catena-Poly­[[tri­aqua­cobalt(II)]-μ-2,3-pyridine­di­carboxyl­ato-κ²O²:O³]

The structure of the title one-dimensional coordination polymer, [Co(C₇H₃NO₄)(H₂O)₃]_n, contains a Co^II ion, a pyridine-2,3-di­carboxyl­ate dianion and three water mol­ecules in the asymmetric unit. The coordination polymer forms a one-dimensional zigzag chain structure along the c axis. The chains are interconnected by O—H...O hydrogen bonds into a three-dimensional framework.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.006 Å
• R factor = 0.035
• wR factor = 0.068
• Data-to-parameter ratio = 9.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1#     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.87(3), Rep   1.870(10) ......       3.00 su-Rat
              H1#  -O4      1.555   3.565

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C7 H9 Co1 N1 O7
            Atom count from _chemical_formula_moiety:
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _reflns_number_total               1480
           Count of symmetry unique reflns          862
           Completeness (_total/calc)            171.69%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       618
           Fraction of Friedel pairs measured     0.717
           Are heavy atom types Z>Si present          yes

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

   5 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
   0 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: R3m Software (Siemens, 1990); cell refinement: R3m Software; data reduction: R3m Software; 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.

catena-Poly[[triaquacobalt(II)]-µ-2,3-pyridinedicarboxylato-κ²O²:O³]

Crystal data

[Co(C7H3NO4)(H2O)3]	F(000) = 564
Mr = 278.08	Dx = 2.011 Mg m^−3
Orthorhombic, Pca21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2ac	Cell parameters from 25 reflections
a = 16.082 (3) Å	θ = 7.5–15.0°
b = 6.745 (1) Å	µ = 1.89 mm^−1
c = 8.467 (2) Å	T = 298 K
V = 918.4 (3) Å^3	Plate, red
Z = 4	0.28 × 0.20 × 0.04 mm

Data collection

Siemens R3m four-circle diffractometer	1380 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.036
Graphite monochromator	θmax = 25.0°, θmin = 2.5°
ω scans	h = −19→14
Absorption correction: empirical (using intensity measurements) ψ scan (North et al., 1968)	k = −8→8
Tmin = 0.62, Tmax = 0.93	l = −8→10
3513 measured reflections	2 standard reflections every 120 reflections
1480 independent reflections	intensity decay: none

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.035	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.068	w = 1/[σ^2(Fo^2) + (0.0348P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.97	(Δ/σ)max < 0.001
1480 reflections	Δρmax = 0.30 e Å^−3
163 parameters	Δρmin = −0.34 e Å^−3
10 restraints	Absolute structure: Flack (1988); 691 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.06 (2)

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

	x	y	z	Uiso*/Ueq
Co1	0.40344 (3)	0.42124 (7)	0.50000 (8)	0.0205 (2)
O1	0.2857 (2)	0.5111 (4)	0.4437 (4)	0.027 (1)
O2	0.1518 (2)	0.4591 (3)	0.4898 (5)	0.027 (1)
O3	0.0668 (2)	0.2884 (4)	0.7847 (3)	0.024 (1)
O4	0.0570 (2)	0.0870 (4)	0.5801 (4)	0.026 (1)
O1w	0.4560 (2)	0.6767 (4)	0.4040 (4)	0.027 (1)
O2w	0.5235 (2)	0.3047 (4)	0.5730 (4)	0.023 (1)
O3w	0.4104 (2)	0.5760 (5)	0.7089 (3)	0.026 (1)
N1	0.3301 (2)	0.2040 (5)	0.6186 (4)	0.020 (1)
C1	0.2269 (2)	0.4193 (5)	0.5079 (8)	0.022 (1)
C2	0.2485 (3)	0.2468 (6)	0.6107 (5)	0.017 (1)
C3	0.1893 (2)	0.1350 (6)	0.6911 (5)	0.019 (1)
C4	0.0977 (2)	0.1767 (6)	0.6825 (5)	0.019 (1)
C5	0.2166 (3)	−0.0231 (6)	0.7800 (6)	0.026 (1)
C6	0.2994 (3)	−0.0630 (6)	0.7903 (6)	0.026 (1)
C7	0.3541 (3)	0.0533 (6)	0.7062 (5)	0.026 (1)
H1w1	0.489 (2)	0.757 (5)	0.451 (3)	0.033*
H1w2	0.465 (2)	0.682 (6)	0.305 (1)	0.033*
H2w1	0.536 (2)	0.184 (2)	0.553 (5)	0.028*
H2w2	0.568 (1)	0.373 (4)	0.559 (5)	0.028*
H3w1	0.393 (2)	0.538 (6)	0.798 (2)	0.031*
H3w2	0.458 (1)	0.629 (6)	0.716 (4)	0.031*
H5	0.1785	−0.1025	0.8331	0.032*
H6	0.3186	−0.1667	0.8528	0.032*
H7	0.4105	0.0241	0.7116	0.031*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0168 (3)	0.0236 (3)	0.0211 (3)	−0.0015 (2)	0.0002 (3)	0.0019 (3)
O1	0.018 (2)	0.029 (2)	0.034 (2)	−0.002 (1)	−0.002 (1)	0.011 (1)
O2	0.018 (1)	0.032 (2)	0.032 (2)	0.003 (1)	−0.003 (2)	0.011 (2)
O3	0.018 (2)	0.031 (2)	0.023 (2)	0.006 (1)	0.000 (1)	−0.009 (2)
O4	0.021 (2)	0.024 (2)	0.034 (2)	0.001 (1)	−0.005 (1)	−0.005 (1)
O1w	0.031 (2)	0.030 (2)	0.022 (2)	−0.009 (1)	0.001 (1)	0.000 (2)
O2w	0.018 (2)	0.023 (2)	0.028 (2)	0.001 (1)	−0.001 (1)	0.002 (1)
O3w	0.024 (2)	0.032 (2)	0.021 (2)	−0.006 (1)	0.004 (1)	−0.001 (2)
N1	0.016 (2)	0.021 (2)	0.022 (2)	−0.001 (2)	0.001 (2)	0.001 (2)
C1	0.021 (2)	0.025 (2)	0.020 (2)	0.005 (2)	−0.007 (3)	−0.013 (2)
C2	0.014 (2)	0.020 (2)	0.017 (2)	−0.003 (2)	0.001 (2)	−0.002 (2)
C3	0.020 (2)	0.019 (2)	0.017 (2)	0.004 (2)	−0.005 (2)	−0.005 (2)
C4	0.014 (2)	0.019 (2)	0.023 (2)	−0.003 (2)	0.003 (2)	0.008 (2)
C5	0.029 (3)	0.022 (2)	0.029 (3)	−0.002 (2)	0.005 (2)	−0.001 (2)
C6	0.024 (3)	0.021 (2)	0.034 (3)	0.003 (2)	−0.001 (2)	0.009 (2)
C7	0.020 (3)	0.026 (2)	0.031 (3)	0.006 (2)	−0.003 (2)	−0.003 (2)

Geometric parameters (Å, º)

Co1—O1	2.044 (3)	C3—C5	1.378 (6)
Co1—O3^i	2.087 (3)	C3—C4	1.502 (5)
Co1—O1w	2.084 (3)	C5—C6	1.361 (5)
Co1—O2w	2.175 (3)	C6—C7	1.377 (6)
Co1—O3w	2.057 (3)	O1w—H1w1	0.85 (1)
Co1—N1	2.133 (3)	O1w—H1w2	0.85 (1)
O1—C1	1.255 (5)	O2w—H2w1	0.86 (1)
O2—C1	1.246 (4)	O2w—H2w2	0.86 (1)
O3—C4	1.250 (5)	O3w—H3w1	0.85 (1)
O4—C4	1.244 (5)	O3w—H3w2	0.84 (1)
N1—C7	1.316 (5)	C5—H5	0.93
N1—C2	1.344 (5)	C6—H6	0.93
C1—C2	1.494 (6)	C7—H7	0.93
C2—C3	1.392 (6)
O1—Co1—O3^i	97.8 (1)	C3—C2—C1	123.2 (4)
O1—Co1—O1w	92.3 (1)	C5—C3—C2	117.9 (4)
O1—Co1—O2w	174.8 (1)	C5—C3—C4	119.0 (4)
O1—Co1—O3w	95.8 (1)	C2—C3—C4	123.1 (4)
O1—Co1—N1	78.5 (1)	O4—C4—O3	124.5 (4)
O3^i—Co1—O1w	85.5 (1)	O4—C4—C3	117.3 (4)
O3^i—Co1—O2w	83.7 (1)	O3—C4—C3	118.0 (4)
O3^i—Co1—O3w	163.1 (1)	C6—C5—C3	120.0 (4)
O3^i—Co1—N1	104.1 (1)	C5—C6—C7	118.6 (4)
O1w—Co1—O2w	92.9 (1)	N1—C7—C6	123.0 (4)
O1w—Co1—O3w	83.9 (1)	Co1—O1w—H1w1	126 (2)
O1w—Co1—N1	167.4 (1)	Co1—O1w—H1w2	119 (2)
O2w—Co1—O3w	83.7 (1)	H1w1—O1w—H1w2	109 (2)
O2w—Co1—N1	96.3 (1)	Co1—O2w—H2w1	120 (2)
O3w—Co1—N1	88.5 (1)	Co1—O2w—H2w2	120 (3)
C1—O1—Co1	116.8 (3)	H2w1—O2w—H2w2	107 (2)
C4—O3—Co1^ii	140.6 (3)	Co1—O3w—H3w1	127 (3)
C7—N1—C2	118.7 (3)	Co1—O3w—H3w2	109 (3)
C7—N1—Co1	129.3 (3)	H3w1—O3w—H3w2	111 (2)
C2—N1—Co1	111.6 (2)	C6—C5—H5	120.0
O2—C1—O1	124.8 (5)	C3—C5—H5	120.0
O2—C1—C2	117.7 (4)	C5—C6—H6	120.7
O1—C1—C2	117.5 (3)	C7—C6—H6	120.7
N1—C2—C3	121.8 (4)	N1—C7—H7	118.5
N1—C2—C1	115.0 (3)	C6—C7—H7	118.5
O3w—Co1—O1—C1	−81.8 (3)	O2—C1—C2—N1	176.3 (4)
O1w—Co1—O1—C1	−165.9 (3)	O1—C1—C2—N1	−2.3 (6)
O3^i—Co1—O1—C1	108.3 (3)	O2—C1—C2—C3	−2.6 (7)
N1—Co1—O1—C1	5.5 (3)	O1—C1—C2—C3	178.7 (4)
O1—Co1—N1—C7	−179.3 (4)	N1—C2—C3—C5	−0.1 (6)
O3w—Co1—N1—C7	−83.1 (4)	C1—C2—C3—C5	178.8 (4)
O1w—Co1—N1—C7	−135.8 (6)	N1—C2—C3—C4	−178.9 (4)
O3^i—Co1—N1—C7	85.4 (4)	C1—C2—C3—C4	−0.1 (6)
O2w—Co1—N1—C7	0.4 (4)	Co1^ii—O3—C4—O4	163.2 (3)
O1—Co1—N1—C2	−6.4 (2)	Co1^ii—O3—C4—C3	−11.9 (6)
O3w—Co1—N1—C2	89.8 (3)	C5—C3—C4—O4	−86.3 (5)
O1w—Co1—N1—C2	37.1 (7)	C2—C3—C4—O4	92.5 (5)
O3^i—Co1—N1—C2	−101.7 (3)	C5—C3—C4—O3	89.1 (5)
O2w—Co1—N1—C2	173.3 (3)	C2—C3—C4—O3	−92.1 (5)
Co1—O1—C1—O2	177.8 (4)	C2—C3—C5—C6	1.5 (7)
Co1—O1—C1—C2	−3.6 (5)	C4—C3—C5—C6	−179.6 (4)
C7—N1—C2—C3	−0.7 (6)	C3—C5—C6—C7	−2.1 (7)
Co1—N1—C2—C3	−174.5 (3)	C2—N1—C7—C6	0.1 (6)
C7—N1—C2—C1	−179.7 (4)	Co1—N1—C7—C6	172.6 (3)
Co1—N1—C2—C1	6.6 (4)	C5—C6—C7—N1	1.3 (7)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O4^iii	0.85 (1)	1.87 (1)	2.720 (4)	172 (3)
O1w—H1w2···O2w^iv	0.85 (1)	1.98 (1)	2.825 (5)	175 (4)
O2w—H2w2···O2^iii	0.86 (1)	1.86 (1)	2.700 (4)	167 (4)
O2w—H2w1···O4^v	0.86 (1)	1.87 (2)	2.697 (4)	161 (4)
O3w—H3w2···O3^iii	0.84 (1)	1.93 (2)	2.752 (4)	165 (4)
O3w—H3w1···O2^ii	0.85 (1)	1.85 (1)	2.698 (5)	176 (4)

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