Aqua­pentakis(1H-imidazole-κN³)­cobalt(II) di­bromo­succinate

The title compound, [Co(C₃H₄N₂)₅(H₂O)](C₄H₂Br₂O₄), consists of Co^II complex cations and di­bromo­succinate anions. The Co atom, water O atom and one imidazole N atom of the complex cation occupy a twofold axis. The anion lies on an inversion centre. The crystal packing is reinforced by O—H...O and N—H...O hydrogen bonds, but there are no π–π stacking interactions.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.007 Å
• R factor = 0.037
• wR factor = 0.089
• Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT301_ALERT_3_C Main Residue  Disorder .........................      13.00 Perc.
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........        O3A
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........        O2B
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C12    -   C12_a  ...       1.40 Ang.
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      38.30 Deg.
              O3B  -C11  -O3A     1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      18.00 Deg.
              O2A  -C11  -O2B     1.555   1.555   1.555

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Aquapentakis(1H-imidazole-κN³)cobalt(II) dibromosuccinate

Crystal data

[Co(C3H4N2)5(H2O)](C4H2Br2O4)	F(000) = 1380
Mr = 691.23	Dx = 1.754 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2322 reflections
a = 15.713 (3) Å	θ = 2.5–25.0°
b = 12.798 (2) Å	µ = 3.76 mm^−1
c = 13.806 (3) Å	T = 295 K
β = 109.468 (9)°	Prism, pink
V = 2617.6 (9) Å^3	0.35 × 0.22 × 0.21 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	2500 independent reflections
Radiation source: fine-focus sealed tube	1880 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.017
Detector resolution: 10.00 pixels mm^-1	θmax = 25.7°, θmin = 2.1°
ω scans	h = −19→19
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −15→15
Tmin = 0.274, Tmax = 0.450	l = −16→16
4637 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.089	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0437P)^2 + 2.2996P] where P = (Fo^2 + 2Fc^2)/3
2500 reflections	(Δ/σ)max = 0.002
189 parameters	Δρmax = 0.68 e Å^−3
1 restraint	Δρmin = −0.62 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Br	−0.09907 (3)	0.55274 (3)	0.84298 (3)	0.06742 (17)
O2A	0.1093 (18)	0.4493 (16)	0.894 (2)	0.059 (4)	0.53
O3A	0.1155 (6)	0.6197 (6)	0.9218 (6)	0.083 (2)	0.53
O2B	0.1022 (19)	0.4227 (16)	0.908 (2)	0.048 (3)	0.47
O3B	0.1567 (5)	0.5808 (6)	0.9608 (7)	0.072 (2)	0.47
C11	0.0899 (3)	0.5220 (4)	0.9319 (3)	0.0650 (11)
C12	0.0086 (3)	0.5375 (4)	0.9673 (3)	0.0793 (13)
H12	0.0172	0.6045	1.0038	0.095*
Co	0.5000	0.64071 (4)	0.7500	0.04043 (17)
O1	0.5000	0.8092 (2)	0.7500	0.0552 (8)
N1	0.40605 (17)	0.64641 (19)	0.5974 (2)	0.0452 (6)
N2	0.27875 (19)	0.6367 (2)	0.4669 (2)	0.0579 (8)
H2A	0.2231	0.6239	0.4324	0.069*
N3	0.38859 (17)	0.6518 (2)	0.8086 (2)	0.0488 (7)
N4	0.2825 (2)	0.6206 (3)	0.8751 (3)	0.0711 (9)
H4A	0.2474	0.5866	0.9000	0.085*
N5	0.5000	0.4696 (3)	0.7500	0.0515 (10)
N6	0.5287 (2)	0.3046 (2)	0.8007 (3)	0.0675 (10)	0.50
C1	0.3415 (3)	0.6780 (3)	0.4294 (3)	0.0595 (9)
H1	0.3325	0.6986	0.3621	0.071*
C2	0.4192 (2)	0.6830 (3)	0.5095 (3)	0.0515 (8)
H2	0.4738	0.7076	0.5059	0.062*
C3	0.3194 (2)	0.6202 (3)	0.5660 (3)	0.0532 (9)
H3	0.2904	0.5932	0.6092	0.064*
C4	0.3488 (2)	0.7437 (3)	0.8220 (3)	0.0637 (10)
H4	0.3643	0.8098	0.8052	0.076*
C5	0.2839 (3)	0.7238 (4)	0.8630 (3)	0.0734 (12)
H5	0.2471	0.7725	0.8797	0.088*
C6	0.3463 (3)	0.5792 (3)	0.8411 (3)	0.0676 (11)
H6	0.3585	0.5081	0.8409	0.081*
C7	0.5441 (3)	0.4053 (3)	0.8277 (3)	0.0623 (10)
C8	0.5287 (2)	0.3046 (2)	0.8007 (3)	0.0675 (10)	0.50
H1A	0.5253	0.8521	0.7975	0.080*
H6A	0.5480	0.2498	0.8359	0.080*	0.50
H7	0.5818	0.4270	0.8917	0.080*
H8	0.5492	0.2453	0.8386	0.080*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Br	0.0747 (3)	0.0687 (3)	0.0574 (3)	0.01053 (19)	0.0200 (2)	−0.00197 (19)
O2A	0.061 (9)	0.054 (9)	0.056 (8)	0.016 (6)	0.009 (5)	0.005 (6)
O3A	0.106 (6)	0.062 (5)	0.076 (5)	−0.024 (4)	0.025 (4)	−0.002 (3)
O2B	0.049 (4)	0.050 (9)	0.049 (7)	−0.004 (6)	0.023 (5)	0.001 (6)
O3B	0.079 (5)	0.065 (5)	0.100 (7)	−0.027 (4)	0.066 (5)	−0.028 (4)
C11	0.066 (2)	0.085 (3)	0.060 (2)	−0.027 (2)	0.042 (2)	−0.019 (2)
C12	0.068 (3)	0.109 (4)	0.071 (3)	−0.006 (2)	0.038 (2)	0.008 (2)
Co	0.0418 (3)	0.0342 (3)	0.0499 (4)	0.000	0.0214 (3)	0.000
O1	0.064 (2)	0.0364 (17)	0.061 (2)	0.000	0.0140 (17)	0.000
N1	0.0465 (15)	0.0398 (14)	0.0525 (17)	−0.0022 (12)	0.0210 (13)	−0.0024 (12)
N2	0.0470 (15)	0.0579 (18)	0.064 (2)	0.0012 (14)	0.0115 (15)	−0.0071 (16)
N3	0.0456 (15)	0.0509 (17)	0.0543 (17)	0.0027 (12)	0.0226 (13)	−0.0004 (14)
N4	0.063 (2)	0.098 (3)	0.068 (2)	0.0030 (19)	0.0432 (18)	0.012 (2)
N5	0.059 (2)	0.034 (2)	0.069 (3)	0.000	0.032 (2)	0.000
N6	0.077 (3)	0.0363 (17)	0.098 (3)	0.0056 (15)	0.041 (2)	0.0128 (16)
C1	0.070 (2)	0.057 (2)	0.051 (2)	−0.0063 (19)	0.020 (2)	−0.0038 (18)
C2	0.054 (2)	0.0477 (19)	0.054 (2)	−0.0122 (15)	0.0207 (18)	−0.0046 (16)
C3	0.0481 (19)	0.055 (2)	0.062 (2)	−0.0001 (16)	0.0250 (18)	−0.0003 (18)
C4	0.056 (2)	0.056 (2)	0.086 (3)	0.0022 (18)	0.032 (2)	−0.010 (2)
C5	0.063 (2)	0.086 (3)	0.078 (3)	0.016 (2)	0.032 (2)	−0.010 (2)
C6	0.071 (2)	0.062 (2)	0.083 (3)	0.0051 (19)	0.043 (2)	0.015 (2)
C7	0.072 (2)	0.046 (2)	0.071 (3)	−0.0022 (18)	0.027 (2)	0.0065 (19)
C8	0.077 (3)	0.0363 (17)	0.098 (3)	0.0056 (15)	0.041 (2)	0.0128 (16)

Geometric parameters (Å, º)

Br—C12	1.978 (4)	N3—C4	1.374 (4)
O2A—C11	1.16 (3)	N4—C5	1.332 (5)
O3A—C11	1.335 (9)	N4—C6	1.348 (5)
O2B—C11	1.34 (3)	N4—H4A	0.8600
O3B—C11	1.246 (8)	N5—C7^ii	1.345 (4)
C11—C12	1.525 (5)	N5—C7	1.345 (4)
C12—C12^i	1.404 (8)	N6—C7	1.341 (5)
C12—H12	0.9800	N6—C8^ii	1.390 (8)
Co—N1	2.133 (3)	N6—N6^ii	1.390 (8)
Co—N1^ii	2.133 (3)	N6—H6A	0.849
Co—O1	2.157 (3)	N6—H8	0.917 (3)
Co—N3^ii	2.164 (3)	C1—C2	1.348 (5)
Co—N3	2.164 (3)	C1—H1	0.9300
Co—N5	2.190 (4)	C2—H2	0.9300
O1—H1A	0.846	C3—H3	0.9300
N1—C3	1.327 (4)	C4—C5	1.346 (5)
N1—C2	1.380 (4)	C4—H4	0.9300
N2—C3	1.320 (4)	C5—H5	0.9300
N2—C1	1.364 (5)	C6—H6	0.9300
N2—H2A	0.8600	C7—H7	0.927
N3—C6	1.307 (4)
O2A—C11—O3B	108.0 (12)	C6—N3—C4	104.8 (3)
O2A—C11—O3A	124.6 (9)	C6—N3—Co	130.5 (2)
O3B—C11—O3A	38.3 (4)	C4—N3—Co	124.6 (2)
O2A—C11—O2B	18.0 (15)	C5—N4—C6	107.6 (3)
O3B—C11—O2B	118.4 (12)	C5—N4—H4A	126.2
O3A—C11—O2B	142.1 (10)	C6—N4—H4A	126.2
O2A—C11—C12	128.8 (11)	C7^ii—N5—C7	104.7 (4)
O3B—C11—C12	121.7 (5)	C7^ii—N5—Co	127.7 (2)
O3A—C11—C12	103.0 (5)	C7—N5—Co	127.7 (2)
O2B—C11—C12	113.9 (10)	C7—N6—C8^ii	106.0 (2)
C12^i—C12—C11	118.6 (5)	C7—N6—N6^ii	106.0 (2)
C12^i—C12—Br	109.4 (4)	C7—N6—H6A	129.6 (4)
C11—C12—Br	107.5 (3)	C8^ii—N6—H6A	124.4 (2)
C12^i—C12—H12	106.9	N6^ii—N6—H6A	124.4 (2)
C11—C12—H12	106.9	C7—N6—H8	129.8 (4)
Br—C12—H12	106.9	C8^ii—N6—H8	124.1 (2)
N1—Co—N1^ii	176.08 (14)	N6^ii—N6—H8	124.1 (2)
N1—Co—O1	88.04 (7)	C2—C1—N2	106.2 (3)
N1^ii—Co—O1	88.04 (7)	C2—C1—H1	126.9
N1—Co—N3^ii	90.49 (10)	N2—C1—H1	126.9
N1^ii—Co—N3^ii	89.25 (10)	C1—C2—N1	110.2 (3)
O1—Co—N3^ii	86.23 (8)	C1—C2—H2	124.9
N1—Co—N3	89.25 (10)	N1—C2—H2	124.9
N1^ii—Co—N3	90.49 (10)	N2—C3—N1	112.8 (3)
O1—Co—N3	86.23 (7)	N2—C3—H3	123.6
N3^ii—Co—N3	172.47 (15)	N1—C3—H3	123.6
N1—Co—N5	91.96 (7)	C5—C4—N3	109.7 (4)
N1^ii—Co—N5	91.96 (7)	C5—C4—H4	125.2
O1—Co—N5	180.0	N3—C4—H4	125.2
N3^ii—Co—N5	93.77 (7)	N4—C5—C4	106.7 (3)
N3—Co—N5	93.77 (7)	N4—C5—H5	126.7
Co—O1—H1A	130.5	C4—C5—H5	126.7
C3—N1—C2	103.7 (3)	N3—C6—N4	111.2 (4)
C3—N1—Co	127.7 (2)	N3—C6—H6	124.4
C2—N1—Co	128.6 (2)	N4—C6—H6	124.4
C3—N2—C1	107.1 (3)	N6—C7—N5	111.6 (4)
C3—N2—H2A	126.5	N6—C7—H7	123.4
C1—N2—H2A	126.5	N5—C7—H7	124.9

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···O2A^iii	0.85	1.97	2.80 (2)	166
O1—H1A···O2B^iii	0.85	1.84	2.67 (2)	166
N2—H2A···O2A^iv	0.86	1.93	2.74 (3)	157
N2—H2A···O2B^iv	0.86	1.91	2.73 (3)	157
N4—H4A···O3A	0.86	2.23	2.903 (10)	135
N4—H4A···O3B	0.86	1.88	2.670 (11)	152
N6—H6A···O3A^v	0.85	2.11	2.956 (8)	171
C8—H8···O3A^v	0.92	2.05	2.956 (8)	170

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