Tetra­aquabis(isonicotinamide-κN)cobalt(II) terephthalate dihydrate

Gao, G.-G.; Liu, B.; Li, C.-B.; Che, G.-B.

doi:10.1107/S1600536806047763

Tetraaquabis(isonicotinamide-κN)cobalt(II) terephthalate dihydrate

G.-G. Gao, B. Liu, C.-B. Li and G.-B. Che

In the title compound, [Co(C₆H₆N₂O)₂(H₂O)₄](C₈H₄O₄)·2H₂O, the Co^II atom (site symmetry $\overline{1}$ ) exhibits a slightly distorted trans-CoN₂O₄ octahedral coordination geometry arising from two N-bonded isonicotinamide molecules and four O atoms of water molecules. The uncoordinated centrosymmetric terephthalate anion and uncoordinated water molecules interact with the cation by way of O—H

O and N—H

O hydrogen bonds, generating a three-dimensional network.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806047763/hb2199sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806047763/hb2199Isup2.hkl Contains datablock I

CCDC reference: 629888

checkCIF report

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R factor = 0.036
wR factor = 0.075
Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98

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

   0 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
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

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: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97.

Tetraaqua(diisonicotinamide)cobalt(II) terephthalate dihydrate top

Crystal data top

[Co(C₆H₆N₂O)₂(H₂O)₄](C₈H₄O₄)·2H₂O	Z = 1
M_r = 575.39	F(000) = 299
Triclinic, P1	D_x = 1.574 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.4962 (8) Å	Cell parameters from 6347 reflections
b = 9.7585 (12) Å	θ = 1.8–26.0°
c = 11.0145 (14) Å	µ = 0.78 mm⁻¹
α = 105.270 (2)°	T = 296 K
β = 103.908 (2)°	Block, light pink
γ = 106.532 (2)°	0.27 × 0.10 × 0.09 mm
V = 607.06 (13) Å³

Data collection top

Bruker APEX CCD area-detector diffractometer	2329 independent reflections
Radiation source: fine-focus sealed tube	2091 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.031
ω and φ scans	θ_max = 26.0°, θ_min = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −8→7
T_min = 0.910, T_max = 0.940	k = −9→12
3427 measured reflections	l = −13→13

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.036	Hydrogen site location: difmap and geom
wR(F²) = 0.075	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.0537P)² + 0.1097P] where P = (F_o² + 2F_c²)/3
2329 reflections	(Δ/σ)_max < 0.001
168 parameters	Δρ_max = 0.30 e Å⁻³
0 restraints	Δρ_min = −0.37 e Å⁻³

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq
Co1	0.5000	0.5000	0.5000	0.03491 (15)
O1	0.2464 (3)	1.17044 (19)	0.64681 (19)	0.0587 (5)
O2	0.2047 (2)	0.59417 (17)	0.78812 (16)	0.0485 (4)
O3	0.5672 (3)	0.63155 (18)	0.88307 (16)	0.0482 (4)
O1w	0.7446 (2)	0.58526 (15)	0.42219 (14)	0.0390 (3)
H1w	0.7918	0.6794	0.4317	0.047*
H2w	0.7991	0.5261	0.3808	0.047*
O2w	0.2449 (2)	0.43736 (17)	0.31225 (14)	0.0444 (4)
H3w	0.3003	0.4224	0.2479	0.053*
H4w	0.0913	0.4115	0.2826	0.053*
O3w	0.9223 (3)	0.6579 (2)	0.0985 (2)	0.0758 (6)
H5w	0.8653	0.5884	0.1370	0.159 (19)*
H6w	0.8038	0.6579	0.0407	0.100 (12)*
N1	0.4897 (2)	0.72550 (14)	0.57358 (13)	0.0368 (4)
N2	0.6010 (2)	1.28402 (14)	0.80159 (13)	0.0504 (5)
H1n	0.7387	1.2778	0.8450	0.060*
H2n	0.5698	1.3690	0.8269	0.060*
C1	0.6764 (3)	0.8524 (2)	0.6503 (2)	0.0393 (5)
H1A	0.8171	0.8422	0.6735	0.047*
C2	0.6702 (3)	0.9965 (2)	0.6963 (2)	0.0389 (5)
H2A	0.8037	1.0805	0.7493	0.047*
C3	0.4619 (3)	1.0142 (2)	0.66245 (19)	0.0340 (4)
C4	0.4298 (4)	1.1642 (2)	0.7040 (2)	0.0410 (5)
C5	0.2710 (4)	0.8859 (2)	0.5814 (2)	0.0420 (5)
H5A	0.1292	0.8939	0.5543	0.050*
C6	0.2911 (4)	0.7461 (2)	0.5408 (2)	0.0444 (5)
H6A	0.1594	0.6608	0.4876	0.053*
C7	0.4059 (4)	0.6791 (2)	0.8652 (2)	0.0380 (5)
C8	0.4540 (3)	0.8449 (2)	0.93672 (19)	0.0346 (4)
C9	0.2790 (4)	0.9004 (2)	0.9280 (2)	0.0432 (5)
H9A	0.1291	0.8333	0.8795	0.052*
C10	0.3236 (4)	1.0532 (2)	0.9900 (2)	0.0428 (5)
H10A	0.2040	1.0884	0.9827	0.051*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0240 (2)	0.0273 (2)	0.0433 (3)	0.00986 (16)	0.00392 (16)	0.00341 (16)
O1	0.0466 (10)	0.0399 (9)	0.0845 (13)	0.0233 (8)	0.0101 (9)	0.0175 (9)
O2	0.0322 (8)	0.0375 (8)	0.0569 (10)	0.0113 (7)	0.0050 (7)	−0.0013 (7)
O3	0.0417 (8)	0.0473 (9)	0.0474 (9)	0.0236 (7)	0.0054 (7)	0.0052 (7)
O1w	0.0284 (7)	0.0259 (7)	0.0535 (9)	0.0095 (6)	0.0099 (6)	0.0041 (6)
O2w	0.0298 (7)	0.0508 (9)	0.0441 (8)	0.0172 (7)	0.0055 (6)	0.0079 (7)
O3w	0.0484 (11)	0.0716 (13)	0.0853 (14)	0.0055 (10)	−0.0039 (10)	0.0364 (12)
N1	0.0271 (9)	0.0306 (9)	0.0439 (10)	0.0098 (7)	0.0058 (7)	0.0062 (7)
N2	0.0568 (12)	0.0311 (10)	0.0542 (12)	0.0181 (9)	0.0102 (10)	0.0074 (9)
C1	0.0279 (10)	0.0356 (11)	0.0466 (12)	0.0125 (9)	0.0052 (9)	0.0083 (9)
C2	0.0313 (11)	0.0304 (10)	0.0420 (11)	0.0066 (8)	0.0046 (9)	0.0052 (9)
C3	0.0370 (11)	0.0311 (10)	0.0351 (10)	0.0136 (9)	0.0125 (8)	0.0128 (8)
C4	0.0459 (13)	0.0333 (11)	0.0452 (12)	0.0163 (10)	0.0155 (10)	0.0143 (9)
C5	0.0290 (10)	0.0366 (11)	0.0551 (13)	0.0137 (9)	0.0078 (9)	0.0122 (10)
C6	0.0259 (10)	0.0324 (11)	0.0600 (14)	0.0087 (9)	0.0037 (9)	0.0055 (10)
C7	0.0359 (11)	0.0391 (12)	0.0359 (11)	0.0149 (9)	0.0099 (9)	0.0096 (9)
C8	0.0333 (10)	0.0356 (11)	0.0309 (10)	0.0114 (9)	0.0098 (8)	0.0083 (8)
C9	0.0292 (10)	0.0386 (12)	0.0486 (13)	0.0088 (9)	0.0053 (9)	0.0064 (10)
C10	0.0316 (11)	0.0403 (12)	0.0503 (12)	0.0154 (9)	0.0081 (9)	0.0096 (10)

Geometric parameters (Å, º) top

Co1—O1w	2.0564 (14)	N2—H1n	0.9344
Co1—O2w	2.1230 (14)	N2—H2n	0.8988
Co1—N1	2.1620 (13)	C1—C2	1.378 (3)
Co1—O1wⁱ	2.0564 (14)	C1—H1A	0.9300
Co1—O2wⁱ	2.1230 (14)	C2—C3	1.387 (3)
Co1—N1ⁱ	2.1620 (13)	C2—H2A	0.9300
O1—C4	1.233 (3)	C3—C5	1.377 (3)
C7—O2	1.263 (2)	C3—C4	1.505 (3)
C7—O3	1.256 (3)	C5—C6	1.373 (3)
O1w—H1w	0.8500	C5—H5A	0.9300
O1w—H2w	0.8501	C6—H6A	0.9300
O2w—H3w	0.8675	C7—C8	1.503 (3)
O2w—H4w	0.9065	C8—C9	1.385 (3)
O3w—H5w	0.9275	C8—C10ⁱⁱ	1.388 (3)
O3w—H6w	0.8733	C9—C10	1.378 (3)
N1—C6	1.340 (2)	C9—H9A	0.9300
N1—C1	1.349 (2)	C10—H10A	0.9300
N2—C4	1.335 (2)

O1w—Co1—O1wⁱ	180.0	N1—C1—H1A	118.1
O1w—Co1—O2w	89.18 (6)	C2—C1—H1A	118.1
O1wⁱ—Co1—O2w	90.82 (6)	C1—C2—C3	119.00 (19)
O1w—Co1—O2wⁱ	90.82 (6)	C1—C2—H2A	120.5
O1wⁱ—Co1—O2wⁱ	89.18 (6)	C3—C2—H2A	120.5
O2w—Co1—O2wⁱ	180.0	C5—C3—C2	117.75 (18)
O1w—Co1—N1ⁱ	90.60 (5)	C5—C3—C4	117.39 (18)
O1wⁱ—Co1—N1ⁱ	89.40 (5)	C2—C3—C4	124.83 (19)
O2w—Co1—N1ⁱ	86.68 (5)	O1—C4—N2	123.20 (19)
O2wⁱ—Co1—N1ⁱ	93.32 (5)	O1—C4—C3	118.46 (19)
O1w—Co1—N1	89.40 (5)	N2—C4—C3	118.34 (18)
O1wⁱ—Co1—N1	90.60 (5)	C6—C5—C3	119.68 (19)
O2w—Co1—N1	93.32 (5)	C6—C5—H5A	120.2
O2wⁱ—Co1—N1	86.68 (5)	C3—C5—H5A	120.2
N1ⁱ—Co1—N1	180.0	N1—C6—C5	123.75 (18)
Co1—O1w—H1w	120.3	N1—C6—H6A	118.1
Co1—O1w—H2w	119.7	C5—C6—H6A	118.1
H1w—O1w—H2w	120.0	O3—C7—O2	122.94 (19)
Co1—O2w—H3w	110.8	O3—C7—C8	118.85 (18)
Co1—O2w—H4w	135.6	O2—C7—C8	118.21 (18)
H3w—O2w—H4w	113.0	C9—C8—C10ⁱⁱ	118.56 (19)
H5w—O3w—H6w	106.2	C9—C8—C7	120.97 (18)
C6—N1—C1	116.07 (15)	C10ⁱⁱ—C8—C7	120.45 (19)
C6—N1—Co1	120.24 (12)	C10—C9—C8	121.0 (2)
C1—N1—Co1	123.67 (11)	C10—C9—H9A	119.5
C4—N2—H1n	122.5	C8—C9—H9A	119.5
C4—N2—H2n	114.9	C9—C10—C8ⁱⁱ	120.4 (2)
H1n—N2—H2n	122.3	C9—C10—H10A	119.8
N1—C1—C2	123.72 (18)	C8ⁱⁱ—C10—H10A	119.8

O1w—Co1—N1—C6	125.32 (15)	C5—C3—C4—N2	167.58 (18)
O1wⁱ—Co1—N1—C6	−54.68 (15)	C2—C3—C4—N2	−14.5 (3)
O2w—Co1—N1—C6	36.18 (16)	C2—C3—C5—C6	2.0 (3)
O2wⁱ—Co1—N1—C6	−143.82 (16)	C4—C3—C5—C6	−179.9 (2)
O1w—Co1—N1—C1	−52.96 (15)	C1—N1—C6—C5	−0.3 (3)
O1wⁱ—Co1—N1—C1	127.04 (15)	Co1—N1—C6—C5	−178.76 (18)
O2w—Co1—N1—C1	−142.10 (15)	C3—C5—C6—N1	−1.2 (4)
O2wⁱ—Co1—N1—C1	37.90 (15)	O3—C7—C8—C9	−175.22 (19)
C6—N1—C1—C2	1.1 (3)	O2—C7—C8—C9	5.7 (3)
Co1—N1—C1—C2	179.40 (16)	O3—C7—C8—C10ⁱⁱ	6.6 (3)
N1—C1—C2—C3	−0.2 (3)	O2—C7—C8—C10ⁱⁱ	−172.5 (2)
C1—C2—C3—C5	−1.4 (3)	C10ⁱⁱ—C8—C9—C10	0.3 (4)
C1—C2—C3—C4	−179.3 (2)	C7—C8—C9—C10	−177.9 (2)
C5—C3—C4—O1	−12.1 (3)	C8—C9—C10—C8ⁱⁱ	−0.3 (4)
C2—C3—C4—O1	165.8 (2)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n···O3wⁱⁱⁱ	0.93	2.00	2.856 (2)	152
O1w—H1w···O1^iv	0.85	1.93	2.676 (2)	146
O1w—H2w···O2ⁱ	0.85	1.91	2.664 (2)	147
O2w—H3w···O3ⁱ	0.87	1.88	2.746 (2)	172
O2w—H4w···O2^v	0.91	1.87	2.757 (2)	165
O3w—H5w···O2ⁱ	0.93	2.13	3.041 (3)	166
O3w—H6w···O3^vi	0.87	1.92	2.780 (2)	167

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

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