Tetra­aqua-1,2,4,5-benzene­tetra­carboxyl­ato­(pyrazine)­dicobalt(II) dihydrate

The Co(II) atom in polymeric {[Co₂(C₁₀H₂O₈)(C₄H₄N₂)(H₂O)₄]·2H₂O}_n exists in an octahedral coordination environment defined by the two O atoms of a chelating carboxyl group, the O atom of a monodentate carboxyl group of another benzene­tetra­carboxyl­ato unit, two water mol­ecules and the N atom of the pyrazine. The tetraanionic ligand and the N-heterocycle are located on inversion centers. The layer structure is linked by hydrogen bonds into a network structure.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.035
• wR factor = 0.082
• Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.97

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.04 Ratio
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         12
            O3  -CO1 -N1  -C6    -66.30  0.80   2.667   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         17
            O3  -CO1 -N1  -C7    103.00  0.80   2.667   1.555   1.555   1.555
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O2W  -H2W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.840(10) ......       4.00 su-Rat
              O2W  -H2W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              O3W  -H3W1    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.840(10) ......       4.00 su-Rat
              O2W  -H2W2    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O2W  -H2W1    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              O3W  -H3W1    1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.98(4), Rep   1.980(10) ......       4.00 su-Rat
              H2W2 -O1W     1.555   2.676
PLAT736_ALERT_1_C H...A   Calc     1.89(4), Rep   1.890(10) ......       4.00 su-Rat
              H2W1 -O3W     1.555   1.455
PLAT764_ALERT_4_C Overcomplete CIF Bond list Detected (Rep/Expd) .       1.11 Ratio

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

  13 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   5 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: Atomic coordinates taken from isomorphous Ni compound (Yang et al., 2003); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Tetraaqua-1,2,4,5-benzenetetracarboxylato(pyrazine)dicobalt(II) dihydrate

Crystal data

[Co2(C10H2O8)(C4H4N2)(H2O)4]2H2O	Z = 1
Mr = 556.16	F(000) = 282
Triclinic, P1	Dx = 1.970 Mg m^−3
a = 7.2342 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 8.0693 (5) Å	Cell parameters from 3407 reflections
c = 9.3975 (6) Å	θ = 2.3–28.3°
α = 96.114 (1)°	µ = 1.85 mm^−1
β = 102.350 (1)°	T = 298 K
γ = 116.053 (1)°	Prism, red
V = 468.71 (5) Å^3	0.48 × 0.27 × 0.16 mm

Data collection

Bruker SMART APEX area-detector diffractometer	2084 independent reflections
Radiation source: fine-focus sealed tube	1780 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.030
φ and ω scan	θmax = 27.5°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→9
Tmin = 0.406, Tmax = 0.744	k = −10→10
4046 measured reflections	l = −12→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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.082	H atoms treated by a mixture of independent and constrained refinement
S = 0.95	w = 1/[σ^2(Fo^2) + (0.0368P)^2] where P = (Fo^2 + 2Fc^2)/3
2084 reflections	(Δ/σ)max = 0.001
169 parameters	Δρmax = 0.58 e Å^−3
6 restraints	Δρmin = −0.56 e Å^−3

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

	x	y	z	Uiso*/Ueq
Co1	0.59863 (6)	0.81673 (5)	0.67725 (4)	0.0166 (1)
O1	0.6569 (3)	0.5746 (3)	0.6870 (2)	0.0210 (4)
O2	0.8620 (3)	0.8419 (3)	0.8516 (2)	0.0219 (4)
O3	0.5967 (3)	0.2952 (3)	1.1917 (2)	0.0223 (4)
O4	0.9069 (3)	0.3398 (3)	1.3400 (2)	0.0320 (5)
N1	0.8300 (4)	0.9316 (3)	0.5603 (3)	0.0210 (5)
O1w	0.3430 (3)	0.7086 (3)	0.4829 (2)	0.0214 (4)
O2w	0.5962 (4)	1.0663 (3)	0.7297 (3)	0.0293 (5)
O3w	1.3414 (4)	1.1001 (4)	0.8937 (3)	0.0429 (6)
C1	0.8078 (4)	0.6723 (4)	0.8059 (3)	0.0158 (5)
C2	0.9101 (4)	0.5805 (4)	0.9022 (3)	0.0163 (5)
C3	0.8154 (4)	0.5053 (4)	1.0089 (3)	0.0192 (6)
C4	0.9025 (4)	0.4239 (4)	1.1074 (3)	0.0167 (5)
C5	0.7962 (4)	0.3456 (4)	1.2231 (3)	0.0189 (6)
C6	0.9991 (5)	1.1008 (4)	0.6194 (3)	0.0255 (6)
C7	0.8319 (5)	0.8298 (4)	0.4400 (3)	0.0259 (7)
H1w1	0.232 (3)	0.683 (4)	0.512 (3)	0.03 (1)*
H1w2	0.297 (6)	0.596 (2)	0.438 (4)	0.05 (1)*
H2w1	0.510 (5)	1.084 (6)	0.770 (4)	0.07 (2)*
H2w2	0.624 (6)	1.144 (5)	0.674 (4)	0.07 (1)*
H3w1	1.218 (3)	1.023 (5)	0.897 (5)	0.06 (1)*
H3w2	1.424 (5)	1.160 (5)	0.980 (2)	0.05 (1)*
H3	0.6907	0.5092	1.0150	0.023*
H6	1.0034	1.1752	0.7041	0.031*
H7	0.7166	0.7096	0.3955	0.031*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0166 (2)	0.0233 (2)	0.0167 (2)	0.0122 (2)	0.0091 (2)	0.0098 (2)
O1	0.020 (1)	0.024 (1)	0.021 (1)	0.013 (1)	0.004 (1)	0.005 (1)
O2	0.025 (1)	0.022 (1)	0.020 (1)	0.013 (1)	0.004 (1)	0.005 (1)
O3	0.017 (1)	0.038 (1)	0.022 (1)	0.016 (1)	0.013 (1)	0.017 (1)
O4	0.025 (1)	0.059 (2)	0.023 (1)	0.023 (1)	0.014 (1)	0.024 (1)
N1	0.020 (1)	0.028 (1)	0.020 (1)	0.013 (1)	0.011 (1)	0.012 (1)
O1w	0.021 (1)	0.026 (1)	0.019 (1)	0.011 (1)	0.007 (1)	0.006 (1)
O2w	0.043 (1)	0.029 (1)	0.033 (1)	0.024 (1)	0.022 (1)	0.016 (1)
O3w	0.035 (2)	0.059 (2)	0.027 (1)	0.018 (1)	0.011 (1)	−0.001 (1)
C1	0.014 (1)	0.023 (1)	0.017 (1)	0.010 (1)	0.011 (1)	0.010 (1)
C2	0.018 (1)	0.020 (1)	0.015 (1)	0.011 (1)	0.006 (1)	0.005 (1)
C3	0.017 (1)	0.026 (2)	0.021 (2)	0.014 (1)	0.009 (1)	0.008 (1)
C4	0.016 (1)	0.020 (1)	0.017 (1)	0.009 (1)	0.009 (1)	0.007 (1)
C5	0.022 (1)	0.023 (1)	0.020 (2)	0.014 (1)	0.012 (1)	0.010 (1)
C6	0.024 (2)	0.030 (2)	0.024 (2)	0.012 (1)	0.011 (1)	0.006 (1)
C7	0.023 (2)	0.026 (2)	0.026 (2)	0.007 (1)	0.012 (1)	0.008 (1)

Geometric parameters (Å, º)

Co1—O1	2.179 (2)	C3—C4	1.389 (4)
Co1—O2	2.147 (2)	C4—C2^ii	1.393 (4)
Co1—O3^i	2.047 (2)	C4—C5	1.500 (3)
Co1—O1w	2.077 (2)	C6—C7^iii	1.370 (4)
Co1—O2w	2.030 (2)	C7—C6^iii	1.370 (4)
Co1—N1	2.123 (2)	O1w—H1w1	0.85 (1)
O1—C1	1.264 (3)	O1w—H1w2	0.84 (1)
O2—C1	1.242 (3)	O2w—H2w1	0.85 (1)
O3—C5	1.270 (3)	O2w—H2w2	0.84 (1)
O4—C5	1.233 (3)	O3w—H3w1	0.85 (1)
N1—C6	1.323 (4)	O3w—H3w2	0.84 (1)
N1—C7	1.332 (4)	C3—H3	0.93
C1—C2	1.500 (3)	C6—H6	0.93
C2—C3	1.379 (3)	C7—H7	0.93
C2—C4^ii	1.393 (4)
O1—Co1—O2	60.5 (1)	C3—C2—C1	116.9 (2)
O1—Co1—O3^i	84.6 (1)	C4^ii—C2—C1	123.3 (2)
O1—Co1—O1w	100.7 (1)	C2—C3—C4	121.3 (2)
O1—Co1—O2w	163.7 (1)	C3—C4—C2^ii	118.9 (2)
O1—Co1—N1	91.4 (1)	C3—C4—C5	119.8 (2)
O2—Co1—O3^i	88.1 (1)	C2^ii—C4—C5	121.3 (2)
O2—Co1—O1w	160.9 (1)	O4—C5—O3	125.7 (2)
O2—Co1—O2w	104.1 (1)	O4—C5—C4	118.7 (2)
O2—Co1—N1	85.3 (1)	O3—C5—C4	115.6 (2)
O3^i—Co1—O1w	93.4 (1)	N1—C6—C7^iii	122.2 (3)
O3^i—Co1—O2w	90.1 (1)	N1—C7—C6^iii	121.1 (3)
O3^i—Co1—N1	173.3 (1)	Co1—O1w—H1w1	106 (2)
O1w—Co1—O2w	95.0 (1)	Co1—O1w—H1w2	117 (3)
O1w—Co1—N1	92.7 (1)	H1w1—O1w—H1w2	94 (3)
O2w—Co1—N1	92.3 (1)	Co1—O2w—H2w1	126 (3)
C1—O1—Co1	88.3 (2)	Co1—O2w—H2w2	121 (3)
C1—O2—Co1	90.3 (2)	H2w1—O2w—H2w2	105 (4)
C5—O3—Co1^i	126.2 (2)	H3w1—O3w—H3w2	111 (4)
C6—N1—C7	116.7 (2)	C2—C3—H3	119.3
C6—N1—Co1	119.8 (2)	C4—C3—H3	119.3
C7—N1—Co1	122.7 (2)	N1—C6—H6	118.9
O2—C1—O1	120.7 (2)	C7^iii—C6—H6	118.9
O2—C1—C2	118.7 (2)	N1—C7—H7	119.4
O1—C1—C2	120.4 (2)	C6^iii—C7—H7	119.4
C3—C2—C4^ii	119.7 (2)
O2w—Co1—O1—C1	−16.0 (3)	Co1—O2—C1—C2	−168.5 (2)
O3^i—Co1—O1—C1	−87.6 (1)	Co1—O1—C1—O2	−5.6 (2)
O1w—Co1—O1—C1	180.0 (1)	Co1—O1—C1—C2	168.4 (2)
N1—Co1—O1—C1	87.0 (2)	O2—C1—C2—C3	86.6 (3)
O2—Co1—O1—C1	3.2 (1)	O1—C1—C2—C3	−87.5 (3)
O2w—Co1—O2—C1	171.3 (2)	O2—C1—C2—C4^ii	−90.5 (3)
O3^i—Co1—O2—C1	81.7 (2)	O1—C1—C2—C4^ii	95.4 (3)
O1w—Co1—O2—C1	−13.0 (3)	C4^ii—C2—C3—C4	−0.2 (5)
N1—Co1—O2—C1	−97.5 (2)	C1—C2—C3—C4	−177.5 (3)
O1—Co1—O2—C1	−3.2 (1)	C2—C3—C4—C2^ii	0.2 (5)
O2w—Co1—N1—C6	44.4 (2)	C2—C3—C4—C5	179.3 (2)
O3^i—Co1—N1—C6	−66.3 (8)	Co1^i—O3—C5—O4	−1.9 (4)
O1w—Co1—N1—C6	139.5 (2)	Co1^i—O3—C5—C4	−179.9 (2)
O2—Co1—N1—C6	−59.6 (2)	C3—C4—C5—O4	−153.3 (3)
O1—Co1—N1—C6	−119.8 (2)	C2^ii—C4—C5—O4	25.8 (4)
O2w—Co1—N1—C7	−146.3 (2)	C3—C4—C5—O3	24.9 (4)
O3^i—Co1—N1—C7	103.0 (8)	C2^ii—C4—C5—O3	−156.1 (3)
O1w—Co1—N1—C7	−51.2 (2)	C7—N1—C6—C7^iii	0.5 (5)
O2—Co1—N1—C7	109.8 (2)	Co1—N1—C6—C7^iii	170.5 (2)
O1—Co1—N1—C7	49.5 (2)	C6—N1—C7—C6^iii	−0.5 (5)
Co1—O2—C1—O1	5.6 (2)	Co1—N1—C7—C6^iii	−170.1 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w2···O1^iv	0.84 (1)	1.90 (2)	2.645 (3)	147 (3)
O1w—H1w1···O4^i	0.85 (1)	1.87 (2)	2.645 (3)	152 (3)
O2w—H2w2···O1w^v	0.84 (1)	1.98 (1)	2.816 (3)	171 (4)
O2w—H2w1···O3w^vi	0.85 (1)	1.89 (1)	2.723 (3)	167 (4)
O3w—H3w1···O2	0.85 (1)	2.25 (2)	3.069 (3)	165 (4)
O3w—H3w2···O3^vii	0.84 (1)	1.99 (1)	2.833 (3)	175 (4)

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