Di­aqua­bis­(pyridine-2,5-di­carboxyl­ato)­cobalt(II)

The title mononuclear complex, [Co(C₇H₄NO₄)₂(H₂O)₂], is a stereoisomer of a structure reported earlier [Liang et al. (2001). Acta Cryst. E57, m382-m383]. The centrosymmetric mol­ecule crystallizes in the triclinic space group P.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.006 Å
• R factor = 0.039
• wR factor = 0.124
• Data-to-parameter ratio = 10.0

checkCIF/PLATON results

No syntax errors found



Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =       7.09
            Cell volume su given      =       4.00
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.99
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.55
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.17 Ratio
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       1.90 Deg.
              O1   -O2   -H2      2.475   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      11.00 Deg.
              O3   -O5   -H51     1.565   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      14.00 Deg.
              O4   -O5   -H52     2.776   1.555   1.555

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

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

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Computing details

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXTL (Siemens, 1994); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

(I)

Crystal data

C14H12CoN2O10	Z = 1
Mr = 427.19	F(000) = 217
Triclinic, P1	Dx = 1.861 Mg m^−3
a = 5.0699 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 6.6184 (1) Å	Cell parameters from 792 reflections
c = 12.3638 (7) Å	θ = 1.7–25.0°
α = 94.71 (3)°	µ = 1.19 mm^−1
β = 98.50 (3)°	T = 293 K
γ = 110.185 (16)°	Plate, light yellow
V = 381.12 (4) Å^3	0.20 × 0.10 × 0.03 mm

Data collection

Rigaku Mercury CCD diffractometer	1319 independent reflections
Radiation source: fine-focus sealed tube	1152 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
ω scans	θmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan (CrystalClear; Rigaku, 2000)	h = −4→6
Tmin = 0.764, Tmax = 0.960	k = −7→7
2356 measured reflections	l = −14→14

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)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.124	H atoms treated by a mixture of independent and constrained refinement
S = 1.20	w = 1/[σ^2(Fo^2) + (0.0636P)^2] where P = (Fo^2 + 2Fc^2)/3
1319 reflections	(Δ/σ)max < 0.001
132 parameters	Δρmax = 0.38 e Å^−3
0 restraints	Δρmin = −0.39 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
Co1	0.5000	1.0000	0.5000	0.0236 (3)
O1	−0.3538 (7)	0.8131 (5)	−0.0009 (2)	0.0436 (9)
O2	−0.2923 (7)	1.0708 (5)	0.1390 (2)	0.0429 (9)
H2	−0.4027	1.1034	0.0947	0.064*
O3	0.5986 (7)	0.4807 (5)	0.3324 (2)	0.0343 (7)
O4	0.6516 (6)	0.7543 (4)	0.4621 (2)	0.0275 (7)
O5	0.8235 (7)	1.2190 (5)	0.4357 (3)	0.0316 (7)
H51	0.786 (11)	1.311 (8)	0.410 (4)	0.045 (16)*
H52	0.986 (12)	1.256 (8)	0.462 (4)	0.038 (15)*
N1	0.2723 (7)	0.8731 (5)	0.3351 (2)	0.0234 (7)
C1	0.0915 (9)	0.9390 (6)	0.2703 (3)	0.0253 (9)
H1	0.0602	1.0633	0.2960	0.030*
C2	−0.0496 (8)	0.8292 (6)	0.1668 (3)	0.0243 (9)
C3	−0.0115 (9)	0.6408 (7)	0.1295 (3)	0.0322 (10)
H3	−0.1126	0.5602	0.0614	0.039*
C4	0.1793 (10)	0.5741 (7)	0.1948 (3)	0.0306 (10)
H4	0.2129	0.4498	0.1708	0.037*
C5	0.3182 (9)	0.6948 (6)	0.2958 (3)	0.0238 (9)
C6	−0.2471 (9)	0.9055 (6)	0.0939 (3)	0.0276 (9)
C7	0.5411 (8)	0.6358 (6)	0.3693 (3)	0.0242 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0234 (5)	0.0269 (5)	0.0213 (4)	0.0138 (3)	−0.0037 (3)	0.0020 (3)
O1	0.055 (2)	0.054 (2)	0.0256 (16)	0.0347 (18)	−0.0138 (15)	−0.0007 (14)
O2	0.050 (2)	0.0451 (19)	0.0390 (17)	0.0334 (17)	−0.0121 (15)	−0.0004 (15)
O3	0.043 (2)	0.0365 (17)	0.0332 (15)	0.0291 (15)	0.0023 (14)	0.0051 (13)
O4	0.0274 (16)	0.0347 (16)	0.0240 (14)	0.0201 (13)	−0.0049 (12)	0.0027 (12)
O5	0.0244 (19)	0.0338 (18)	0.0397 (18)	0.0158 (15)	−0.0016 (14)	0.0131 (14)
N1	0.0224 (18)	0.0260 (17)	0.0242 (16)	0.0133 (14)	0.0001 (13)	0.0046 (13)
C1	0.026 (2)	0.027 (2)	0.026 (2)	0.0158 (18)	0.0003 (17)	0.0029 (16)
C2	0.022 (2)	0.029 (2)	0.024 (2)	0.0136 (18)	0.0001 (16)	0.0042 (16)
C3	0.034 (3)	0.040 (2)	0.021 (2)	0.020 (2)	−0.0073 (18)	−0.0048 (17)
C4	0.036 (3)	0.029 (2)	0.029 (2)	0.019 (2)	−0.0023 (18)	−0.0014 (17)
C5	0.025 (2)	0.028 (2)	0.0209 (19)	0.0144 (18)	0.0008 (16)	0.0049 (16)
C6	0.028 (2)	0.035 (2)	0.022 (2)	0.0157 (19)	0.0005 (17)	0.0052 (17)
C7	0.022 (2)	0.029 (2)	0.025 (2)	0.0122 (18)	0.0032 (17)	0.0081 (17)

Geometric parameters (Å, º)

Co1—O4	2.074 (2)	O5—H51	0.78 (5)
Co1—O4^i	2.074 (2)	O5—H52	0.78 (5)
Co1—O5^i	2.088 (3)	N1—C1	1.338 (5)
Co1—O5	2.088 (3)	N1—C5	1.346 (5)
Co1—N1^i	2.132 (3)	C1—C2	1.376 (5)
Co1—N1	2.132 (3)	C1—H1	0.9300
O1—C6	1.228 (5)	C2—C3	1.379 (5)
O2—C6	1.293 (5)	C2—C6	1.493 (5)
O2—O1^ii	2.643 (4)	C3—C4	1.380 (6)
O2—H2	0.8200	C3—H3	0.9300
O3—C7	1.231 (5)	C4—C5	1.373 (5)
O4—C7	1.266 (5)	C4—H4	0.9300
O5—O3^iii	2.688 (4)	C5—C7	1.521 (5)
O5—O4^iv	2.712 (4)
O4—Co1—O4^i	180	O4^iv—O5—H52	14 (3)
O4—Co1—O5^i	89.55 (12)	H51—O5—H52	112 (5)
O4^i—Co1—O5^i	90.45 (12)	C1—N1—C5	118.0 (3)
O4—Co1—O5	90.45 (12)	C1—N1—Co1	130.1 (3)
O4^i—Co1—O5	89.55 (12)	C5—N1—Co1	111.8 (2)
O5^i—Co1—O5	180	N1—C1—C2	122.2 (3)
O4—Co1—N1^i	101.17 (11)	N1—C1—H1	118.9
O4^i—Co1—N1^i	78.83 (11)	C2—C1—H1	118.9
O5^i—Co1—N1^i	88.59 (13)	C1—C2—C3	119.3 (3)
O5—Co1—N1^i	91.41 (13)	C1—C2—C6	122.1 (3)
O4—Co1—N1	78.83 (11)	C3—C2—C6	118.6 (3)
O4^i—Co1—N1	101.17 (11)	C2—C3—C4	118.9 (4)
O5^i—Co1—N1	91.41 (13)	C2—C3—H3	120.6
O5—Co1—N1	88.59 (13)	C4—C3—H3	120.6
N1^i—Co1—N1	180	C5—C4—C3	118.6 (4)
C6—O2—O1^ii	111.4 (2)	C5—C4—H4	120.7
C6—O2—H2	109.5	C3—C4—H4	120.7
O1^ii—O2—H2	1.9	N1—C5—C4	122.9 (3)
C7—O4—Co1	116.8 (2)	N1—C5—C7	116.0 (3)
Co1—O5—O3^iii	107.48 (16)	C4—C5—C7	121.1 (3)
Co1—O5—O4^iv	111.25 (14)	O1—C6—O2	124.8 (4)
O3^iii—O5—O4^iv	136.74 (15)	O1—C6—C2	120.5 (4)
Co1—O5—H51	116 (4)	O2—C6—C2	114.7 (3)
O3^iii—O5—H51	11 (4)	O3—C7—O4	126.6 (4)
O4^iv—O5—H51	126 (4)	O3—C7—C5	117.2 (3)
Co1—O5—H52	123 (4)	O4—C7—C5	116.2 (3)
O3^iii—O5—H52	123 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···O1^ii	0.82	1.82	2.643 (4)	177
O5—H51···O3^iii	0.78 (5)	1.93 (5)	2.688 (4)	165 (5)
O5—H52···O4^iv	0.78 (5)	1.96 (5)	2.712 (4)	160 (5)

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