A one-dimensional coordination polymer: catena-poly­[[tri­aqua­pyridine­cobalt(II)]-μ-sulfato]

In the structure of [Co(C₅H₅N)(H₂O)₃SO₄]_n, a one-dimensional coordination polymer, each Co^II atom is octahedrally coordinated by two O atoms of two different sulfate ions, a pyridine mol­ecule and three water mol­ecules. The polymeric chains are connected by weak intermolecular O—H...O hydrogen-bonding interactions to give a two-dimensional structure.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.023
• wR factor = 0.053
• Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?

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:   C5 H11 Co1 N1 O7 S1
            Atom count from _chemical_formula_moiety:

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

   2 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997b); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997b); molecular graphics: SHELXTL (Sheldrick, 1997a); software used to prepare material for publication: SHELXTL.

(I)

Crystal data

[Co(SO4)(C5H5N)(H2O)3]	F(000) = 588
Mr = 288.14	Dx = 1.948 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 642 reflections
a = 11.951 (4) Å	θ = 3.2–19.9°
b = 7.639 (2) Å	µ = 1.98 mm^−1
c = 11.507 (4) Å	T = 293 K
β = 110.711 (4)°	Block, red
V = 982.7 (5) Å^3	0.30 × 0.20 × 0.20 mm
Z = 4

Data collection

Bruker SMART CCD area-detector diffractometer	1988 independent reflections
Radiation source: fine-focus sealed tube	1710 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.024
ω scans	θmax = 26.4°, θmin = 3.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −14→14
Tmin = 0.599, Tmax = 0.674	k = −9→8
5362 measured reflections	l = −9→14

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)] = 0.023	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.053	w = 1/[σ^2(Fo^2) + (0.0208P)^2 + 0.4534P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max < 0.001
1988 reflections	Δρmax = 0.29 e Å^−3
161 parameters	Δρmin = −0.31 e Å^−3
6 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: 0.0271 (15)

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	0.34920 (2)	0.09860 (3)	0.28966 (2)	0.01668 (11)
C1	0.0948 (2)	0.1659 (3)	0.1201 (2)	0.0401 (6)
H1A	0.1322	0.1930	0.0640	0.048*
C2	−0.0286 (2)	0.1750 (4)	0.0807 (3)	0.0552 (8)
H2A	−0.0730	0.2070	−0.0006	0.066*
C3	−0.0847 (2)	0.1366 (4)	0.1622 (3)	0.0575 (8)
H3A	−0.1676	0.1420	0.1375	0.069*
C4	−0.0167 (2)	0.0900 (4)	0.2809 (3)	0.0531 (8)
H4A	−0.0527	0.0631	0.3383	0.064*
C5	0.1058 (2)	0.0832 (3)	0.3143 (3)	0.0400 (6)
H5A	0.1514	0.0519	0.3954	0.048*
N1	0.16198 (15)	0.1198 (2)	0.23527 (17)	0.0274 (4)
O1	0.35842 (12)	0.32220 (17)	0.18198 (12)	0.0231 (3)
O2	0.26652 (13)	0.60709 (19)	0.15420 (15)	0.0321 (4)
O3	0.46284 (11)	0.57460 (18)	0.14977 (12)	0.0217 (3)
O4	0.43033 (13)	0.53829 (19)	0.34286 (13)	0.0274 (3)
O5	0.32967 (14)	−0.04913 (19)	0.12827 (13)	0.0256 (3)
O6	0.37299 (15)	0.24955 (19)	0.44664 (14)	0.0292 (3)
O7	0.35009 (13)	−0.12629 (19)	0.39569 (13)	0.0230 (3)
S1	0.37771 (4)	0.51107 (6)	0.20813 (4)	0.01653 (13)
H7A	0.368 (2)	−0.219 (2)	0.373 (2)	0.042 (8)*
H6B	0.376 (2)	0.232 (3)	0.5182 (12)	0.049 (8)*
H5C	0.3935 (16)	−0.058 (4)	0.117 (3)	0.061 (10)*
H6A	0.391 (2)	0.3498 (18)	0.439 (3)	0.052 (9)*
H5B	0.310 (2)	−0.1519 (17)	0.132 (3)	0.048 (8)*
H7B	0.387 (2)	−0.116 (4)	0.4697 (11)	0.051 (9)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.01785 (15)	0.01505 (15)	0.01715 (15)	0.00038 (10)	0.00618 (10)	−0.00008 (10)
C1	0.0288 (12)	0.0475 (14)	0.0380 (14)	0.0038 (11)	0.0045 (10)	0.0005 (12)
C2	0.0297 (13)	0.0629 (18)	0.0561 (17)	0.0097 (13)	−0.0057 (13)	−0.0039 (15)
C3	0.0217 (12)	0.0521 (17)	0.094 (2)	0.0065 (12)	0.0152 (14)	−0.0044 (16)
C4	0.0362 (14)	0.0506 (16)	0.084 (2)	0.0019 (12)	0.0351 (15)	0.0029 (16)
C5	0.0328 (12)	0.0449 (15)	0.0470 (15)	0.0044 (11)	0.0201 (11)	0.0052 (12)
N1	0.0216 (9)	0.0257 (9)	0.0333 (10)	0.0015 (7)	0.0079 (8)	0.0006 (8)
O1	0.0364 (8)	0.0131 (7)	0.0207 (7)	−0.0020 (6)	0.0113 (6)	−0.0011 (6)
O2	0.0250 (7)	0.0259 (8)	0.0494 (10)	0.0087 (6)	0.0181 (7)	0.0081 (7)
O3	0.0198 (7)	0.0278 (7)	0.0184 (7)	−0.0034 (6)	0.0080 (5)	0.0024 (6)
O4	0.0427 (9)	0.0238 (7)	0.0196 (7)	−0.0089 (6)	0.0160 (6)	−0.0053 (6)
O5	0.0302 (9)	0.0195 (8)	0.0253 (8)	0.0003 (6)	0.0075 (7)	−0.0024 (6)
O6	0.0517 (10)	0.0195 (8)	0.0209 (8)	−0.0057 (7)	0.0185 (7)	−0.0018 (6)
O7	0.0297 (8)	0.0196 (8)	0.0192 (7)	0.0009 (6)	0.0079 (6)	−0.0012 (6)
S1	0.0197 (2)	0.0131 (2)	0.0195 (2)	−0.00078 (17)	0.01018 (18)	−0.00060 (18)

Geometric parameters (Å, º)

Co1—O6	2.0762 (16)	C4—H4A	0.93
Co1—O7	2.1050 (15)	C5—N1	1.338 (3)
Co1—N1	2.1056 (18)	C5—H5A	0.93
Co1—O3^i	2.1114 (14)	O1—S1	1.4752 (14)
Co1—O5	2.1144 (16)	O2—S1	1.4511 (15)
Co1—O1	2.1358 (14)	O3—S1	1.4849 (14)
C1—N1	1.332 (3)	O3—Co1^ii	2.1114 (14)
C1—C2	1.383 (3)	O4—S1	1.4673 (15)
C1—H1A	0.93	O5—H5C	0.82 (1)
C2—C3	1.363 (4)	O5—H5B	0.82 (1)
C2—H2A	0.93	O6—H6B	0.82 (1)
C3—C4	1.367 (4)	O6—H6A	0.81 (1)
C3—H3A	0.93	O7—H7A	0.81 (1)
C4—C5	1.377 (4)	O7—H7B	0.81 (1)
O6—Co1—O7	88.73 (6)	C3—C4—H4A	120.4
O6—Co1—N1	91.15 (7)	C5—C4—H4A	120.4
O7—Co1—N1	91.26 (6)	N1—C5—C4	122.8 (3)
O6—Co1—O3^i	87.63 (6)	N1—C5—H5A	118.6
O7—Co1—O3^i	87.19 (5)	C4—C5—H5A	118.6
N1—Co1—O3^i	178.05 (6)	C1—N1—C5	117.5 (2)
O6—Co1—O5	177.86 (6)	C1—N1—Co1	121.32 (16)
O7—Co1—O5	92.86 (6)	C5—N1—Co1	121.21 (16)
N1—Co1—O5	90.25 (7)	S1—O1—Co1	134.44 (8)
O3^i—Co1—O5	91.01 (6)	S1—O3—Co1^ii	134.28 (8)
O6—Co1—O1	92.37 (6)	Co1—O5—H5C	112 (2)
O7—Co1—O1	176.61 (6)	Co1—O5—H5B	114.1 (19)
N1—Co1—O1	91.92 (6)	H5C—O5—H5B	103 (3)
O3^i—Co1—O1	89.65 (5)	Co1—O6—H6B	136.4 (19)
O5—Co1—O1	85.96 (6)	Co1—O6—H6A	113 (2)
N1—C1—C2	122.5 (3)	H6B—O6—H6A	110 (3)
N1—C1—H1A	118.7	Co1—O7—H7A	118.1 (19)
C2—C1—H1A	118.7	Co1—O7—H7B	115 (2)
C3—C2—C1	119.4 (3)	H7A—O7—H7B	108 (3)
C3—C2—H2A	120.3	O2—S1—O4	111.45 (9)
C1—C2—H2A	120.3	O2—S1—O1	110.71 (9)
C2—C3—C4	118.7 (2)	O4—S1—O1	109.38 (8)
C2—C3—H3A	120.6	O2—S1—O3	108.16 (9)
C4—C3—H3A	120.6	O4—S1—O3	108.99 (8)
C3—C4—C5	119.1 (3)	O1—S1—O3	108.06 (8)
N1—C1—C2—C3	0.4 (4)	O7—Co1—N1—C5	37.84 (18)
C1—C2—C3—C4	0.0 (4)	O5—Co1—N1—C5	130.71 (18)
C2—C3—C4—C5	0.0 (4)	O1—Co1—N1—C5	−143.32 (18)
C3—C4—C5—N1	−0.3 (4)	O6—Co1—O1—S1	1.58 (12)
C2—C1—N1—C5	−0.7 (4)	N1—Co1—O1—S1	92.81 (12)
C2—C1—N1—Co1	177.7 (2)	O3^i—Co1—O1—S1	−86.03 (12)
C4—C5—N1—C1	0.6 (4)	O5—Co1—O1—S1	−177.07 (12)
C4—C5—N1—Co1	−177.78 (19)	Co1—O1—S1—O2	−105.40 (13)
O6—Co1—N1—C1	130.75 (18)	Co1—O1—S1—O4	17.79 (14)
O7—Co1—N1—C1	−140.50 (18)	Co1—O1—S1—O3	136.32 (11)
O5—Co1—N1—C1	−47.63 (18)	Co1^ii—O3—S1—O2	149.50 (11)
O1—Co1—N1—C1	38.33 (18)	Co1^ii—O3—S1—O4	28.18 (14)
O6—Co1—N1—C5	−50.91 (18)	Co1^ii—O3—S1—O1	−90.60 (12)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5B···O2^iii	0.82 (1)	1.95 (2)	2.777 (2)	176 (3)
O5—H5C···O4^i	0.82 (1)	2.12 (2)	2.848 (3)	148 (3)
O6—H6A···O4	0.81 (1)	1.97 (2)	2.709 (2)	151 (3)
O6—H6B···O1^iv	0.82 (1)	2.01 (2)	2.828 (2)	172 (2)
O7—H7A···O4^iii	0.81 (1)	2.07 (2)	2.875 (2)	171 (2)
O7—H7B···O3^iv	0.81 (1)	1.97 (1)	2.781 (2)	174 (2)

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