Hexakis(1-methyl-1H-imidazole-κN)cobalt(II) dibromide dihydrate.

The asymmetric unit of the title compound, [Co(C(4)H(6)N(2))(6)]Br(2)·2H(2)O, contains one-half of the centrosymmetric cation, one Br atom and one water mol-ecule. The Co(II) atom, lying on an inversion center, has a distorted octa-hedral geometry, defined by six N atoms from six 1-methyl-imidazole ligands. In the crystal structure, intra- and inter-molecular O-H⋯Br hydrogen bonds link pairs of uncoordinated water mol-ecules and bromide anions.

Related literature

For general background, see: Lin et al. (2007 ▶); Rogers & Seddon (2003 ▶); Xie et al. (2008 ▶). For a related structure, see: Baca et al. (2005 ▶).

Experimental

Crystal data

[Co(C4H6N2)6]n class="Chemical">Br2·2H2O

M = 747.41

Monoclinic,

a = 8.182 (2) Å

b = 13.573 (2) Å

c = 16.2340 (19) Å

β = 111.12 (4)°

V = 1681.8 (7) Å3

Z = 2

Mo Kα radiation

μ = 2.93 mm−1

T = 298 (2) K

0.40 × 0.30 × 0.30 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.363, T max = 0.416

16985 measured reflections

3294 independent reflections

2710 reflections with I > 2σ(I)

R int = 0.071

Refinement

R[F 2 > 2σ(F 2)] = 0.037

wR(F 2) = 0.103

S = 1.04

3294 reflections

187 parameters

H-atom parameters constrained

Δρmax = 0.86 e Å−3

Δρmin = −0.36 e Å−3

Data collection: SMART (Bruker, 2001 ▶); cell refinement: SAINT (Bruker, 2001 ▶); 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.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808042906/hk2594sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808042906/hk2594Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Co(C4H6N2)6]Br2·2H2O	F(000) = 762
Mr = 747.41	Dx = 1.47 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 7560 reflections
a = 8.182 (2) Å	θ = 2.5–27.1°
b = 13.573 (2) Å	µ = 2.93 mm−1
c = 16.2340 (19) Å	T = 298 K
β = 111.12 (4)°	Block, red
V = 1681.8 (7) Å3	0.40 × 0.30 × 0.30 mm
Z = 2

Bruker SMART CCD area-detector diffractometer	3294 independent reflections
Radiation source: fine-focus sealed tube	2710 reflections with I > 2σ(I)
graphite	Rint = 0.071
φ and ω scans	θmax = 26.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −9→10
Tmin = 0.363, Tmax = 0.416	k = −15→16
16985 measured reflections	l = −20→20

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)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.103	H-atom parameters constrained
S = 1.03	w = 1/[σ2(Fo2) + (0.0649P)2 + 0.2015P] where P = (Fo2 + 2Fc2)/3
3294 reflections	(Δ/σ)max = 0.001
187 parameters	Δρmax = 0.86 e Å−3
0 restraints	Δρmin = −0.36 e Å−3

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.

	x	y	z	Uiso*/Ueq
Co1	0.5000	0.5000	0.5000	0.03601 (15)
Br1	0.78110 (4)	0.87845 (2)	0.56859 (2)	0.05972 (14)
O1W	0.4155 (4)	0.9171 (2)	0.3940 (2)	0.1105 (11)
H1WA	0.3888	0.9772	0.3983	0.166*
H1WB	0.4947	0.9012	0.4433	0.166*
N1	0.3436 (3)	0.62856 (14)	0.51072 (14)	0.0415 (5)
N2	0.2626 (3)	0.77351 (16)	0.54359 (16)	0.0490 (5)
N3	0.7232 (3)	0.54470 (15)	0.61490 (13)	0.0419 (5)
N4	0.9664 (3)	0.61811 (16)	0.70086 (15)	0.0504 (6)
N5	0.4033 (3)	0.41844 (16)	0.58900 (13)	0.0433 (5)
N6	0.3497 (3)	0.30035 (18)	0.66980 (15)	0.0539 (6)
C1	0.3966 (3)	0.71343 (19)	0.54940 (17)	0.0449 (6)
H1A	0.5138	0.7302	0.5777	0.054*
C2	0.1629 (4)	0.6342 (2)	0.4783 (2)	0.0543 (7)
H2A	0.0873	0.5845	0.4474	0.065*
C3	0.1130 (4)	0.7236 (2)	0.4986 (2)	0.0567 (7)
H3A	−0.0012	0.7463	0.4845	0.068*
C4	0.2759 (5)	0.8748 (2)	0.5786 (3)	0.0792 (12)
H4A	0.3971	0.8920	0.6075	0.119*
H4B	0.2173	0.8785	0.6202	0.119*
H4C	0.2220	0.9198	0.5309	0.119*
C5	0.8328 (3)	0.61851 (19)	0.62204 (17)	0.0444 (6)
H5A	0.8195	0.6651	0.5781	0.053*
C6	0.7915 (4)	0.4943 (2)	0.69380 (18)	0.0521 (7)
H6A	0.7419	0.4386	0.7085	0.063*
C7	0.9419 (4)	0.5382 (2)	0.74685 (19)	0.0564 (7)
H7A	1.0137	0.5181	0.8030	0.068*
C8	1.1066 (5)	0.6909 (3)	0.7314 (3)	0.0799 (10)
H8A	1.0926	0.7386	0.6857	0.120*
H8B	1.2178	0.6586	0.7457	0.120*
H8C	1.1017	0.7234	0.7830	0.120*
C9	0.4120 (4)	0.3232 (2)	0.60596 (17)	0.0480 (6)
H9A	0.4561	0.2770	0.5771	0.058*
C10	0.3301 (4)	0.4577 (2)	0.6465 (2)	0.0626 (8)
H10A	0.3063	0.5242	0.6502	0.075*
C11	0.2980 (5)	0.3862 (2)	0.6964 (2)	0.0663 (9)
H11A	0.2502	0.3940	0.7400	0.080*
C12	0.3336 (6)	0.2008 (3)	0.7011 (2)	0.0862 (12)
H12A	0.3805	0.1539	0.6713	0.129*
H12B	0.2123	0.1863	0.6890	0.129*
H12C	0.3973	0.1970	0.7636	0.129*

	U11	U22	U33	U12	U13	U23
Co1	0.0387 (3)	0.0319 (3)	0.0416 (2)	0.00008 (18)	0.0197 (2)	0.00050 (18)
Br1	0.0506 (2)	0.0458 (2)	0.0787 (2)	−0.00077 (12)	0.01838 (17)	−0.01020 (13)
O1W	0.099 (2)	0.096 (2)	0.109 (2)	0.0179 (17)	0.0042 (18)	−0.0335 (18)
N1	0.0405 (12)	0.0390 (12)	0.0502 (11)	0.0004 (9)	0.0227 (10)	−0.0009 (9)
N2	0.0508 (14)	0.0370 (12)	0.0683 (13)	0.0033 (9)	0.0325 (11)	−0.0024 (10)
N3	0.0450 (12)	0.0370 (11)	0.0444 (11)	0.0026 (9)	0.0168 (9)	0.0005 (9)
N4	0.0388 (12)	0.0544 (14)	0.0536 (13)	0.0033 (10)	0.0112 (11)	0.0010 (10)
N5	0.0483 (13)	0.0421 (12)	0.0465 (11)	−0.0038 (10)	0.0255 (10)	−0.0006 (9)
N6	0.0603 (15)	0.0592 (15)	0.0490 (12)	−0.0095 (12)	0.0278 (11)	0.0090 (11)
C1	0.0404 (14)	0.0441 (14)	0.0560 (14)	0.0005 (11)	0.0244 (12)	−0.0027 (12)
C2	0.0385 (15)	0.0564 (17)	0.0677 (17)	0.0003 (12)	0.0185 (13)	−0.0103 (14)
C3	0.0411 (15)	0.0606 (18)	0.0697 (17)	0.0099 (13)	0.0217 (13)	−0.0048 (14)
C4	0.083 (3)	0.0403 (18)	0.130 (3)	0.0009 (15)	0.057 (3)	−0.0167 (17)
C5	0.0403 (14)	0.0454 (15)	0.0463 (14)	0.0014 (11)	0.0143 (12)	0.0047 (11)
C6	0.0621 (18)	0.0408 (15)	0.0522 (15)	0.0038 (13)	0.0191 (14)	0.0072 (12)
C7	0.0588 (19)	0.0551 (17)	0.0480 (15)	0.0161 (14)	0.0104 (14)	0.0064 (13)
C8	0.056 (2)	0.083 (3)	0.082 (2)	−0.0173 (18)	0.0011 (17)	−0.0009 (19)
C9	0.0593 (17)	0.0474 (16)	0.0450 (13)	−0.0076 (12)	0.0284 (12)	0.0002 (11)
C10	0.076 (2)	0.0598 (18)	0.0685 (18)	0.0081 (16)	0.0465 (17)	0.0004 (15)
C11	0.074 (2)	0.080 (2)	0.0643 (18)	0.0034 (17)	0.0493 (17)	0.0025 (16)
C12	0.121 (3)	0.071 (2)	0.082 (2)	−0.017 (2)	0.056 (2)	0.0216 (19)

Co1—N3i	2.174 (2)	N6—C12	1.466 (4)
Co1—N3	2.174 (2)	C1—H1A	0.9300
Co1—N5	2.182 (2)	C2—C3	1.359 (4)
Co1—N5i	2.182 (2)	C2—H2A	0.9300
Co1—N1i	2.207 (2)	C3—H3A	0.9300
Co1—N1	2.207 (2)	C4—H4A	0.9600
O1W—H1WA	0.8544	C4—H4B	0.9600
O1W—H1WB	0.8553	C4—H4C	0.9600
N1—C1	1.309 (3)	C5—H5A	0.9300
N1—C2	1.381 (4)	C6—C7	1.359 (4)
N2—C1	1.342 (3)	C6—H6A	0.9300
N2—C3	1.359 (4)	C7—H7A	0.9300
N2—C4	1.477 (4)	C8—H8A	0.9600
N3—C5	1.322 (3)	C8—H8B	0.9600
N3—C6	1.380 (3)	C8—H8C	0.9600
N4—C5	1.351 (3)	C9—H9A	0.9300
N4—C7	1.372 (4)	C10—C11	1.349 (4)
N4—C8	1.458 (4)	C10—H10A	0.9300
N5—C9	1.319 (4)	C11—H11A	0.9300
N5—C10	1.384 (3)	C12—H12A	0.9600
N6—C9	1.346 (3)	C12—H12B	0.9600
N6—C11	1.362 (4)	C12—H12C	0.9600
N3i—Co1—N3	180.0	N2—C3—C2	106.5 (2)
N3i—Co1—N5	91.93 (8)	N2—C3—H3A	126.8
N3—Co1—N5	88.07 (8)	C2—C3—H3A	126.8
N3i—Co1—N5i	88.07 (8)	N2—C4—H4A	109.5
N3—Co1—N5i	91.93 (8)	N2—C4—H4B	109.5
N5—Co1—N5i	180.0	H4A—C4—H4B	109.5
N3i—Co1—N1i	92.48 (8)	N2—C4—H4C	109.5
N3—Co1—N1i	87.52 (8)	H4A—C4—H4C	109.5
N5—Co1—N1i	90.57 (8)	H4B—C4—H4C	109.5
N5i—Co1—N1i	89.43 (8)	N3—C5—N4	111.9 (2)
N3i—Co1—N1	87.52 (8)	N3—C5—H5A	124.1
N3—Co1—N1	92.48 (8)	N4—C5—H5A	124.1
N5—Co1—N1	89.43 (8)	C7—C6—N3	110.1 (3)
N5i—Co1—N1	90.57 (8)	C7—C6—H6A	125.0
N1i—Co1—N1	180.00 (11)	N3—C6—H6A	125.0
H1WA—O1W—H1WB	107.2	C6—C7—N4	106.2 (2)
C1—N1—C2	105.0 (2)	C6—C7—H7A	126.9
C1—N1—Co1	129.22 (18)	N4—C7—H7A	126.9
C2—N1—Co1	125.80 (17)	N4—C8—H8A	109.5
C1—N2—C3	106.9 (2)	N4—C8—H8B	109.5
C1—N2—C4	126.4 (2)	H8A—C8—H8B	109.5
C3—N2—C4	126.7 (2)	N4—C8—H8C	109.5
C5—N3—C6	105.0 (2)	H8A—C8—H8C	109.5
C5—N3—Co1	128.35 (17)	H8B—C8—H8C	109.5
C6—N3—Co1	126.31 (18)	N5—C9—N6	112.3 (2)
C5—N4—C7	106.9 (2)	N5—C9—H9A	123.8
C5—N4—C8	126.1 (3)	N6—C9—H9A	123.8
C7—N4—C8	127.0 (3)	C11—C10—N5	110.7 (3)
C9—N5—C10	103.9 (2)	C11—C10—H10A	124.7
C9—N5—Co1	129.10 (17)	N5—C10—H10A	124.7
C10—N5—Co1	126.8 (2)	C10—C11—N6	106.0 (2)
C9—N6—C11	107.1 (2)	C10—C11—H11A	127.0
C9—N6—C12	125.8 (3)	N6—C11—H11A	127.0
C11—N6—C12	127.0 (2)	N6—C12—H12A	109.5
N1—C1—N2	112.3 (2)	N6—C12—H12B	109.5
N1—C1—H1A	123.8	H12A—C12—H12B	109.5
N2—C1—H1A	123.8	N6—C12—H12C	109.5
C3—C2—N1	109.4 (3)	H12A—C12—H12C	109.5
C3—C2—H2A	125.3	H12B—C12—H12C	109.5
N1—C2—H2A	125.3
N3i—Co1—N1—C1	−157.5 (2)	C3—N2—C1—N1	0.5 (3)
N3—Co1—N1—C1	22.5 (2)	C4—N2—C1—N1	−178.9 (3)
N5—Co1—N1—C1	110.5 (2)	C1—N1—C2—C3	0.3 (3)
N5i—Co1—N1—C1	−69.5 (2)	Co1—N1—C2—C3	178.83 (19)
N3i—Co1—N1—C2	24.3 (2)	C1—N2—C3—C2	−0.3 (3)
N3—Co1—N1—C2	−155.7 (2)	C4—N2—C3—C2	179.1 (3)
N5—Co1—N1—C2	−67.7 (2)	N1—C2—C3—N2	0.0 (3)
N5i—Co1—N1—C2	112.3 (2)	C6—N3—C5—N4	−0.1 (3)
N5—Co1—N3—C5	−161.6 (2)	Co1—N3—C5—N4	−173.74 (17)
N5i—Co1—N3—C5	18.4 (2)	C7—N4—C5—N3	0.7 (3)
N1i—Co1—N3—C5	107.7 (2)	C8—N4—C5—N3	−177.7 (3)
N1—Co1—N3—C5	−72.3 (2)	C5—N3—C6—C7	−0.5 (3)
N5—Co1—N3—C6	26.0 (2)	Co1—N3—C6—C7	173.29 (18)
N5i—Co1—N3—C6	−154.0 (2)	N3—C6—C7—N4	0.9 (3)
N1i—Co1—N3—C6	−64.6 (2)	C5—N4—C7—C6	−0.9 (3)
N1—Co1—N3—C6	115.4 (2)	C8—N4—C7—C6	177.4 (3)
N3i—Co1—N5—C9	78.8 (2)	C10—N5—C9—N6	−0.1 (3)
N3—Co1—N5—C9	−101.2 (2)	Co1—N5—C9—N6	175.28 (18)
N1i—Co1—N5—C9	−13.7 (2)	C11—N6—C9—N5	−0.3 (3)
N1—Co1—N5—C9	166.3 (2)	C12—N6—C9—N5	177.0 (3)
N3i—Co1—N5—C10	−106.8 (2)	C9—N5—C10—C11	0.4 (4)
N3—Co1—N5—C10	73.2 (2)	Co1—N5—C10—C11	−175.1 (2)
N1i—Co1—N5—C10	160.7 (2)	N5—C10—C11—N6	−0.6 (4)
N1—Co1—N5—C10	−19.3 (2)	C9—N6—C11—C10	0.5 (4)
C2—N1—C1—N2	−0.4 (3)	C12—N6—C11—C10	−176.8 (3)
Co1—N1—C1—N2	−178.95 (16)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···Br1ii	0.85	2.57	3.371 (3)	157
O1W—H1WB···Br1	0.86	2.51	3.338 (3)	164

Co1—N3	2.174 (2)
Co1—N5	2.182 (2)
Co1—N1	2.207 (2)

N3i—Co1—N3	180.0
N3—Co1—N5	88.07 (8)
N3—Co1—N5i	91.93 (8)
N5—Co1—N5i	180.0
N3i—Co1—N1	87.52 (8)
N3—Co1—N1	92.48 (8)
N5—Co1—N1	89.43 (8)
N5i—Co1—N1	90.57 (8)
N1i—Co1—N1	180.00 (11)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯Br1ii	0.85	2.57	3.371 (3)	157
O1W—H1WB⋯Br1	0.86	2.51	3.338 (3)	164

Symmetry code: (ii) .