catena-Poly[[diaqua­bis[(4-tolyl­sulfan­yl)acetato-κO]cobalt(II)]-μ-4,4′-bipyridine-κ²N:N′]

In the crystal structure of the title complex, [Co(C₉H₉O₂S)₂(C₁₀H₈N₂)(H₂O)₂]_n, a one-dimensional chain is formed in which the Co^II atoms are in a slightly disorted octa­hedral environment, coordinated by two water mol­ecules, two (4-tolyl­sulfan­yl)acetate and two bridging 4,4′-bipyridine ligands. The Co atom lies on a twofold rotation axis. These one-dimensional chains are connected into a two dimensional network via inter­molecular O—H...O hydrogen bonds

Key indicators

• Single-crystal X-ray study
• T = 273 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.028
• wR factor = 0.081
• Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.89 Ratio
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2

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

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

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Computing details

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: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXL97.

catena-Poly[[diaquabis[(4-tolylsulfanyl)acetato-κO]cobalt(II)]-µ-4,4'- bipyridine-κ²N:N']

Crystal data

[Co(C9H9O2S)2(C10H8N2)(H2O)2]	F(000) = 1276
Mr = 613.61	Dx = 1.500 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 3037 reflections
a = 21.684 (4) Å	θ = 2.7–26.2°
b = 11.376 (2) Å	µ = 0.83 mm^−1
c = 11.032 (2) Å	T = 273 K
β = 92.828 (3)°	Prism, red
V = 2718.0 (9) Å^3	0.30 × 0.28 × 0.18 mm
Z = 4

Data collection

Bruker SMART CCD area-detector diffractometer	3178 independent reflections
Radiation source: fine-focus sealed tube	2583 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
φ and ω scans	θmax = 27.7°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −28→22
Tmin = 0.779, Tmax = 0.861	k = −14→14
8766 measured reflections	l = −14→12

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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.081	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0485P)^2 + 0.1764P] where P = (Fo^2 + 2Fc^2)/3
3178 reflections	(Δ/σ)max = 0.001
188 parameters	Δρmax = 0.27 e Å^−3
3 restraints	Δρmin = −0.24 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	0.45109 (2)	0.2500	0.02414 (10)
S1	0.64648 (2)	0.29587 (5)	−0.05304 (4)	0.04945 (14)
N1	0.5000	0.63866 (14)	0.2500	0.0272 (4)
N2	0.5000	1.26286 (14)	0.2500	0.0274 (4)
O1W	0.44224 (6)	0.44102 (10)	0.09099 (10)	0.0349 (3)
H1WA	0.4083 (7)	0.4274 (16)	0.1167 (18)	0.058 (6)*
H1WB	0.4357 (8)	0.4869 (15)	0.0357 (15)	0.050 (6)*
O1	0.65046 (6)	0.38875 (15)	0.27350 (12)	0.0633 (4)
O2	0.57711 (5)	0.44678 (8)	0.13841 (10)	0.0311 (2)
C1	0.66148 (7)	0.15324 (16)	0.00444 (15)	0.0413 (4)
C2	0.69033 (9)	0.12703 (19)	0.11662 (16)	0.0497 (5)
H2A	0.7018	0.1873	0.1700	0.060*
C3	0.70195 (9)	0.0114 (2)	0.14862 (18)	0.0560 (5)
H3A	0.7222	−0.0044	0.2231	0.067*
C4	0.68453 (9)	−0.08159 (19)	0.07403 (18)	0.0520 (5)
C5	0.65512 (9)	−0.05479 (18)	−0.03670 (18)	0.0523 (5)
H5A	0.6426	−0.1155	−0.0887	0.063*
C6	0.64388 (8)	0.06047 (18)	−0.07176 (16)	0.0470 (5)
H6A	0.6244	0.0760	−0.1470	0.056*
C7	0.69710 (11)	−0.2069 (2)	0.1131 (2)	0.0722 (7)
H7A	0.7409	−0.2191	0.1232	0.108*
H7B	0.6802	−0.2596	0.0522	0.108*
H7C	0.6783	−0.2216	0.1885	0.108*
C8	0.67476 (8)	0.39395 (18)	0.06550 (16)	0.0470 (4)
H8A	0.7138	0.3639	0.0993	0.056*
H8B	0.6827	0.4701	0.0299	0.056*
C9	0.63101 (7)	0.41077 (15)	0.16875 (15)	0.0362 (4)
C10	0.52967 (8)	0.70032 (14)	0.16867 (15)	0.0403 (4)
H10A	0.5509	0.6594	0.1108	0.048*
C11	0.53074 (8)	0.82137 (13)	0.16535 (14)	0.0376 (4)
H11A	0.5522	0.8598	0.1061	0.045*
C12	0.5000	0.88602 (16)	0.2500	0.0250 (4)
C13	0.5000	1.01569 (17)	0.2500	0.0255 (4)
C14	0.52204 (7)	1.08002 (12)	0.15429 (14)	0.0328 (3)
H14A	0.5378	1.0413	0.0883	0.039*
C15	0.52064 (7)	1.20133 (13)	0.15689 (13)	0.0330 (3)
H15A	0.5347	1.2423	0.0907	0.040*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.03275 (17)	0.01688 (14)	0.02324 (15)	0.000	0.00597 (11)	0.000
S1	0.0533 (3)	0.0619 (3)	0.0338 (2)	0.0131 (2)	0.00841 (19)	−0.0047 (2)
N1	0.0367 (9)	0.0187 (8)	0.0265 (9)	0.000	0.0058 (7)	0.000
N2	0.0358 (10)	0.0202 (8)	0.0268 (8)	0.000	0.0064 (7)	0.000
O1W	0.0426 (7)	0.0357 (6)	0.0265 (6)	−0.0003 (5)	0.0022 (5)	0.0045 (5)
O1	0.0440 (7)	0.1066 (12)	0.0390 (7)	0.0221 (7)	0.0005 (6)	−0.0099 (8)
O2	0.0337 (6)	0.0277 (5)	0.0327 (6)	0.0017 (4)	0.0092 (4)	0.0020 (4)
C1	0.0301 (8)	0.0628 (11)	0.0317 (8)	0.0069 (7)	0.0087 (7)	−0.0022 (8)
C2	0.0448 (10)	0.0725 (14)	0.0321 (9)	0.0027 (9)	0.0033 (8)	−0.0045 (9)
C3	0.0457 (11)	0.0877 (15)	0.0346 (9)	0.0107 (11)	0.0034 (8)	0.0094 (10)
C4	0.0424 (10)	0.0689 (13)	0.0459 (11)	0.0096 (9)	0.0162 (8)	0.0103 (10)
C5	0.0518 (11)	0.0624 (13)	0.0435 (10)	−0.0018 (9)	0.0102 (9)	−0.0038 (9)
C6	0.0418 (10)	0.0668 (13)	0.0324 (9)	0.0037 (8)	0.0024 (8)	−0.0004 (8)
C7	0.0734 (15)	0.0757 (16)	0.0695 (15)	0.0148 (12)	0.0237 (12)	0.0171 (13)
C8	0.0349 (9)	0.0600 (12)	0.0470 (10)	−0.0010 (8)	0.0124 (8)	−0.0064 (9)
C9	0.0335 (9)	0.0381 (8)	0.0376 (9)	−0.0008 (7)	0.0067 (7)	−0.0055 (7)
C10	0.0607 (11)	0.0230 (7)	0.0393 (9)	0.0015 (7)	0.0234 (8)	−0.0029 (7)
C11	0.0569 (10)	0.0214 (7)	0.0365 (8)	0.0000 (6)	0.0228 (8)	0.0022 (6)
C12	0.0303 (10)	0.0200 (9)	0.0247 (9)	0.000	0.0024 (8)	0.000
C13	0.0311 (10)	0.0196 (9)	0.0259 (10)	0.000	0.0026 (8)	0.000
C14	0.0502 (9)	0.0215 (7)	0.0281 (7)	−0.0018 (6)	0.0146 (7)	−0.0027 (6)
C15	0.0497 (9)	0.0227 (7)	0.0277 (7)	−0.0042 (6)	0.0123 (7)	−0.0005 (6)

Geometric parameters (Å, º)

Co1—O1W	2.1077 (12)	C4—C5	1.384 (3)
Co1—O1W^i	2.1077 (12)	C4—C7	1.510 (3)
Co1—O2	2.1254 (11)	C5—C6	1.385 (3)
Co1—O2^i	2.1254 (10)	C5—H5A	0.9300
Co1—N1	2.1338 (16)	C6—H6A	0.9300
Co1—N2^ii	2.1412 (17)	C7—H7A	0.9600
S1—C1	1.7664 (19)	C7—H7B	0.9600
S1—C8	1.8034 (19)	C7—H7C	0.9600
N1—C10	1.3296 (17)	C8—C9	1.530 (2)
N1—C10^i	1.3296 (17)	C8—H8A	0.9700
N2—C15	1.3382 (16)	C8—H8B	0.9700
N2—C15^i	1.3382 (16)	C10—C11	1.378 (2)
N2—Co1^iii	2.1412 (17)	C10—H10A	0.9300
O1W—H1WA	0.816 (14)	C11—C12	1.3852 (17)
O1W—H1WB	0.810 (14)	C11—H11A	0.9300
O1—C9	1.236 (2)	C12—C11^i	1.3852 (17)
O2—C9	1.2678 (19)	C12—C13	1.475 (3)
C1—C6	1.391 (3)	C13—C14^i	1.3888 (17)
C1—C2	1.391 (3)	C13—C14	1.3888 (17)
C2—C3	1.382 (3)	C14—C15	1.381 (2)
C2—H2A	0.9300	C14—H14A	0.9300
C3—C4	1.381 (3)	C15—H15A	0.9300
C3—H3A	0.9300
O1W—Co1—O1W^i	173.77 (6)	C4—C5—H5A	119.3
O1W—Co1—O2	88.21 (5)	C6—C5—H5A	119.3
O1W—Co1—O2^i	91.64 (5)	C5—C6—C1	120.68 (18)
O1W^i—Co1—O2^i	88.21 (5)	C5—C6—H6A	119.7
O2—Co1—O2^i	177.36 (5)	C1—C6—H6A	119.7
O1W—Co1—N1	93.11 (3)	C4—C7—H7A	109.5
O1W^i—Co1—N1	93.11 (3)	C4—C7—H7B	109.5
O2—Co1—N1	91.32 (3)	H7A—C7—H7B	109.5
O2^i—Co1—N1	91.32 (3)	C4—C7—H7C	109.5
O1W—Co1—N2^ii	86.89 (3)	H7A—C7—H7C	109.5
O1W^i—Co1—N2^ii	86.89 (3)	H7B—C7—H7C	109.5
O2—Co1—N2^ii	88.68 (3)	C9—C8—S1	114.59 (12)
O2^i—Co1—N2^ii	88.68 (3)	C9—C8—H8A	108.6
N1—Co1—N2^ii	180.000 (1)	S1—C8—H8A	108.6
C1—S1—C8	104.95 (9)	C9—C8—H8B	108.6
C10—N1—C10^i	116.33 (17)	S1—C8—H8B	108.6
C10—N1—Co1	121.84 (9)	H8A—C8—H8B	107.6
C10^i—N1—Co1	121.84 (9)	O1—C9—O2	125.44 (15)
C15—N2—C15^i	116.93 (17)	O1—C9—C8	118.37 (15)
C15—N2—Co1^iii	121.54 (8)	O2—C9—C8	116.19 (15)
C15^i—N2—Co1^iii	121.54 (8)	N1—C10—C11	123.68 (14)
Co1—O1W—H1WA	103.3 (15)	N1—C10—H10A	118.2
Co1—O1W—H1WB	131.8 (14)	C11—C10—H10A	118.2
H1WA—O1W—H1WB	104.9 (16)	C10—C11—C12	120.22 (14)
C9—O2—Co1	126.58 (10)	C10—C11—H11A	119.9
C6—C1—C2	118.23 (18)	C12—C11—H11A	119.9
C6—C1—S1	116.10 (14)	C11—C12—C11^i	115.87 (18)
C2—C1—S1	125.66 (15)	C11—C12—C13	122.07 (9)
C3—C2—C1	119.97 (18)	C11^i—C12—C13	122.07 (9)
C3—C2—H2A	120.0	C14^i—C13—C14	116.39 (17)
C1—C2—H2A	120.0	C14^i—C13—C12	121.80 (9)
C4—C3—C2	122.39 (18)	C14—C13—C12	121.80 (9)
C4—C3—H3A	118.8	C15—C14—C13	120.15 (13)
C2—C3—H3A	118.8	C15—C14—H14A	119.9
C3—C4—C5	117.24 (19)	C13—C14—H14A	119.9
C3—C4—C7	120.9 (2)	N2—C15—C14	123.18 (13)
C5—C4—C7	121.9 (2)	N2—C15—H15A	118.4
C4—C5—C6	121.5 (2)	C14—C15—H15A	118.4
O1W—Co1—N1—C10	−71.14 (10)	C2—C1—C6—C5	−0.3 (3)
O1W^i—Co1—N1—C10	108.86 (10)	S1—C1—C6—C5	178.21 (13)
O2—Co1—N1—C10	17.14 (10)	C1—S1—C8—C9	−80.18 (15)
O2^i—Co1—N1—C10	−162.86 (10)	Co1—O2—C9—O1	−11.7 (2)
O1W—Co1—N1—C10^i	108.86 (10)	Co1—O2—C9—C8	168.30 (11)
O1W^i—Co1—N1—C10^i	−71.14 (10)	S1—C8—C9—O1	123.61 (17)
O2—Co1—N1—C10^i	−162.86 (10)	S1—C8—C9—O2	−56.4 (2)
O2^i—Co1—N1—C10^i	17.14 (10)	C10^i—N1—C10—C11	−0.12 (13)
O1W—Co1—O2—C9	−154.26 (12)	Co1—N1—C10—C11	179.88 (13)
O1W^i—Co1—O2—C9	19.51 (12)	N1—C10—C11—C12	0.2 (3)
N1—Co1—O2—C9	112.66 (12)	C10—C11—C12—C11^i	−0.11 (12)
N2^ii—Co1—O2—C9	−67.34 (12)	C10—C11—C12—C13	179.89 (12)
C8—S1—C1—C6	−179.66 (12)	C11—C12—C13—C14^i	−169.30 (12)
C8—S1—C1—C2	−1.30 (17)	C11^i—C12—C13—C14^i	10.70 (12)
C6—C1—C2—C3	1.4 (3)	C11—C12—C13—C14	10.70 (12)
S1—C1—C2—C3	−176.97 (13)	C11^i—C12—C13—C14	−169.30 (12)
C1—C2—C3—C4	−1.6 (3)	C14^i—C13—C14—C15	−0.74 (11)
C2—C3—C4—C5	0.8 (3)	C12—C13—C14—C15	179.26 (11)
C2—C3—C4—C7	−178.98 (17)	C15^i—N2—C15—C14	−0.80 (12)
C3—C4—C5—C6	0.4 (3)	Co1^iii—N2—C15—C14	179.20 (12)
C7—C4—C5—C6	−179.91 (17)	C13—C14—C15—N2	1.6 (2)
C4—C5—C6—C1	−0.6 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O1^i	0.82 (1)	1.85 (2)	2.6317 (18)	159 (2)
O1W—H1WB···O2^iv	0.81 (1)	2.07 (2)	2.8470 (16)	161 (2)

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