Aqua­chlorido(3,5-dinitro-2-oxidobenzo­ato-κ2O1,O2)(1,10-phenanthroline-κ2N,N′)chromium(III)

Meng, Z.-H.; Lian, H.; Zhang, S.-S.; Feng, Y.-Q.

doi:10.1107/S1600536812009324

metal-organic compounds

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ISSN: 2056-9890

Volume 68| Part 4| April 2012| Page m388

doi:10.1107/S1600536812009324

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Aquachlorido(3,5-dinitro-2-oxidobenzoato-κ²O¹,O²)(1,10-phenanthroline-κ²N,N′)chromium(III)

Zhao-Hui Meng,^a ^* Hui Lian,^b Shu-Shen Zhang ^a and Yu-Quan Feng ^a

^aCollege of Chemistry and Pharmacy Engineering, Nanyang Normal University, Nanyang 473061, People's Republic of China, and ^bDepartment of Anatomy, College of Basic Medical Science, Xinxiang Medical College, Xinxiang 453003, People's Republic of China
^*Correspondence e-mail: nysymzh@126.com

(Received 1 March 2012; accepted 2 March 2012; online 7 March 2012)

In the title compound, [Cr(C₇H₂N₂O₇)Cl(C₁₂H₈N₂)(H₂O)], the Cr^III atom displays a distorted octahedral coordination geometry, with the chelating phenantroline and 3,5-dinitrosalicylate ligands in trans positions. In the crystal, molecules are connected via O—H⋯O hydrogen bonds into a two-dimensional framework parallel to (100). In addition, there are π–π stacking interactions between phenanthroline ligands along the c axis, with a mean interplanar distance of 3.456 (4) Å.

Related literature

For the structure of a similar Mn^III complex, see: Tan & Tang (1996 ). For π –π stacking interactions in metal complexes, see: Janiak (2000 ).

Experimental

Crystal data

[Cr(C₇H₂N₂O₇)Cl(C₁₂H₈N₂)(H₂O)]
M_r = 511.78
Monoclinic, P 2₁ /c
a = 13.868 (7) Å
b = 16.158 (8) Å
c = 9.348 (5) Å
β = 105.947 (9)°
V = 2014.2 (17) Å³
Z = 4
Mo Kα radiation
μ = 0.76 mm⁻¹
T = 296 K
0.19 × 0.15 × 0.13 mm

Data collection

Bruker APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 1997 ) T_min = 0.869, T_max = 0.908
10867 measured reflections
3952 independent reflections
2378 reflections with I > 2σ(I)
R_int = 0.060

Refinement

R[F² > 2σ(F²)] = 0.058
wR(F²) = 0.161
S = 1.04
3952 reflections
306 parameters
2 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.48 e Å⁻³
Δρ_min = −0.49 e Å⁻³

Table 1
Selected bond lengths (Å)

Cr1—O3	1.906 (3)
Cr1—O1	1.926 (3)
Cr1—O8	2.017 (4)
Cr1—N1	2.056 (4)
Cr1—N2	2.065 (3)
Cr1—Cl1	2.2705 (17)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O8—H1WB⋯O6ⁱ	0.83 (2)	1.94 (2)	2.759 (5)	168 (5)
O8—H1WA⋯O2ⁱⁱ	0.81 (2)	1.81 (3)	2.581 (4)	160 (5)
Symmetry codes: (i) $[x, -y+{\script{1\over 2}}, z-{\script{1\over 2}}]$ ; (ii) -x+1, -y, -z.

Data collection: APEX2 (Bruker, 1997 ); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; 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 I, global. DOI: 10.1107/S1600536812009324/gk2465sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536812009324/gk2465Isup2.hkl

checkCIF report

Comment top

Herein we report a mononuclear chromium(III) coordination compound [Cr(C₁₂H₈N₂)(C₇H₂N₂O₇)Cl(H₂O)] (Fig. 1) obtained with the use of 3,5-dinitrosalicylic acid and 1,10-phenanthroline ligands. In the structure of title compound, the chromium atom is octahedrally coordinated by two N atoms from the phenanthroline ligand, two O atoms from the (C₇H₂N₂O₇)^2-anion, one Cl ion and one water molecule. Bond lengths to the metal center are given in Table 1. The molecules are connected via O—H···O hydrogen bonds resulting in the formation of a two-dimensional supermolecular structure (Fig. 2). Moreover, there are π — π stacking interactions between phenanthroline ligands along the c axis due to the fact that these aromatic groups of phenanthroline ligands are parallel with each other. Such π — π stacking interactions between aromatic groups are rather popular in coordination compounds. Hydrogen bonds and π —π stacking interactions play a crucial role in stability of the crystal structure.

Related literature top

For the structure of a similar Mn^III complex, see: Tan & Tang (1996). For π –π stacking interactions in metal complexes, see: Janiak (2000).

Experimental top

All chemicals were of reagent grade quality obtained from commercial sources and used without further purification. The title compound was synthesized from a mixture of CrCl₃.6H₂O (0.80 g, 3 mmol), 3,5-dinitrosalicylic acid (0.68 g, 3 mmol) and 1, 10-phenanthroline (0.60 g, 3 mmol), NaOH (0.08 g, 2 mmol) and ethanol (20 mL) by hydrothermal reaction. The mixture was stirred for half an hour, and then transferred into a Teflon-lined stainless steel autoclave (50 mL) and treated at 160 °C for 3 days. After the mixture was slowly cooled to room temperature, green block crystals suitable for X-ray structure determination were obtained.

Structure description top

For the structure of a similar Mn^III complex, see: Tan & Tang (1996). For π –π stacking interactions in metal complexes, see: Janiak (2000).

Computing details top

Data collection: APEX2 (Bruker, 2008); 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. View of the title molecule with displacement ellipsoids drawn at the 30% probability level.
	Fig. 2. Crystal packing along the c axis. Hydrogen bonds are shown as dashed lines.

Aquachlorido(3,5-dinitro-2-oxidobenzoato-κ²O¹,O²)(1,10- phenanthroline-κ²N,N')chromium(III) top

Crystal data top

[Cr(C₇H₂N₂O₇)Cl(C₁₂H₈N₂)(H₂O)]	F(000) = 1036
M_r = 511.78	D_x = 1.688 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1361 reflections
a = 13.868 (7) Å	θ = 2.6–20.2°
b = 16.158 (8) Å	µ = 0.76 mm⁻¹
c = 9.348 (5) Å	T = 296 K
β = 105.947 (9)°	Block, green
V = 2014.2 (17) Å³	0.19 × 0.15 × 0.13 mm
Z = 4

Data collection top

Bruker APEXII CCD diffractometer	3952 independent reflections
Radiation source: fine-focus sealed tube	2378 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.060
φ and ω scans	θ_max = 26.0°, θ_min = 2.5°
Absorption correction: multi-scan (SADABS; Bruker, 1997)	h = −17→14
T_min = 0.869, T_max = 0.908	k = −19→18
10867 measured reflections	l = −10→11

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)] = 0.058	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.161	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ²(F_o²) + (0.0753P)²] where P = (F_o² + 2F_c²)/3
3952 reflections	(Δ/σ)_max < 0.001
306 parameters	Δρ_max = 0.48 e Å⁻³
2 restraints	Δρ_min = −0.49 e Å⁻³

Crystal data top

[Cr(C₇H₂N₂O₇)Cl(C₁₂H₈N₂)(H₂O)]	V = 2014.2 (17) Å³
M_r = 511.78	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 13.868 (7) Å	µ = 0.76 mm⁻¹
b = 16.158 (8) Å	T = 296 K
c = 9.348 (5) Å	0.19 × 0.15 × 0.13 mm
β = 105.947 (9)°

Data collection top

Bruker APEXII CCD diffractometer	3952 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 1997)	2378 reflections with I > 2σ(I)
T_min = 0.869, T_max = 0.908	R_int = 0.060
10867 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.058	2 restraints
wR(F²) = 0.161	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	Δρ_max = 0.48 e Å⁻³
3952 reflections	Δρ_min = −0.49 e Å⁻³
306 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Cr1	0.71896 (5)	−0.01477 (4)	0.02803 (8)	0.0398 (2)
C1	0.8895 (3)	−0.0499 (3)	−0.1138 (5)	0.0486 (12)
H1A	0.8952	0.0071	−0.1228	0.058*
C2	0.9520 (3)	−0.1014 (3)	−0.1671 (5)	0.0549 (13)
H2A	0.9985	−0.0790	−0.2113	0.066*
C3	0.9445 (3)	−0.1854 (3)	−0.1540 (5)	0.0541 (13)
H3A	0.9861	−0.2203	−0.1892	0.065*
C4	0.8750 (3)	−0.2183 (3)	−0.0885 (5)	0.0466 (12)
C5	0.8148 (3)	−0.1623 (3)	−0.0363 (5)	0.0373 (10)
C6	0.8586 (4)	−0.3049 (3)	−0.0718 (5)	0.0538 (13)
H6A	0.8986	−0.3429	−0.1038	0.065*
C7	0.7875 (4)	−0.3331 (3)	−0.0115 (5)	0.0531 (13)
H7A	0.7769	−0.3898	−0.0076	0.064*
C8	0.7280 (4)	−0.2774 (3)	0.0467 (5)	0.0451 (12)
C9	0.7416 (3)	−0.1913 (2)	0.0324 (5)	0.0372 (10)
C10	0.6547 (4)	−0.3003 (3)	0.1147 (5)	0.0540 (14)
H10A	0.6413	−0.3562	0.1241	0.065*
C11	0.6019 (4)	−0.2423 (3)	0.1680 (5)	0.0504 (12)
H11A	0.5542	−0.2584	0.2156	0.060*
C12	0.6203 (3)	−0.1593 (3)	0.1502 (5)	0.0463 (11)
H12A	0.5840	−0.1201	0.1866	0.056*
C13	0.5958 (3)	0.1109 (3)	0.1121 (5)	0.0381 (10)
C14	0.6519 (3)	0.1771 (2)	0.0562 (4)	0.0350 (10)
C15	0.7266 (3)	0.1605 (2)	−0.0202 (5)	0.0346 (10)
C16	0.7719 (3)	0.2324 (3)	−0.0637 (5)	0.0372 (10)
C17	0.7469 (3)	0.3115 (3)	−0.0374 (5)	0.0403 (10)
H17A	0.7791	0.3564	−0.0662	0.048*
C18	0.6729 (3)	0.3229 (2)	0.0326 (5)	0.0413 (11)
C19	0.6267 (3)	0.2570 (3)	0.0788 (5)	0.0398 (10)
H19A	0.5772	0.2669	0.1265	0.048*
Cl1	0.83175 (9)	0.00500 (7)	0.25272 (14)	0.0564 (4)
N1	0.8216 (3)	−0.0795 (2)	−0.0502 (4)	0.0402 (9)
N2	0.6876 (3)	−0.1336 (2)	0.0834 (4)	0.0377 (8)
N3	0.8523 (3)	0.2233 (2)	−0.1369 (4)	0.0443 (9)
N4	0.6453 (3)	0.4060 (2)	0.0641 (5)	0.0579 (11)
O1	0.6129 (2)	0.03496 (17)	0.0950 (3)	0.0468 (8)
O2	0.5312 (2)	0.13290 (17)	0.1731 (3)	0.0468 (8)
O3	0.7505 (2)	0.08735 (17)	−0.0508 (3)	0.0462 (8)
O4	0.8663 (3)	0.1591 (2)	−0.1910 (5)	0.0756 (12)
O5	0.9030 (3)	0.2830 (2)	−0.1388 (6)	0.0961 (16)
O6	0.5745 (3)	0.4138 (2)	0.1213 (4)	0.0697 (11)
O7	0.6920 (4)	0.4640 (2)	0.0366 (5)	0.0934 (16)
O8	0.6198 (2)	−0.0388 (2)	−0.1700 (4)	0.0450 (8)
H1WB	0.608 (3)	0.0037 (19)	−0.222 (4)	0.050 (15)*
H1WA	0.565 (2)	−0.059 (3)	−0.180 (5)	0.060 (17)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cr1	0.0387 (4)	0.0349 (4)	0.0546 (5)	−0.0041 (3)	0.0277 (3)	−0.0005 (3)
C1	0.040 (3)	0.050 (3)	0.063 (3)	−0.007 (2)	0.027 (2)	−0.002 (2)
C2	0.039 (3)	0.074 (4)	0.061 (3)	−0.006 (2)	0.029 (3)	−0.007 (3)
C3	0.039 (3)	0.070 (4)	0.057 (3)	0.010 (3)	0.020 (2)	−0.010 (3)
C4	0.036 (3)	0.056 (3)	0.047 (3)	0.006 (2)	0.010 (2)	−0.007 (2)
C5	0.034 (2)	0.042 (2)	0.036 (3)	−0.0025 (19)	0.0100 (19)	−0.0016 (19)
C6	0.055 (3)	0.045 (3)	0.058 (3)	0.011 (2)	0.010 (3)	−0.006 (2)
C7	0.065 (3)	0.035 (3)	0.055 (3)	0.002 (2)	0.009 (3)	−0.003 (2)
C8	0.048 (3)	0.042 (3)	0.040 (3)	−0.004 (2)	0.003 (2)	0.004 (2)
C9	0.037 (3)	0.037 (2)	0.036 (2)	−0.0067 (19)	0.007 (2)	0.0013 (19)
C10	0.057 (3)	0.046 (3)	0.051 (3)	−0.018 (3)	0.003 (3)	0.013 (2)
C11	0.049 (3)	0.056 (3)	0.047 (3)	−0.016 (2)	0.015 (2)	0.012 (2)
C12	0.042 (3)	0.057 (3)	0.044 (3)	−0.009 (2)	0.018 (2)	0.004 (2)
C13	0.035 (2)	0.042 (3)	0.041 (3)	−0.004 (2)	0.017 (2)	−0.001 (2)
C14	0.034 (2)	0.037 (2)	0.037 (3)	−0.0049 (19)	0.0147 (19)	−0.0028 (18)
C15	0.030 (2)	0.037 (2)	0.038 (3)	−0.0050 (19)	0.0117 (18)	0.0013 (18)
C16	0.035 (2)	0.041 (2)	0.040 (3)	−0.0064 (19)	0.018 (2)	−0.0002 (18)
C17	0.041 (3)	0.035 (2)	0.047 (3)	−0.005 (2)	0.015 (2)	0.0027 (19)
C18	0.045 (3)	0.034 (2)	0.047 (3)	−0.004 (2)	0.016 (2)	−0.003 (2)
C19	0.033 (2)	0.050 (3)	0.039 (3)	−0.001 (2)	0.015 (2)	−0.006 (2)
Cl1	0.0573 (8)	0.0561 (7)	0.0591 (8)	−0.0148 (6)	0.0218 (6)	−0.0049 (6)
N1	0.036 (2)	0.042 (2)	0.047 (2)	−0.0067 (16)	0.0185 (18)	−0.0006 (16)
N2	0.035 (2)	0.040 (2)	0.042 (2)	−0.0020 (16)	0.0181 (17)	0.0044 (16)
N3	0.040 (2)	0.047 (2)	0.052 (3)	−0.0023 (19)	0.0230 (19)	0.0071 (19)
N4	0.075 (3)	0.040 (2)	0.065 (3)	−0.001 (2)	0.030 (3)	−0.007 (2)
O1	0.0442 (18)	0.0342 (17)	0.076 (2)	−0.0014 (14)	0.0400 (17)	0.0005 (15)
O2	0.0453 (19)	0.0435 (17)	0.064 (2)	−0.0039 (14)	0.0364 (17)	−0.0067 (15)
O3	0.0492 (19)	0.0367 (17)	0.066 (2)	−0.0037 (14)	0.0385 (17)	−0.0027 (14)
O4	0.088 (3)	0.056 (2)	0.113 (3)	−0.011 (2)	0.078 (3)	−0.013 (2)
O5	0.090 (3)	0.052 (2)	0.182 (5)	−0.014 (2)	0.096 (3)	0.006 (3)
O6	0.070 (3)	0.050 (2)	0.103 (3)	−0.0038 (18)	0.048 (2)	−0.0191 (19)
O7	0.136 (4)	0.0358 (19)	0.144 (4)	−0.017 (2)	0.098 (3)	−0.008 (2)
O8	0.040 (2)	0.0435 (19)	0.058 (2)	−0.0070 (16)	0.0245 (17)	0.0070 (16)

Geometric parameters (Å, º) top

Cr1—O3	1.906 (3)	C10—H10A	0.9300
Cr1—O1	1.926 (3)	C11—C12	1.383 (6)
Cr1—O8	2.017 (4)	C11—H11A	0.9300
Cr1—N1	2.056 (4)	C12—N2	1.325 (5)
Cr1—N2	2.065 (3)	C12—H12A	0.9300
Cr1—Cl1	2.2705 (17)	C13—O2	1.239 (5)
C1—N1	1.332 (5)	C13—O1	1.268 (5)
C1—C2	1.389 (6)	C13—C14	1.498 (6)
C1—H1A	0.9300	C14—C19	1.369 (5)
C2—C3	1.370 (7)	C14—C15	1.437 (6)
C2—H2A	0.9300	C15—O3	1.281 (5)
C3—C4	1.382 (7)	C15—C16	1.431 (5)
C3—H3A	0.9300	C16—C17	1.364 (6)
C4—C5	1.406 (6)	C16—N3	1.467 (5)
C4—C6	1.434 (6)	C17—C18	1.372 (6)
C5—N1	1.350 (5)	C17—H17A	0.9300
C5—C9	1.422 (6)	C18—C19	1.372 (6)
C6—C7	1.343 (7)	C18—N4	1.448 (5)
C6—H6A	0.9300	C19—H19A	0.9300
C7—C8	1.425 (7)	N3—O4	1.193 (4)
C7—H7A	0.9300	N3—O5	1.197 (5)
C8—C10	1.389 (7)	N4—O7	1.207 (5)
C8—C9	1.415 (6)	N4—O6	1.247 (5)
C9—N2	1.363 (5)	O8—H1WB	0.832 (19)
C10—C11	1.364 (7)	O8—H1WA	0.810 (19)

O3—Cr1—O1	92.39 (12)	C10—C11—C12	119.1 (5)
O3—Cr1—O8	89.04 (14)	C10—C11—H11A	120.4
O1—Cr1—O8	89.40 (14)	C12—C11—H11A	120.4
O3—Cr1—N1	92.74 (13)	N2—C12—C11	122.6 (5)
O1—Cr1—N1	173.41 (13)	N2—C12—H12A	118.7
O8—Cr1—N1	86.54 (14)	C11—C12—H12A	118.7
O3—Cr1—N2	171.05 (13)	O2—C13—O1	121.3 (4)
O1—Cr1—N2	94.24 (13)	O2—C13—C14	117.8 (4)
O8—Cr1—N2	85.03 (14)	O1—C13—C14	120.9 (4)
N1—Cr1—N2	80.24 (14)	C19—C14—C15	120.1 (4)
O3—Cr1—Cl1	93.60 (11)	C19—C14—C13	116.2 (4)
O1—Cr1—Cl1	91.96 (11)	C15—C14—C13	123.7 (4)
O8—Cr1—Cl1	176.97 (11)	O3—C15—C16	121.7 (4)
N1—Cr1—Cl1	91.85 (11)	O3—C15—C14	123.3 (4)
N2—Cr1—Cl1	92.18 (10)	C16—C15—C14	115.0 (4)
N1—C1—C2	122.1 (5)	C17—C16—C15	123.8 (4)
N1—C1—H1A	118.9	C17—C16—N3	116.2 (4)
C2—C1—H1A	118.9	C15—C16—N3	120.0 (4)
C3—C2—C1	119.5 (5)	C16—C17—C18	118.2 (4)
C3—C2—H2A	120.3	C16—C17—H17A	120.9
C1—C2—H2A	120.3	C18—C17—H17A	120.9
C2—C3—C4	120.0 (4)	C19—C18—C17	121.3 (4)
C2—C3—H3A	120.0	C19—C18—N4	118.9 (4)
C4—C3—H3A	120.0	C17—C18—N4	119.8 (4)
C3—C4—C5	117.3 (4)	C14—C19—C18	121.5 (4)
C3—C4—C6	125.1 (5)	C14—C19—H19A	119.2
C5—C4—C6	117.6 (4)	C18—C19—H19A	119.2
N1—C5—C4	122.7 (4)	C1—N1—C5	118.3 (4)
N1—C5—C9	116.6 (4)	C1—N1—Cr1	128.3 (3)
C4—C5—C9	120.7 (4)	C5—N1—Cr1	113.4 (3)
C7—C6—C4	122.2 (5)	C12—N2—C9	118.4 (4)
C7—C6—H6A	118.9	C12—N2—Cr1	129.4 (3)
C4—C6—H6A	118.9	C9—N2—Cr1	112.0 (3)
C6—C7—C8	121.1 (4)	O4—N3—O5	121.9 (4)
C6—C7—H7A	119.5	O4—N3—C16	121.2 (4)
C8—C7—H7A	119.5	O5—N3—C16	116.9 (4)
C10—C8—C9	116.0 (4)	O7—N4—O6	122.9 (4)
C10—C8—C7	125.4 (4)	O7—N4—C18	119.3 (4)
C9—C8—C7	118.5 (4)	O6—N4—C18	117.7 (4)
N2—C9—C8	122.7 (4)	C13—O1—Cr1	129.1 (3)
N2—C9—C5	117.5 (4)	C15—O3—Cr1	127.7 (3)
C8—C9—C5	119.8 (4)	Cr1—O8—H1WB	111 (3)
C11—C10—C8	121.2 (4)	Cr1—O8—H1WA	125 (3)
C11—C10—H10A	119.4	H1WB—O8—H1WA	103 (5)
C8—C10—H10A	119.4

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O8—H1WB···O6ⁱ	0.83 (2)	1.94 (2)	2.759 (5)	168 (5)
O8—H1WA···O2ⁱⁱ	0.81 (2)	1.81 (3)	2.581 (4)	160 (5)

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

Experimental details

Crystal data
Chemical formula	[Cr(C₇H₂N₂O₇)Cl(C₁₂H₈N₂)(H₂O)]
M_r	511.78
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	296
a, b, c (Å)	13.868 (7), 16.158 (8), 9.348 (5)
β (°)	105.947 (9)
V (Å³)	2014.2 (17)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	0.76
Crystal size (mm)	0.19 × 0.15 × 0.13

Data collection
Diffractometer	Bruker APEXII CCD
Absorption correction	Multi-scan (SADABS; Bruker, 1997)
T_min, T_max	0.869, 0.908
No. of measured, independent and observed [I > 2σ(I)] reflections	10867, 3952, 2378
R_int	0.060
(sin θ/λ)_max (Å⁻¹)	0.617

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.058, 0.161, 1.04
No. of reflections	3952
No. of parameters	306
No. of restraints	2
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.48, −0.49

Computer programs: APEX2 (Bruker, 2008), SAINT (Bruker, 1997), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top

Cr1—O3	1.906 (3)	Cr1—N1	2.056 (4)
Cr1—O1	1.926 (3)	Cr1—N2	2.065 (3)
Cr1—O8	2.017 (4)	Cr1—Cl1	2.2705 (17)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O8—H1WB···O6ⁱ	0.832 (19)	1.94 (2)	2.759 (5)	168 (5)
O8—H1WA···O2ⁱⁱ	0.810 (19)	1.81 (3)	2.581 (4)	160 (5)

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

References

Bruker (1997). SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Bruker (2008). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Janiak, C. (2000). J. Chem. Soc. Dalton Trans. pp. 3885–3896. Web of Science CrossRef Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Tan, X. S. & Tang, W. X. (1996). Polyhedron, 15, 2087–2091. CSD CrossRef CAS Web of Science Google Scholar

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