4,4'-Bipyridinium hexa­aqua­cobalt(II) di­sulfate

The title compound, (C₁₀H₁₀N₂)[Co(H₂O)₆](SO₄)₂, consists of 4,4'-bipyridinium dications, hexa­aqua­cobalt(II) cations and sulfate anions that are linked by hydrogen bonds into a network structure. Six water mol­ecules are coordinated to the Co atom and the geometry is octahedral. The bipyridinium cation has site symmetry 2 and the Co atom lies on a position of site symmetry 2/m.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.034
• wR factor = 0.090
• Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        Co1
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.37

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 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: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

4,4'-Bipyridinium hexaaquacobalt(II) disulfate

Crystal data

(C10H10N2)[Co(H2O)6](SO4)2	F(000) = 534
Mr = 517.35	Dx = 1.787 Mg m^−3
Monoclinic, C2/m	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C2y	Cell parameters from 937 reflections
a = 11.9210 (11) Å	θ = 2.6–21.4°
b = 6.6042 (6) Å	µ = 1.19 mm^−1
c = 12.9122 (12) Å	T = 298 K
β = 108.951 (1)°	Plate, pink
V = 961.46 (15) Å^3	0.26 × 0.22 × 0.05 mm
Z = 2

Data collection

Bruker SMART CCD area-detector diffractometer	937 independent reflections
Radiation source: fine-focus sealed tube	905 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
φ and ω scans	θmax = 25.1°, θmin = 1.7°
Absorption correction: numerical (SADABS; Sheldrick, 1996)	h = −14→14
Tmin = 0.74, Tmax = 0.94	k = −7→7
2551 measured reflections	l = −15→12

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)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.090	H atoms treated by a mixture of independent and constrained refinement
S = 1.19	w = 1/[σ^2(Fo^2) + (0.0468P)^2 + 1.0311P] where P = (Fo^2 + 2Fc^2)/3
937 reflections	(Δ/σ)max = 0.001
85 parameters	Δρmax = 0.30 e Å^−3
1 restraint	Δρmin = −0.57 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.5000	0.0000	0.5000	0.0260 (2)
O1	0.39848 (14)	0.2254 (3)	0.40218 (16)	0.0525 (6)
H1B	0.3290	0.1892	0.3792	0.079*
H1A	0.4398	0.2921	0.3750	0.079*
O2	0.3770 (3)	0.0000	0.5830 (3)	0.0472 (7)
H2A	0.3794	−0.1091	0.6140	0.071*
O3	0.16052 (14)	0.1826 (3)	0.29323 (15)	0.0388 (4)
O4	0.0522 (2)	0.0000	0.13059 (19)	0.0410 (7)
O5	−0.01800 (19)	0.0000	0.28473 (19)	0.0340 (6)
S1	0.08938 (6)	0.0000	0.25187 (6)	0.0265 (2)
N1	0.2318 (2)	0.0000	0.0539 (2)	0.0331 (7)
H1N	0.1657	0.0000	0.0674	0.040*
C1	0.2303 (3)	0.0000	−0.0490 (3)	0.0362 (8)
H1	0.1582	0.0000	−0.1056	0.043*
C2	0.3349 (3)	0.0000	−0.0728 (3)	0.0354 (8)
H2	0.3333	0.0000	−0.1453	0.042*
C3	0.4428 (2)	0.0000	0.0113 (3)	0.0244 (7)
C4	0.4399 (3)	0.0000	0.1180 (3)	0.0431 (10)
H4	0.5103	0.0000	0.1766	0.052*
C5	0.3332 (3)	0.0000	0.1369 (3)	0.0486 (10)
H5	0.3316	0.0000	0.2085	0.058*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0208 (3)	0.0315 (4)	0.0261 (4)	0.000	0.0081 (2)	0.000
O1	0.0252 (8)	0.0580 (12)	0.0687 (13)	−0.0003 (9)	0.0076 (9)	0.0306 (11)
O2	0.0580 (17)	0.0396 (15)	0.0596 (18)	0.000	0.0406 (15)	0.000
O3	0.0276 (8)	0.0378 (10)	0.0496 (10)	−0.0046 (7)	0.0104 (7)	−0.0032 (8)
O4	0.0234 (11)	0.0726 (19)	0.0288 (12)	0.000	0.0109 (10)	0.000
O5	0.0247 (11)	0.0471 (15)	0.0355 (13)	0.000	0.0171 (10)	0.000
S1	0.0171 (4)	0.0360 (5)	0.0275 (4)	0.000	0.0088 (3)	0.000
N1	0.0229 (13)	0.0353 (16)	0.0465 (17)	0.000	0.0188 (12)	0.000
C1	0.0193 (15)	0.043 (2)	0.044 (2)	0.000	0.0066 (14)	0.000
C2	0.0220 (15)	0.053 (2)	0.0307 (17)	0.000	0.0082 (13)	0.000
C3	0.0203 (15)	0.0247 (16)	0.0297 (16)	0.000	0.0102 (12)	0.000
C4	0.0229 (16)	0.078 (3)	0.0285 (17)	0.000	0.0091 (13)	0.000
C5	0.038 (2)	0.081 (3)	0.0339 (19)	0.000	0.0218 (16)	0.000

Geometric parameters (Å, º)

Co1—O1^i	2.0695 (18)	N1—C1	1.323 (5)
Co1—O1^ii	2.0695 (18)	N1—C5	1.330 (5)
Co1—O1	2.0695 (18)	N1—H1N	0.8600
Co1—O1^iii	2.0695 (17)	C1—C2	1.378 (5)
Co1—O2	2.078 (2)	C1—H1	0.9300
Co1—O2^iii	2.078 (2)	C2—C3	1.387 (4)
O1—H1B	0.8200	C2—H2	0.9300
O1—H1A	0.8201	C3—C4	1.390 (5)
O2—H2A	0.8200	C3—C3^iv	1.485 (6)
O3—S1	1.4712 (17)	C4—C5	1.371 (5)
O4—S1	1.483 (2)	C4—H4	0.9300
O5—S1	1.474 (2)	C5—H5	0.9300
S1—O3^i	1.4712 (17)
O1^i—Co1—O1^ii	180.00 (8)	O3—S1—O4	108.83 (9)
O1^i—Co1—O1	91.99 (12)	O3^i—S1—O4	108.83 (9)
O1^ii—Co1—O1	88.01 (12)	O5—S1—O4	108.33 (13)
O1^i—Co1—O1^iii	88.01 (12)	C1—N1—C5	121.4 (3)
O1^ii—Co1—O1^iii	91.99 (12)	C1—N1—H1N	119.3
O1—Co1—O1^iii	180.00 (10)	C5—N1—H1N	119.3
O1^i—Co1—O2	86.80 (8)	N1—C1—C2	120.4 (3)
O1^ii—Co1—O2	93.20 (8)	N1—C1—H1	119.8
O1—Co1—O2	86.80 (8)	C2—C1—H1	119.8
O1^iii—Co1—O2	93.20 (8)	C1—C2—C3	120.1 (3)
O1^i—Co1—O2^iii	93.20 (8)	C1—C2—H2	120.0
O1^ii—Co1—O2^iii	86.80 (8)	C3—C2—H2	120.0
O1—Co1—O2^iii	93.20 (8)	C2—C3—C4	117.5 (3)
O1^iii—Co1—O2^iii	86.80 (8)	C2—C3—C3^iv	121.5 (4)
O2—Co1—O2^iii	180.0	C4—C3—C3^iv	121.0 (3)
Co1—O1—H1B	109.5	C5—C4—C3	120.0 (3)
Co1—O1—H1A	109.5	C5—C4—H4	120.0
H1B—O1—H1A	132.7	C3—C4—H4	120.0
Co1—O2—H2A	109.5	N1—C5—C4	120.6 (3)
O3—S1—O3^i	110.11 (14)	N1—C5—H5	119.7
O3—S1—O5	110.34 (9)	C4—C5—H5	119.7
O3^i—S1—O5	110.34 (9)
C5—N1—C1—C2	0.0	C2—C3—C4—C5	0.0
N1—C1—C2—C3	0.0	C3^iv—C3—C4—C5	180.0
C1—C2—C3—C4	0.0	C1—N1—C5—C4	0.0
C1—C2—C3—C3^iv	180.0	C3—C4—C5—N1	0.0

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1N···O4	0.86	1.79	2.634 (3)	166
N1—H1N···O4	0.86	1.79	2.634 (3)	166
O2—H2A···O3^v	0.82	1.98	2.759 (2)	158
O1—H1A···O5^vi	0.82	1.97	2.750 (2)	159
O1—H1B···O3	0.82	1.95	2.741 (2)	161
N1—H1N···O4	0.86	1.79	2.634 (3)	166

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