catena-Poly­[[[tetra­aqua­cobalt(II)]-μ-pyrazine] phthalate]

The Co atom, the pyrazine heterocycle and the phthalate dianion are in special positions in the crystal structure of the title compound, [Co(C₄H₄N₂)(H₂O)₄](C₈H₄O₄); the Co atom and the N-heterocycle are located on sites of mmm symmetry, whereas the dianion is disordered over a 2mm site. The four water ligands constitute a square plane surrounding the Co atom, and the other two coordination sites are occupied by the N atoms of two different N-heterocycles. The cationic entity propagates as a linear μ-pyrazine-bridged chain that runs along the a axis of the orthorhombic unit cell. The dianion interacts with the Co atom through hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.011 Å
• R factor = 0.096
• wR factor = 0.297
• Data-to-parameter ratio = 10.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set          ?

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.437     0.708
            Tmin' and Tmax expected:      0.556     0.708
            RR' =      0.785
            Please check that your absorption correction is appropriate.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.297
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.50 Sigma
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.77
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         C3
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         H2
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         H3
PLAT084_ALERT_2_C High R2 Value ..................................       0.30
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT301_ALERT_3_C Main Residue  Disorder .........................      18.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          5
            N1  -CO1 -N1  -C4    180.00  0.00   9.666   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         10
            N1  -CO1 -N1  -C4      0.00  0.00   9.666   1.555   1.555   3.566
PLAT752_ALERT_4_C Angle   Calc       90.00, Rep   90.00(10) ......  Senseless su
              O1W  -CO1  -N1      1.555   1.555   1.555

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 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: difference Fourier synthesis, with Co at (1/2, 1/2, 1/2); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[[tetraaquacobalt(II)]-µ-pyrazine] phthalate]

Crystal data

[Co(C4H4N2)(H2O)4](C8H4O4)	Dx = 1.794 Mg m^−3
Mr = 375.20	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Immm	Cell parameters from 2933 reflections
a = 7.1791 (5) Å	θ = 2.9–28.4°
b = 9.4033 (6) Å	µ = 1.28 mm^−1
c = 10.2886 (7) Å	T = 298 K
V = 694.55 (8) Å^3	Prism, orange
Z = 2	0.45 × 0.28 × 0.27 mm
F(000) = 386

Data collection

Bruker APEX area-detector diffractometer	480 independent reflections
Radiation source: fine-focus sealed tube	472 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.053
φ and ω scans	θmax = 27.5°, θmin = 2.9°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→9
Tmin = 0.437, Tmax = 0.708	k = −12→11
2970 measured reflections	l = −13→13

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)] = 0.096	H-atom parameters constrained
wR(F^2) = 0.297	w = 1/[σ^2(Fo^2) + (0.1108P)^2 + 25.7589P] where P = (Fo^2 + 2Fc^2)/3
S = 1.23	(Δ/σ)max = 0.001
480 reflections	Δρmax = 1.67 e Å^−3
47 parameters	Δρmin = −1.59 e Å^−3
8 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.05 (2)

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Co1	0.5000	0.5000	0.5000	0.018 (1)
O1w	0.5000	0.652 (1)	0.6442 (9)	0.035 (2)
O1	0.216 (2)	0.618 (1)	0.826 (1)	0.038 (3)	0.50
N1	0.193 (2)	0.5000	0.5000	0.026 (3)
C1	0.0000	0.5000	0.9321 (5)	0.043 (5)
C2	−0.166 (1)	0.5000	0.8598 (7)	0.046 (4)
C3	−0.336 (2)	0.5000	0.9316 (5)	0.052 (9)	0.50
C4	0.095 (2)	0.381 (1)	0.5000	0.033 (3)
H1w	0.4014	0.6486	0.6844	0.042*
H2	−0.1648	0.5000	0.7694	0.056*	0.50
H3	−0.4491	0.5000	0.8872	0.062*	0.50
H4	0.1580	0.2947	0.5000	0.040*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.013 (2)	0.020 (2)	0.022 (2)	0.000	0.000	0.000
O1w	0.037 (5)	0.034 (5)	0.033 (5)	0.000	0.000	−0.007 (4)
O1	0.027 (7)	0.036 (7)	0.051 (8)	0.003 (5)	0.021 (6)	−0.001 (6)
N1	0.016 (6)	0.032 (7)	0.030 (7)	0.000	0.000	0.000
C1	0.08 (2)	0.018 (8)	0.03 (1)	0.000	0.000	0.000
C2	0.07 (1)	0.035 (7)	0.032 (7)	0.000	−0.018 (7)	0.000
C3	0.08 (2)	0.04 (2)	0.04 (2)	0.000	−0.01 (2)	0.000
C4	0.027 (7)	0.022 (6)	0.052 (8)	0.001 (5)	0.000	0.000

Geometric parameters (Å, º)

Co1—O1w	2.062 (9)	C1—C2^iv	1.404 (9)
Co1—O1w^i	2.062 (9)	C1—C2	1.404 (9)
Co1—O1w^ii	2.062 (9)	C2—C3	1.43 (1)
Co1—O1w^iii	2.062 (9)	C3—C3^vii	1.41 (1)
Co1—N1	2.20 (1)	C4—C4^viii	1.37 (3)
Co1—N1^ii	2.20 (1)	O1w—H1w	0.82
O1—C2^iv	1.21 (1)	C2—H2	0.93
N1—C4	1.32 (1)	C3—H3	0.93
N1—C4^v	1.32 (1)	C4—H4	0.93
C1—C1^vi	1.40 (1)
O1w—Co1—O1w^i	88.0 (6)	C4—N1—Co1	122.2 (7)
O1w—Co1—O1w^ii	180.0 (1)	C4^v—N1—Co1	122.2 (7)
O1w—Co1—O1w^iii	92.0 (6)	C1^vi—C1—C2^iv	122.0 (4)
O1w—Co1—N1	90.0 (1)	C1^vi—C1—C2	122.0 (4)
O1w—Co1—N1^ii	90.0 (1)	C2^iv—C1—C2	116.0 (8)
O1w^i—Co1—O1w^ii	92.0 (6)	C1—C2—C3	116.9 (7)
O1w^i—Co1—O1w^iii	180.0 (1)	C3^vii—C3—C2	121.1 (4)
O1w^i—Co1—N1	90.0 (1)	N1—C4—C4^viii	122.2 (7)
O1w^i—Co1—N1^ii	90.0 (1)	Co1—O1w—H1w	109.5
O1w^ii—Co1—O1w^iii	88.0 (6)	C1—C2—H2	121.6
O1w^ii—Co1—N1	90.0 (1)	C3—C2—H2	121.6
O1w^ii—Co1—N1^ii	90.0 (1)	C3^vii—C3—H3	119.4
O1w^iii—Co1—N1	90.0 (1)	C2—C3—H3	119.4
O1w^iii—Co1—N1^ii	90.0 (1)	N1—C4—H4	118.9
N1—Co1—N1^ii	180.0 (1)	C4^viii—C4—H4	118.9
C4—N1—C4^v	116 (2)
O1w^ii—Co1—N1—C4	46.0 (3)	O1w^iii—Co1—N1—C4^v	−46.0 (3)
O1w—Co1—N1—C4	−134.0 (3)	N1^ii—Co1—N1—C4^v	0.0
O1w^i—Co1—N1—C4	−46.0 (3)	C1^vi—C1—C2—C3	0.0 (1)
O1w^iii—Co1—N1—C4	134.0 (3)	C2^iv—C1—C2—C3	180.0 (1)
N1^ii—Co1—N1—C4	180.0	C1—C2—C3—C3^vii	0.0 (1)
O1w^ii—Co1—N1—C4^v	−134.0 (3)	C4^v—N1—C4—C4^viii	0.0
O1w—Co1—N1—C4^v	46.0 (3)	Co1—N1—C4—C4^viii	180.0
O1w^i—Co1—N1—C4^v	134.0 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w···O1	0.82	2.00	2.79 (1)	162