catena-Poly[[(diiodidocadmium)-μ-{1-[(1H-benzimidazol-2-yl)meth­yl]-1H-imidazole-κ2N:N′}] N,N-dimethyl­formamide monosolvate]

Liu, B.; Zhao, L.; Li, T.; Meng, X.

doi:10.1107/S1600536811050823

metal-organic compounds

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ISSN: 2056-9890

Volume 67| Part 12| December 2011| Page m1901

https://doi.org/10.1107/S1600536811050823

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catena-Poly[[(diiodidocadmium)-μ-{1-[(1H-benzimidazol-2-yl)methyl]-1H-imidazole-κ²N:N′}] N,N-dimethylformamide monosolvate]

Bingtao Liu,^a Lei Zhao,^b Ting Li ^c and Xiangru Meng ^c ^*

^aSchool of Environmental and Municipal Engineering, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011, People's Republic of China, ^bSchool of Chemical and Engineering, Zhengzhou University, Zhengzhou 450001, People's Republic of China, and ^cDepartment of Chemistry, Zhengzhou University, Zhengzhou 450001, People's Republic of China
^*Correspondence e-mail: mxr@zzu.edu.cn

(Received 23 November 2011; accepted 26 November 2011; online 30 November 2011)

In the title complex, {[CdI₂(C₁₁H₁₀N₄)]·C₃H₇NO}_n, the Cd^II ion is four-coordinated by two N atoms from two 1-[(1H-benzimidazol-1-yl)methyl]-1H-imidazole (bmi) ligands and by two terminal I⁻ anions in a distorted tetrahedral geometry. One of the two I⁻ anions is disordered over two sets of sites, with refined occupancies of 0.66 (5) and 0.34 (5). The Cd^II ions are bridged by bmi ligands, leading to the formation of a chain along [001]. Dimethylformamide solvent molecules are located between these chains. Classical N—H⋯O hydrogen bonding between the bmi ligands and the solvent molecules leads to a consolidation of the structure.

Related literature

For background information on complexes based on N-heterocyclic ligands, see: Meng et al. (2010 ); Mondal et al. (2009 ); Zhou et al. (2011 ).

Experimental

Crystal data

[CdI₂(C₁₁H₁₀N₄)]·C₃H₇NO
M_r = 637.53
Monoclinic, P 2₁ /c
a = 7.2216 (14) Å
b = 17.181 (3) Å
c = 16.374 (3) Å
β = 96.34 (3)°
V = 2019.1 (7) Å³
Z = 4
Mo Kα radiation
μ = 4.15 mm⁻¹
T = 293 K
0.15 × 0.12 × 0.10 mm

Data collection

Rigaku Saturn diffractometer
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2006 ) T_min = 0.575, T_max = 0.682
16931 measured reflections
3950 independent reflections
3597 reflections with I > 2σ(I)
R_int = 0.028

Refinement

R[F² > 2σ(F²)] = 0.035
wR(F²) = 0.071
S = 1.15
3950 reflections
218 parameters
H-atom parameters constrained
Δρ_max = 0.42 e Å⁻³
Δρ_min = −0.77 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3B⋯O1	0.86	1.92	2.741 (5)	159

Data collection: CrystalClear (Rigaku/MSC, 2006); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks global, I. DOI: https://doi.org/10.1107/S1600536811050823/wm2569sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536811050823/wm2569Isup2.hkl

checkCIF report

Comment top

A large number of complexes based on N-heterocyclic ligands have been synthesized (Meng et al., 2010; Mondal et al., 2009; Zhou et al., 2011). In order to further explore metal-organic frameworks with new structures, we selected 1-[(1H-benzimidazole-1-yl)methyl]-1H-1,3-imidazole which has abundant N-donor sites to self-assembly with CdI₂ and obtained the polymeric title complex, {[CdI₂(C₁₁H₁₀N₄)]^.C₃H₇NO}_n, of which the crystal structure is reported herein.

As shown in Figure 1, the Cd^II ion is in a distorted tetrahedral coordination environment defined by two nitrogen atoms from two 1-[(1H-benzimidazole-1-yl)methyl]-1H-1,3-imidazole (bmi) ligands and two terminal iodine atoms. One of the two iodine atoms is disordered over two positions in a 0.66 (5):0.34 (5) ratio. Each bmi ligand bridges two Cd^II ions yielding a chain parallel to [001] with a Cd···Cd distance of 8.2123 (16) Å (Figure 2). In addition, there are N—H···O hydrogen bonds present between benzimidazole groups and N,N-dimethylformamide solvent molecules.

Related literature top

For background information on complexes based on N-heterocyclic ligands, see: Meng et al. (2010); Mondal et al. (2009); Zhou et al. (2011).

Experimental top

The ligand 1-[(1H-benzimidazole-1-yl)methyl]-1H-1,3-imidazole (0.1 mmol) in methanol (4 ml) was added dropwise to an aqueous solution (2 ml) of cadmium iodide (0.1 mmol). The resulting solution was allowed to stand at room temperature. After four weeks colourless crystals of good quality were obtained from the filtrate and dried in air.

Structure description top

For background information on complexes based on N-heterocyclic ligands, see: Meng et al. (2010); Mondal et al. (2009); Zhou et al. (2011).

Computing details top

Data collection: CrystalClear (Rigaku/MSC, 2006); cell refinement: CrystalClear (Rigaku/MSC, 2006); data reduction: CrystalClear (Rigaku/MSC, 2006); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

	Fig. 1. View of the title complex showing atom labelling and 30% probability displacement ellipsolids. Hydrogen bonding is indicated by a dashed line. Only one component of the disordered I1 atom is shown. [Symmetry code A: x, -y + 3/2, z - 1/2.]
	Fig. 2. View of the one-dimensional chain in the title complex. [Symmetry codes A: x, -y + 3/2, z - 1/2; B: x, -y + 3/2, z + 1/2.]

catena-Poly[[(diiodidocadmium)-µ-{1-[(1H-benzimidazol- 2-yl)methyl]-1H-imidazole-κ²N:N'}] N,N-dimethylformamide monosolvate] top

Crystal data top

[CdI₂(C₁₁H₁₀N₄)]·C₃H₇NO	F(000) = 1192
M_r = 637.53	D_x = 2.097 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 5502 reflections
a = 7.2216 (14) Å	θ = 2.5–27.8°
b = 17.181 (3) Å	µ = 4.15 mm⁻¹
c = 16.374 (3) Å	T = 293 K
β = 96.34 (3)°	Prism, colourless
V = 2019.1 (7) Å³	0.15 × 0.12 × 0.10 mm
Z = 4

Data collection top

Rigaku Saturn diffractometer	3950 independent reflections
Radiation source: fine-focus sealed tube	3597 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.028
Detector resolution: 28.5714 pixels mm^-1	θ_max = 26.0°, θ_min = 2.5°
ω scans	h = −8→8
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2006)	k = −21→21
T_min = 0.575, T_max = 0.682	l = −20→20
16931 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) = 0.071	H-atom parameters constrained
S = 1.15	w = 1/[σ²(F_o²) + (0.0274P)² + 1.599P] where P = (F_o² + 2F_c²)/3
3950 reflections	(Δ/σ)_max = 0.004
218 parameters	Δρ_max = 0.42 e Å⁻³
0 restraints	Δρ_min = −0.77 e Å⁻³

Crystal data top

[CdI₂(C₁₁H₁₀N₄)]·C₃H₇NO	V = 2019.1 (7) Å³
M_r = 637.53	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 7.2216 (14) Å	µ = 4.15 mm⁻¹
b = 17.181 (3) Å	T = 293 K
c = 16.374 (3) Å	0.15 × 0.12 × 0.10 mm
β = 96.34 (3)°

Data collection top

Rigaku Saturn diffractometer	3950 independent reflections
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2006)	3597 reflections with I > 2σ(I)
T_min = 0.575, T_max = 0.682	R_int = 0.028
16931 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.035	0 restraints
wR(F²) = 0.071	H-atom parameters constrained
S = 1.15	Δρ_max = 0.42 e Å⁻³
3950 reflections	Δρ_min = −0.77 e Å⁻³
218 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	Occ. (<1)
Cd1	−0.01312 (4)	0.731203 (18)	0.878202 (17)	0.04345 (10)
I1	0.1380 (7)	0.5878 (3)	0.9078 (3)	0.0636 (8)	0.67 (5)
I1'	0.108 (4)	0.5857 (7)	0.9160 (12)	0.081 (2)	0.33 (5)
I2	−0.37470 (4)	0.76342 (2)	0.90167 (2)	0.06053 (11)
N1	0.0248 (5)	0.7542 (2)	0.7464 (2)	0.0472 (9)
N2	0.1550 (5)	0.75706 (19)	0.63150 (19)	0.0420 (8)
N3	0.3002 (4)	0.6008 (2)	0.54610 (19)	0.0425 (8)
H3B	0.3661	0.5896	0.5916	0.051*
N4	0.1442 (4)	0.67192 (18)	0.44848 (17)	0.0364 (7)
N5	0.5574 (5)	0.5004 (2)	0.7876 (3)	0.0617 (10)
C1	0.1732 (6)	0.7355 (2)	0.7110 (2)	0.0442 (10)
H1A	0.2774	0.7105	0.7375	0.053*
C2	−0.0939 (7)	0.7889 (3)	0.6863 (3)	0.0598 (13)
H2A	−0.2118	0.8078	0.6933	0.072*
C3	−0.0154 (7)	0.7916 (3)	0.6155 (3)	0.0610 (13)
H3A	−0.0668	0.8127	0.5658	0.073*
C4	0.2911 (6)	0.7427 (2)	0.5727 (2)	0.0451 (10)
H4A	0.4138	0.7361	0.6026	0.054*
H4B	0.2956	0.7877	0.5371	0.054*
C5	0.2437 (5)	0.6721 (2)	0.5212 (2)	0.0367 (8)
C6	0.1353 (5)	0.5940 (2)	0.4243 (2)	0.0391 (9)
C7	0.0492 (6)	0.5583 (3)	0.3534 (3)	0.0514 (11)
H7A	−0.0167	0.5873	0.3119	0.062*
C8	0.0650 (6)	0.4791 (3)	0.3471 (3)	0.0574 (12)
H8A	0.0091	0.4541	0.3004	0.069*
C9	0.1627 (6)	0.4351 (3)	0.4090 (3)	0.0568 (12)
H9A	0.1699	0.3815	0.4024	0.068*
C10	0.2487 (6)	0.4682 (3)	0.4794 (3)	0.0512 (11)
H10A	0.3135	0.4385	0.5207	0.061*
C11	0.2335 (5)	0.5487 (2)	0.4856 (2)	0.0412 (9)
C12	0.5480 (8)	0.5743 (3)	0.7687 (3)	0.0761 (16)
H12A	0.5960	0.6092	0.8090	0.091*
C13	0.4896 (11)	0.4450 (5)	0.7255 (5)	0.124 (3)
H13A	0.4481	0.4720	0.6755	0.187*
H13B	0.3875	0.4164	0.7437	0.187*
H13C	0.5879	0.4096	0.7160	0.187*
C14	0.6277 (11)	0.4732 (5)	0.8671 (4)	0.125 (3)
H14A	0.6672	0.5168	0.9015	0.188*
H14B	0.7317	0.4393	0.8627	0.188*
H14C	0.5316	0.4453	0.8908	0.188*
O1	0.4814 (5)	0.6021 (2)	0.7023 (2)	0.0803 (11)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.05384 (19)	0.04766 (19)	0.03022 (16)	−0.00195 (14)	0.01071 (13)	−0.00394 (12)
I1	0.0812 (19)	0.0510 (9)	0.0590 (10)	0.0095 (5)	0.0096 (6)	−0.0014 (9)
I1'	0.126 (5)	0.0482 (13)	0.067 (2)	0.011 (3)	0.006 (3)	0.0078 (14)
I2	0.05041 (19)	0.0619 (2)	0.0716 (2)	−0.00441 (14)	0.01688 (15)	−0.01633 (16)
N1	0.059 (2)	0.054 (2)	0.0300 (17)	0.0094 (17)	0.0098 (16)	−0.0026 (15)
N2	0.052 (2)	0.049 (2)	0.0251 (16)	0.0037 (16)	0.0056 (14)	−0.0033 (14)
N3	0.0425 (18)	0.054 (2)	0.0317 (17)	0.0087 (16)	0.0062 (14)	0.0063 (15)
N4	0.0402 (17)	0.0411 (19)	0.0287 (16)	0.0022 (14)	0.0070 (13)	−0.0006 (14)
N5	0.060 (2)	0.056 (3)	0.067 (3)	0.000 (2)	−0.004 (2)	−0.009 (2)
C1	0.049 (2)	0.052 (2)	0.032 (2)	0.011 (2)	0.0064 (17)	0.0023 (18)
C2	0.056 (3)	0.085 (4)	0.039 (2)	0.023 (3)	0.004 (2)	−0.009 (2)
C3	0.070 (3)	0.083 (4)	0.029 (2)	0.031 (3)	0.002 (2)	0.001 (2)
C4	0.049 (2)	0.054 (3)	0.033 (2)	−0.0058 (19)	0.0099 (18)	−0.0033 (18)
C5	0.0346 (19)	0.046 (2)	0.0309 (19)	0.0018 (17)	0.0112 (15)	−0.0017 (17)
C6	0.036 (2)	0.049 (2)	0.033 (2)	0.0018 (17)	0.0114 (16)	−0.0012 (17)
C7	0.054 (3)	0.061 (3)	0.039 (2)	−0.002 (2)	0.0052 (19)	−0.005 (2)
C8	0.064 (3)	0.056 (3)	0.053 (3)	−0.011 (2)	0.013 (2)	−0.019 (2)
C9	0.059 (3)	0.043 (3)	0.073 (3)	−0.001 (2)	0.026 (3)	−0.006 (2)
C10	0.054 (3)	0.048 (3)	0.054 (3)	0.008 (2)	0.015 (2)	0.004 (2)
C11	0.041 (2)	0.047 (2)	0.038 (2)	0.0049 (18)	0.0134 (17)	0.0013 (18)
C12	0.091 (4)	0.070 (4)	0.062 (3)	0.016 (3)	−0.015 (3)	−0.014 (3)
C13	0.139 (7)	0.114 (6)	0.119 (6)	−0.035 (5)	0.007 (5)	−0.035 (5)
C14	0.149 (7)	0.121 (7)	0.095 (5)	0.001 (5)	−0.034 (5)	0.037 (5)
O1	0.092 (3)	0.100 (3)	0.048 (2)	0.036 (2)	−0.0028 (18)	0.0057 (19)

Geometric parameters (Å, º) top

Cd1—N1	2.241 (3)	C3—H3A	0.9300
Cd1—N4ⁱ	2.258 (3)	C4—C5	1.496 (5)
Cd1—I1'	2.698 (12)	C4—H4A	0.9700
Cd1—I1	2.716 (6)	C4—H4B	0.9700
Cd1—I2	2.7375 (7)	C6—C7	1.396 (6)
N1—C1	1.313 (5)	C6—C11	1.400 (5)
N1—C2	1.369 (6)	C7—C8	1.372 (6)
N2—C1	1.346 (5)	C7—H7A	0.9300
N2—C3	1.365 (5)	C8—C9	1.392 (7)
N2—C4	1.471 (5)	C8—H8A	0.9300
N3—C5	1.339 (5)	C9—C10	1.371 (6)
N3—C11	1.383 (5)	C9—H9A	0.9300
N3—H3B	0.8600	C10—C11	1.392 (6)
N4—C5	1.321 (5)	C10—H10A	0.9300
N4—C6	1.395 (5)	C12—O1	1.235 (6)
N4—Cd1ⁱⁱ	2.258 (3)	C12—H12A	0.9300
N5—C12	1.307 (7)	C13—H13A	0.9600
N5—C14	1.424 (7)	C13—H13B	0.9600
N5—C13	1.438 (7)	C13—H13C	0.9600
C1—H1A	0.9300	C14—H14A	0.9600
C2—C3	1.346 (6)	C14—H14B	0.9600
C2—H2A	0.9300	C14—H14C	0.9600

N1—Cd1—N4ⁱ	104.65 (12)	C5—C4—H4B	109.2
N1—Cd1—I1'	108.3 (6)	H4A—C4—H4B	107.9
N4ⁱ—Cd1—I1'	115.7 (3)	N4—C5—N3	112.9 (3)
N1—Cd1—I1	104.02 (15)	N4—C5—C4	125.3 (4)
N4ⁱ—Cd1—I1	114.07 (14)	N3—C5—C4	121.8 (3)
I1'—Cd1—I1	5.7 (7)	N4—C6—C7	131.3 (4)
N1—Cd1—I2	108.64 (10)	N4—C6—C11	109.0 (3)
N4ⁱ—Cd1—I2	102.34 (8)	C7—C6—C11	119.7 (4)
I1'—Cd1—I2	116.4 (7)	C8—C7—C6	117.7 (4)
I1—Cd1—I2	121.94 (12)	C8—C7—H7A	121.1
C1—N1—C2	105.5 (3)	C6—C7—H7A	121.1
C1—N1—Cd1	125.0 (3)	C7—C8—C9	121.6 (4)
C2—N1—Cd1	129.5 (3)	C7—C8—H8A	119.2
C1—N2—C3	107.2 (3)	C9—C8—H8A	119.2
C1—N2—C4	125.9 (4)	C10—C9—C8	122.3 (4)
C3—N2—C4	126.9 (3)	C10—C9—H9A	118.9
C5—N3—C11	107.7 (3)	C8—C9—H9A	118.9
C5—N3—H3B	126.2	C9—C10—C11	116.1 (4)
C11—N3—H3B	126.2	C9—C10—H10A	121.9
C5—N4—C6	105.2 (3)	C11—C10—H10A	121.9
C5—N4—Cd1ⁱⁱ	130.6 (3)	N3—C11—C10	132.2 (4)
C6—N4—Cd1ⁱⁱ	123.9 (2)	N3—C11—C6	105.2 (3)
C12—N5—C14	122.6 (5)	C10—C11—C6	122.6 (4)
C12—N5—C13	118.1 (5)	O1—C12—N5	126.1 (5)
C14—N5—C13	119.2 (6)	O1—C12—H12A	116.9
N1—C1—N2	111.2 (4)	N5—C12—H12A	116.9
N1—C1—H1A	124.4	N5—C13—H13A	109.5
N2—C1—H1A	124.4	N5—C13—H13B	109.5
C3—C2—N1	110.1 (4)	H13A—C13—H13B	109.5
C3—C2—H2A	124.9	N5—C13—H13C	109.5
N1—C2—H2A	124.9	H13A—C13—H13C	109.5
C2—C3—N2	106.0 (4)	H13B—C13—H13C	109.5
C2—C3—H3A	127.0	N5—C14—H14A	109.5
N2—C3—H3A	127.0	N5—C14—H14B	109.5
N2—C4—C5	112.1 (3)	H14A—C14—H14B	109.5
N2—C4—H4A	109.2	N5—C14—H14C	109.5
C5—C4—H4A	109.2	H14A—C14—H14C	109.5
N2—C4—H4B	109.2	H14B—C14—H14C	109.5

N4ⁱ—Cd1—N1—C1	80.6 (4)	C11—N3—C5—N4	−0.1 (4)
I1'—Cd1—N1—C1	−43.3 (7)	C11—N3—C5—C4	179.7 (3)
I1—Cd1—N1—C1	−39.4 (4)	N2—C4—C5—N4	92.8 (4)
I2—Cd1—N1—C1	−170.6 (3)	N2—C4—C5—N3	−87.0 (4)
N4ⁱ—Cd1—N1—C2	−99.6 (4)	C5—N4—C6—C7	179.9 (4)
I1'—Cd1—N1—C2	136.4 (7)	Cd1ⁱⁱ—N4—C6—C7	6.0 (6)
I1—Cd1—N1—C2	140.4 (4)	C5—N4—C6—C11	0.0 (4)
I2—Cd1—N1—C2	9.1 (4)	Cd1ⁱⁱ—N4—C6—C11	−173.9 (2)
C2—N1—C1—N2	0.4 (5)	N4—C6—C7—C8	−179.9 (4)
Cd1—N1—C1—N2	−179.8 (3)	C11—C6—C7—C8	0.0 (6)
C3—N2—C1—N1	0.0 (5)	C6—C7—C8—C9	0.2 (6)
C4—N2—C1—N1	−177.6 (4)	C7—C8—C9—C10	−0.1 (7)
C1—N1—C2—C3	−0.7 (6)	C8—C9—C10—C11	−0.2 (6)
Cd1—N1—C2—C3	179.5 (3)	C5—N3—C11—C10	−179.4 (4)
N1—C2—C3—N2	0.7 (6)	C5—N3—C11—C6	0.0 (4)
C1—N2—C3—C2	−0.4 (6)	C9—C10—C11—N3	179.9 (4)
C4—N2—C3—C2	177.2 (4)	C9—C10—C11—C6	0.5 (6)
C1—N2—C4—C5	97.1 (5)	N4—C6—C11—N3	0.0 (4)
C3—N2—C4—C5	−80.1 (6)	C7—C6—C11—N3	−180.0 (3)
C6—N4—C5—N3	0.1 (4)	N4—C6—C11—C10	179.5 (3)
Cd1ⁱⁱ—N4—C5—N3	173.4 (2)	C7—C6—C11—C10	−0.4 (6)
C6—N4—C5—C4	−179.7 (3)	C14—N5—C12—O1	−176.6 (6)
Cd1ⁱⁱ—N4—C5—C4	−6.4 (5)	C13—N5—C12—O1	1.9 (9)

Symmetry codes: (i) x, −y+3/2, z+1/2; (ii) x, −y+3/2, z−1/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3B···O1	0.86	1.92	2.741 (5)	159

Experimental details

Crystal data
Chemical formula	[CdI₂(C₁₁H₁₀N₄)]·C₃H₇NO
M_r	637.53
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	293
a, b, c (Å)	7.2216 (14), 17.181 (3), 16.374 (3)
β (°)	96.34 (3)
V (Å³)	2019.1 (7)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	4.15
Crystal size (mm)	0.15 × 0.12 × 0.10

Data collection
Diffractometer	Rigaku Saturn
Absorption correction	Multi-scan (CrystalClear; Rigaku/MSC, 2006)
T_min, T_max	0.575, 0.682
No. of measured, independent and observed [I > 2σ(I)] reflections	16931, 3950, 3597
R_int	0.028
(sin θ/λ)_max (Å⁻¹)	0.617

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.035, 0.071, 1.15
No. of reflections	3950
No. of parameters	218
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.42, −0.77

Computer programs: CrystalClear (Rigaku/MSC, 2006), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), XP in SHELXTL (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3B···O1	0.86	1.92	2.741 (5)	158.7

Acknowledgements

We gratefully acknowledge financial support by the Education Department of He'nan Province (2009 A150029).

References

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