1	−0.5 (6)
Cl2—Cd1—N1—C1	−92.0 (3)	C6—C1—C2—N3	178.3 (3)
Cl2ⁱ—Cd1—N1—C1	−136.9 (3)	C6—C1—C2—C3	2.7 (6)
N1—Cd1—Cl2—Cd1ⁱ	−166.64 (8)	C7—N3—C2—C1	175.8 (3)
N1—N2—N3—C2	0.5 (4)	C7—N3—C2—C3	−9.3 (6)
N1—N2—N3—C7	−176.2 (3)	C7—N4—C8—C9	−179.5 (3)
N1—C1—C2—N3	0.3 (4)	C7—N4—C10—N5	179.6 (3)
N1—C1—C2—C3	−175.3 (3)	C7—N4—C10—C11	−2.6 (6)
N1—C1—C6—C5	176.1 (4)	C8—N4—C7—N3	70.3 (4)
N2—N1—C1—C2	0.0 (4)	C8—N4—C10—N5	0.1 (4)
N2—N1—C1—C6	−177.7 (4)	C8—N4—C10—C11	177.9 (3)
N2—N3—C2—C1	−0.5 (4)	C9—N5—C10—N4	−0.2 (4)
N2—N3—C2—C3	174.4 (4)	C9—N5—C10—C11	−178.0 (3)
N2—N3—C7—N4	88.6 (4)	C10—N4—C7—N3	−109.1 (4)
N3—C2—C3—C4	−176.0 (4)	C10—N4—C8—C9	0.0 (4)
N4—C8—C9—N5	−0.1 (4)	C10—N5—C9—C8	0.2 (4)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z.

Experimental details

Crystal data
Chemical formula	[CdCl₂(C₁₂H₁₃N₅)]
M_r	410.57
Crystal system, space group	Triclinic, P1
Temperature (K)	293
a, b, c (Å)	7.6055 (6), 9.7027 (11), 10.3144 (10)
α, β, γ (°)	74.431 (9), 81.609 (7), 87.720 (8)
V (Å³)	725.36 (12)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	1.87
Crystal size (mm)	0.20 × 0.20 × 0.18

Data collection
Diffractometer	Oxford Diffraction Xcalibur Eos Gemini diffractometer
Absorption correction	Multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)
T_min, T_max	0.993, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	6082, 2963, 2534
R_int	0.027
(sin θ/λ)_max (Å⁻¹)	0.624

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.035, 0.069, 1.02
No. of reflections	2963
No. of parameters	182
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.47, −0.50

Computer programs: CrysAlis PRO (Oxford Diffraction, 2010), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009), publCIF (Westrip, 2010).

Acknowledgements

The authors thank the Department of Science and Technology of Henan Province for financial support (No. 082102330003), and Professors Hong-Wei Hou and Meng Xiang-Ru of Zhengzhou University for their help.

References

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