Poly[[μ2-1,2-bis­(imidazol-1-ylmeth­yl)benzene](μ2-cyclo­hexane-1,4-dicarboxyl­ato)cobalt(II)]

Chen, M.; Xing, M.

doi:10.1107/S160053681000646X

metal-organic compounds

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ISSN: 2056-9890

Volume 66| Part 3| March 2010| Page m330

doi:10.1107/S160053681000646X

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Poly[[μ₂-1,2-bis(imidazol-1-ylmethyl)benzene](μ₂-cyclohexane-1,4-dicarboxylato)cobalt(II)]

Min Chen ^a ^* and Min Xing ^a

^aSchool of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, People's Republic of China
^*Correspondence e-mail: minchenujs@yahoo.com.cn

(Received 18 February 2010; accepted 19 February 2010; online 24 February 2010)

In the the title compound, [Co(C₈H₁₀O₄)(C₁₄H₁₄N₄)]_n, the Co^II atom is four-coordinated by two N atoms from two different 1,2-bis(imidazol-1-ylmethyl)benzene ligands and two carboxylate O atoms from two different cyclohexane-1,4-dicarboxylate anions in a tetrahedral coordination geometry. The resulting structure is a two-dimensional polymer with layers in the (100) plane.

Related literature

For a related structure, see: Li et al. (2009 ).

Experimental

Crystal data

[Co(C₈H₁₀O₄)(C₁₄H₁₄N₄)]
M_r = 467.38
Monoclinic, P 2₁ /c
a = 9.785 (3) Å
b = 12.356 (2) Å
c = 17.850 (4) Å
β = 99.559 (2)°
V = 2128.2 (9) Å³
Z = 4
Mo Kα radiation
μ = 0.84 mm⁻¹
T = 293 K
0.27 × 0.21 × 0.17 mm

Data collection

Oxford Diffraction Gemini R Ultra diffractometer
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2006 $[Oxford Diffraction (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]$ ) T_min = 0.51, T_max = 0.83
9866 measured reflections
4923 independent reflections
3485 reflections with I > 2σ(I)
R_int = 0.019

Refinement

R[F² > 2σ(F²)] = 0.031
wR(F²) = 0.079
S = 0.96
4923 reflections
280 parameters
H-atom parameters constrained
Δρ_max = 0.22 e Å⁻³
Δρ_min = −0.36 e Å⁻³

Data collection: CrysAlis CCD (Oxford Diffraction, 2006 $[Oxford Diffraction (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]$ ); cell refinement: CrysAlis RED (Oxford Diffraction, 2006 $[Oxford Diffraction (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]$ ); data reduction: CrysAlis RED; 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.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S160053681000646X/bt5196sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S160053681000646X/bt5196Isup2.hkl

checkCIF report

Comment top

The flexible N-donor ligand, 1,2-bis(imidazol-1-ylmethyl)benzene is a good candidate for the construction of coordination polymers (Li et al., 2009). We report here the synthesis and structure of the title compound, composed of this ligand, cyclohexane-1,4-dicarboxylate and Co atoms.

The Co^II atom is four-coordinated by two nitrogen atoms from two different 1,2-bis(imidazol-1-ylmethyl)benzene ligands and two carboxylate oxygen atoms from two different cyclohexane-1,4-dicarboxylate anions in a tetrahedral coordination geometry. The resulting structure is a two-dimensional polymer with layers in the (1 0 0) plane.

Related literature top

For a related structure, see: Li et al. (2009).

Experimental top

1,4-H₂chdc (0.5 mmol), 1,2-bix (0.5 mmol) and cobalt chloride hexahydrate (0.5 mmol) were placed in water (12 ml), and triethylamine was added until the pH value of the solution was 5.4. The solution was heated in a 23 ml Teflon-lined stainless-steel autoclave at 430 K for 5 days. The autoclave was cooled to room temperature over several hours. Purple crystals were isolated in about 38% yield.

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED (Oxford Diffraction, 2006); 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 the atomic numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. Symmetry codes: (i) x, -0.5-y, z-0.5; (ii) 1-x, y-0.5, 0.5-z.

Poly[[µ₂-1,2-bis(imidazol-1-ylmethyl)benzene](µ₂-cyclohexane-1,4- dicarboxylato)cobalt(II)] top

Crystal data top

[Co(C₈H₁₀O₄)(C₁₄H₁₄N₄)]	F(000) = 972
M_r = 467.38	D_x = 1.459 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 4923 reflections
a = 9.785 (3) Å	θ = 2.3–29.1°
b = 12.356 (2) Å	µ = 0.84 mm⁻¹
c = 17.850 (4) Å	T = 293 K
β = 99.559 (2)°	Block, purple
V = 2128.2 (9) Å³	0.27 × 0.21 × 0.17 mm
Z = 4

Data collection top

Oxford Diffraction Gemini R Ultra diffractometer	4923 independent reflections
Radiation source: fine-focus sealed tube	3485 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.019
Detector resolution: 10.0 pixels mm^-1	θ_max = 29.1°, θ_min = 2.3°
ω scan	h = −8→12
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2006)	k = −16→15
T_min = 0.51, T_max = 0.83	l = −23→22
9866 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)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.079	H-atom parameters constrained
S = 0.96	w = 1/[σ²(F_o²) + (0.0456P)²] where P = (F_o² + 2F_c²)/3
4923 reflections	(Δ/σ)_max = 0.001
280 parameters	Δρ_max = 0.22 e Å⁻³
0 restraints	Δρ_min = −0.36 e Å⁻³

Crystal data top

[Co(C₈H₁₀O₄)(C₁₄H₁₄N₄)]	V = 2128.2 (9) Å³
M_r = 467.38	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 9.785 (3) Å	µ = 0.84 mm⁻¹
b = 12.356 (2) Å	T = 293 K
c = 17.850 (4) Å	0.27 × 0.21 × 0.17 mm
β = 99.559 (2)°

Data collection top

Oxford Diffraction Gemini R Ultra diffractometer	4923 independent reflections
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2006)	3485 reflections with I > 2σ(I)
T_min = 0.51, T_max = 0.83	R_int = 0.019
9866 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.031	0 restraints
wR(F²) = 0.079	H-atom parameters constrained
S = 0.96	Δρ_max = 0.22 e Å⁻³
4923 reflections	Δρ_min = −0.36 e Å⁻³
280 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
C1	0.73125 (18)	0.35656 (12)	0.18015 (9)	0.0353 (4)
C2	0.82011 (19)	0.44982 (12)	0.21681 (8)	0.0372 (4)
H2	0.9170	0.4315	0.2151	0.045*
C3	0.8064 (2)	0.46346 (14)	0.30090 (9)	0.0452 (4)
H3A	0.7090	0.4687	0.3049	0.054*
H3B	0.8434	0.3996	0.3287	0.054*
C4	0.8814 (2)	0.56275 (15)	0.33757 (10)	0.0515 (5)
H4A	0.9805	0.5529	0.3407	0.062*
H4B	0.8621	0.5705	0.3889	0.062*
C5	0.8367 (2)	0.66551 (14)	0.29255 (10)	0.0476 (5)
H5	0.8949	0.7248	0.3162	0.057*
C6	0.8670 (2)	0.65185 (14)	0.21139 (10)	0.0513 (5)
H6A	0.8402	0.7171	0.1824	0.062*
H6B	0.9657	0.6411	0.2130	0.062*
C7	0.7878 (2)	0.55525 (13)	0.17234 (9)	0.0450 (5)
H7A	0.8115	0.5467	0.1220	0.054*
H7B	0.6892	0.5696	0.1665	0.054*
C8	0.6860 (2)	0.69815 (14)	0.29141 (10)	0.0460 (5)
C9	0.64364 (19)	0.15946 (12)	0.36882 (9)	0.0393 (4)
H9	0.6565	0.2340	0.3690	0.047*
C10	0.65119 (17)	0.09703 (13)	0.43108 (8)	0.0368 (4)
H10	0.6699	0.1200	0.4814	0.044*
C11	0.60365 (17)	−0.00366 (12)	0.32978 (8)	0.0340 (4)
H11	0.5836	−0.0639	0.2986	0.041*
C12	0.62805 (17)	−0.10377 (13)	0.45236 (9)	0.0375 (4)
H12A	0.5627	−0.1555	0.4258	0.045*
H12B	0.5966	−0.0851	0.4995	0.045*
C13	0.76758 (16)	−0.15711 (12)	0.47099 (8)	0.0294 (3)
C14	0.88512 (18)	−0.11324 (14)	0.44907 (9)	0.0379 (4)
H14	0.8783	−0.0491	0.4214	0.046*
C15	1.01216 (19)	−0.16348 (15)	0.46771 (11)	0.0478 (5)
H15	1.0900	−0.1343	0.4517	0.057*
C16	1.02296 (19)	−0.25688 (16)	0.51008 (11)	0.0488 (5)
H16	1.1089	−0.2898	0.5239	0.059*
C17	0.90668 (18)	−0.30224 (14)	0.53235 (9)	0.0409 (4)
H17	0.9148	−0.3657	0.5608	0.049*
C18	0.77854 (16)	−0.25356 (12)	0.51251 (8)	0.0304 (3)
C19	0.64901 (18)	−0.30062 (13)	0.53515 (10)	0.0426 (4)
H19A	0.6259	−0.2593	0.5775	0.051*
H19B	0.5732	−0.2925	0.4930	0.051*
C20	0.64394 (19)	−0.45501 (12)	0.62419 (8)	0.0382 (4)
H20	0.6285	−0.4133	0.6653	0.046*
C21	0.67567 (18)	−0.58996 (13)	0.55355 (9)	0.0407 (4)
H21	0.6869	−0.6603	0.5371	0.049*
C22	0.67997 (19)	−0.50032 (14)	0.51112 (9)	0.0433 (4)
H22	0.6934	−0.4972	0.4608	0.052*
O1	0.69190 (13)	0.35191 (9)	0.11146 (6)	0.0465 (3)
O2	0.69910 (18)	0.28649 (10)	0.22607 (7)	0.0728 (5)
O3	0.63128 (16)	0.76656 (10)	0.24541 (8)	0.0623 (4)
O4	0.61815 (14)	0.65379 (10)	0.33933 (7)	0.0507 (3)
Co1	0.58188 (3)	0.163209 (16)	0.199462 (11)	0.03716 (9)
N1	0.61394 (14)	0.09605 (10)	0.30478 (7)	0.0355 (3)
N2	0.62601 (13)	−0.00679 (10)	0.40605 (6)	0.0320 (3)
N3	0.66068 (14)	−0.41468 (10)	0.55676 (7)	0.0363 (3)
N4	0.65211 (15)	−0.56183 (10)	0.62477 (7)	0.0376 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.0446 (10)	0.0288 (8)	0.0349 (8)	0.0005 (7)	0.0134 (7)	−0.0012 (7)
C2	0.0450 (10)	0.0350 (9)	0.0322 (8)	−0.0061 (8)	0.0081 (7)	−0.0004 (7)
C3	0.0651 (13)	0.0405 (9)	0.0284 (8)	−0.0088 (9)	0.0029 (8)	0.0044 (7)
C4	0.0632 (13)	0.0539 (11)	0.0357 (9)	−0.0103 (10)	0.0036 (9)	−0.0056 (8)
C5	0.0629 (13)	0.0392 (9)	0.0427 (10)	−0.0196 (9)	0.0144 (9)	−0.0098 (8)
C6	0.0732 (15)	0.0381 (10)	0.0474 (10)	−0.0159 (9)	0.0239 (10)	−0.0020 (8)
C7	0.0710 (14)	0.0358 (9)	0.0299 (8)	−0.0082 (9)	0.0136 (8)	0.0033 (7)
C8	0.0704 (14)	0.0320 (8)	0.0376 (9)	−0.0129 (9)	0.0144 (9)	−0.0138 (8)
C9	0.0589 (12)	0.0271 (8)	0.0317 (8)	−0.0047 (8)	0.0065 (8)	−0.0034 (7)
C10	0.0442 (10)	0.0390 (9)	0.0261 (7)	−0.0042 (8)	0.0028 (7)	−0.0037 (7)
C11	0.0484 (11)	0.0268 (7)	0.0267 (7)	−0.0009 (7)	0.0057 (7)	−0.0001 (6)
C12	0.0350 (10)	0.0401 (9)	0.0376 (8)	−0.0006 (7)	0.0064 (7)	0.0152 (7)
C13	0.0305 (9)	0.0332 (8)	0.0241 (7)	−0.0033 (7)	0.0036 (6)	0.0005 (6)
C14	0.0377 (10)	0.0389 (9)	0.0377 (8)	−0.0064 (8)	0.0077 (7)	0.0040 (7)
C15	0.0334 (11)	0.0568 (11)	0.0551 (11)	−0.0066 (9)	0.0132 (9)	−0.0003 (9)
C16	0.0302 (11)	0.0564 (11)	0.0590 (11)	0.0073 (9)	0.0050 (8)	−0.0021 (9)
C17	0.0405 (11)	0.0386 (9)	0.0421 (9)	0.0045 (8)	0.0023 (8)	0.0042 (8)
C18	0.0327 (9)	0.0321 (8)	0.0264 (7)	−0.0001 (7)	0.0052 (6)	0.0009 (6)
C19	0.0405 (11)	0.0357 (8)	0.0533 (10)	0.0041 (8)	0.0127 (8)	0.0184 (8)
C20	0.0537 (11)	0.0320 (8)	0.0305 (8)	0.0004 (8)	0.0114 (7)	0.0034 (7)
C21	0.0508 (11)	0.0338 (8)	0.0413 (9)	−0.0012 (8)	0.0187 (8)	−0.0043 (7)
C22	0.0542 (12)	0.0466 (10)	0.0337 (8)	−0.0053 (9)	0.0201 (8)	−0.0009 (8)
O1	0.0559 (8)	0.0480 (7)	0.0332 (6)	−0.0070 (6)	0.0002 (6)	−0.0032 (5)
O2	0.1385 (15)	0.0422 (7)	0.0405 (7)	−0.0395 (9)	0.0230 (8)	−0.0041 (6)
O3	0.0897 (11)	0.0376 (7)	0.0610 (8)	0.0019 (7)	0.0166 (8)	0.0034 (6)
O4	0.0642 (9)	0.0535 (8)	0.0360 (6)	−0.0124 (6)	0.0131 (6)	−0.0060 (5)
Co1	0.06634 (19)	0.02305 (11)	0.02269 (11)	−0.00140 (10)	0.00917 (10)	−0.00115 (8)
N1	0.0525 (9)	0.0282 (7)	0.0257 (6)	−0.0011 (6)	0.0065 (6)	0.0003 (5)
N2	0.0348 (8)	0.0334 (7)	0.0274 (6)	−0.0003 (6)	0.0037 (5)	0.0080 (5)
N3	0.0443 (9)	0.0333 (7)	0.0331 (6)	−0.0007 (6)	0.0115 (6)	0.0086 (6)
N4	0.0510 (9)	0.0309 (7)	0.0317 (7)	0.0005 (6)	0.0089 (6)	0.0037 (6)

Geometric parameters (Å, º) top

C1—O1	1.2240 (19)	C12—C13	1.503 (2)
C1—O2	1.2673 (19)	C12—H12A	0.9700
C1—C2	1.524 (2)	C12—H12B	0.9700
C2—C7	1.531 (2)	C13—C14	1.385 (2)
C2—C3	1.538 (2)	C13—C18	1.398 (2)
C2—H2	0.9800	C14—C15	1.380 (2)
C3—C4	1.521 (2)	C14—H14	0.9300
C3—H3A	0.9700	C15—C16	1.374 (3)
C3—H3B	0.9700	C15—H15	0.9300
C4—C5	1.527 (3)	C16—C17	1.385 (3)
C4—H4A	0.9700	C16—H16	0.9300
C4—H4B	0.9700	C17—C18	1.383 (2)
C5—C8	1.526 (3)	C17—H17	0.9300
C5—C6	1.536 (3)	C18—C19	1.509 (2)
C5—H5	0.9800	C19—N3	1.461 (2)
C6—C7	1.527 (2)	C19—H19A	0.9700
C6—H6A	0.9700	C19—H19B	0.9700
C6—H6B	0.9700	C20—N4	1.3222 (19)
C7—H7A	0.9700	C20—N3	1.3377 (19)
C7—H7B	0.9700	C20—H20	0.9300
C8—O3	1.237 (2)	C21—C22	1.346 (2)
C8—O4	1.289 (2)	C21—N4	1.374 (2)
C9—C10	1.345 (2)	C21—H21	0.9300
C9—N1	1.376 (2)	C22—N3	1.367 (2)
C9—H9	0.9300	C22—H22	0.9300
C10—N2	1.367 (2)	O2—Co1	1.9185 (13)
C10—H10	0.9300	O4—Co1ⁱ	1.9682 (15)
C11—N1	1.3199 (19)	Co1—O4ⁱⁱ	1.9682 (15)
C11—N2	1.3432 (18)	Co1—N4ⁱⁱⁱ	2.0306 (13)
C11—H11	0.9300	Co1—N1	2.0311 (12)
C12—N2	1.4541 (19)	N4—Co1^iv	2.0306 (13)

O1—C1—O2	123.04 (15)	C13—C12—H12B	108.7
O1—C1—C2	121.85 (14)	H12A—C12—H12B	107.6
O2—C1—C2	115.09 (14)	C14—C13—C18	119.29 (15)
C1—C2—C7	111.52 (13)	C14—C13—C12	122.16 (14)
C1—C2—C3	111.46 (13)	C18—C13—C12	118.55 (14)
C7—C2—C3	111.64 (13)	C15—C14—C13	120.84 (16)
C1—C2—H2	107.3	C15—C14—H14	119.6
C7—C2—H2	107.3	C13—C14—H14	119.6
C3—C2—H2	107.3	C16—C15—C14	119.63 (17)
C4—C3—C2	113.23 (14)	C16—C15—H15	120.2
C4—C3—H3A	108.9	C14—C15—H15	120.2
C2—C3—H3A	108.9	C15—C16—C17	120.41 (17)
C4—C3—H3B	108.9	C15—C16—H16	119.8
C2—C3—H3B	108.9	C17—C16—H16	119.8
H3A—C3—H3B	107.7	C18—C17—C16	120.26 (16)
C3—C4—C5	111.62 (14)	C18—C17—H17	119.9
C3—C4—H4A	109.3	C16—C17—H17	119.9
C5—C4—H4A	109.3	C17—C18—C13	119.54 (15)
C3—C4—H4B	109.3	C17—C18—C19	122.00 (14)
C5—C4—H4B	109.3	C13—C18—C19	118.46 (14)
H4A—C4—H4B	108.0	N3—C19—C18	114.22 (14)
C8—C5—C4	114.75 (16)	N3—C19—H19A	108.7
C8—C5—C6	110.77 (16)	C18—C19—H19A	108.7
C4—C5—C6	108.75 (15)	N3—C19—H19B	108.7
C8—C5—H5	107.4	C18—C19—H19B	108.7
C4—C5—H5	107.4	H19A—C19—H19B	107.6
C6—C5—H5	107.4	N4—C20—N3	111.26 (14)
C7—C6—C5	110.70 (14)	N4—C20—H20	124.4
C7—C6—H6A	109.5	N3—C20—H20	124.4
C5—C6—H6A	109.5	C22—C21—N4	109.76 (14)
C7—C6—H6B	109.5	C22—C21—H21	125.1
C5—C6—H6B	109.5	N4—C21—H21	125.1
H6A—C6—H6B	108.1	C21—C22—N3	106.33 (14)
C6—C7—C2	112.53 (14)	C21—C22—H22	126.8
C6—C7—H7A	109.1	N3—C22—H22	126.8
C2—C7—H7A	109.1	C1—O2—Co1	125.78 (11)
C6—C7—H7B	109.1	C8—O4—Co1ⁱ	109.44 (12)
C2—C7—H7B	109.1	O2—Co1—O4ⁱⁱ	130.75 (6)
H7A—C7—H7B	107.8	O2—Co1—N4ⁱⁱⁱ	113.50 (6)
O3—C8—O4	121.2 (2)	O4ⁱⁱ—Co1—N4ⁱⁱⁱ	99.08 (6)
O3—C8—C5	120.01 (17)	O2—Co1—N1	95.80 (5)
O4—C8—C5	118.80 (17)	O4ⁱⁱ—Co1—N1	107.05 (5)
C10—C9—N1	109.56 (14)	N4ⁱⁱⁱ—Co1—N1	109.79 (5)
C10—C9—H9	125.2	C11—N1—C9	105.55 (12)
N1—C9—H9	125.2	C11—N1—Co1	133.27 (10)
C9—C10—N2	106.62 (13)	C9—N1—Co1	121.00 (10)
C9—C10—H10	126.7	C11—N2—C10	107.12 (12)
N2—C10—H10	126.7	C11—N2—C12	125.77 (13)
N1—C11—N2	111.14 (13)	C10—N2—C12	127.07 (12)
N1—C11—H11	124.4	C20—N3—C22	107.30 (13)
N2—C11—H11	124.4	C20—N3—C19	125.54 (14)
N2—C12—C13	114.42 (13)	C22—N3—C19	127.00 (13)
N2—C12—H12A	108.7	C20—N4—C21	105.34 (13)
C13—C12—H12A	108.7	C20—N4—Co1^iv	126.46 (11)
N2—C12—H12B	108.7	C21—N4—Co1^iv	125.35 (11)

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

Experimental details

Crystal data
Chemical formula	[Co(C₈H₁₀O₄)(C₁₄H₁₄N₄)]
M_r	467.38
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	293
a, b, c (Å)	9.785 (3), 12.356 (2), 17.850 (4)
β (°)	99.559 (2)
V (Å³)	2128.2 (9)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	0.84
Crystal size (mm)	0.27 × 0.21 × 0.17

Data collection
Diffractometer	Oxford Diffraction Gemini R Ultra diffractometer
Absorption correction	Multi-scan (CrysAlis RED; Oxford Diffraction, 2006)
T_min, T_max	0.51, 0.83
No. of measured, independent and observed [I > 2σ(I)] reflections	9866, 4923, 3485
R_int	0.019
(sin θ/λ)_max (Å⁻¹)	0.685

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.031, 0.079, 0.96
No. of reflections	4923
No. of parameters	280
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.22, −0.36

Computer programs: CrysAlis CCD (Oxford Diffraction, 2006), CrysAlis RED (Oxford Diffraction, 2006), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Acknowledgements

We thank Jiangsu University for support.

References

Li, B.-B., Fang, G.-X., Ji, X.-N., Xiao, B. & Tiekink, E. R. T. (2009). Acta Cryst. E65, m1012. Web of Science CSD CrossRef IUCr Journals Google Scholar
Oxford Diffraction (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar

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