catena-Poly[[[triaqua-cobalt(II)]-μ-10-methyl-phenothia-zine-3,7-dicarboxyl-ato] monohydrate].

The polymeric title compound, {[Co(C(15)H(9)NO(4)S)(H(2)O)(3)]·H(2)O}(n), consists of chains along [001] made up from Co(2+) ions bridged by 10-methyl-phenothia-zine-3,7-dicarboxyl-ate anions. The Co(2+) ion, coordinated by three O atoms from two different carboxyl-ate groups and three water mol-ecules, displays a distorted octa-hedral environment. In the crystal, π-π inter-chain inter-actions, with centroid-centroid distances of 3.656 (2) and 3.669 (2) Å between the benzene rings of the ligands, assemble the chains into sheets parallel to (100). O-H⋯O hydrogen-bonding inter-actions between the coordinating water mol-ecules and carboxyl-ate O atoms link the sheets into a three-dimensional network.

Related literature

For background to phenothia­zine as a pharmacophore, see: Albery et al. (1979 ▶); Tsakovska & Pajeva (2006 ▶). For compounds with organic framework structures and with electro-optic or electronic properties, see: Chakraborty et al. (2005 ▶); Cho et al. (2006 ▶); Park et al. (2008 ▶); Krämer et al. (2001 ▶); Zhang et al. (2007 ▶). For structure elucidation, see: Spek (2009 ▶).

Experimental

Crystal data

[Co(C15H9NO4S)(H2O)3]·H2O

M = 430.30

Orthorhombic,

a = 15.3105 (8) Å

b = 7.2983 (4) Å

c = 29.5679 (15) Å

V = 3303.9 (3) Å3

Z = 8

Mo Kα radiation

μ = 1.21 mm−1

T = 291 K

0.30 × 0.26 × 0.24 mm

Data collection

Bruker SMART CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2000 ▶) T min = 0.703, T max = 0.759

16812 measured reflections

3236 independent reflections

2650 reflections with I > 2σ(I)

R int = 0.049

Refinement

R[F 2 > 2σ(F 2)] = 0.043

wR(F 2) = 0.104

S = 1.08

3236 reflections

236 parameters

H-atom parameters constrained

Δρmax = 0.62 e Å−3

Δρmin = −0.52 e Å−3

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT (Bruker, 2000 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL and DIAMOND (Brandenburg, 2006 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812009580/wm2597sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812009580/wm2597Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Co(C15H9NO4S)(H2O)3]·H2O	F(000) = 1768
Mr = 430.30	Dx = 1.730 Mg m−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 8389 reflections
a = 15.3105 (8) Å	θ = 2.7–28.1°
b = 7.2983 (4) Å	µ = 1.21 mm−1
c = 29.5679 (15) Å	T = 291 K
V = 3303.9 (3) Å3	Block, dark blue
Z = 8	0.30 × 0.26 × 0.24 mm

Bruker SMART CCD diffractometer	3236 independent reflections
Radiation source: sealed tube	2650 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.049
φ and ω scans	θmax = 26.0°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −18→18
Tmin = 0.703, Tmax = 0.759	k = −8→9
16812 measured reflections	l = −36→25

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)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.104	H-atom parameters constrained
S = 1.08	w = 1/[σ2(Fo2) + (0.0596P)2] where P = (Fo2 + 2Fc2)/3
3236 reflections	(Δ/σ)max < 0.001
236 parameters	Δρmax = 0.62 e Å−3
0 restraints	Δρmin = −0.52 e Å−3

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.

	x	y	z	Uiso*/Ueq
C1	0.64689 (18)	0.1531 (4)	0.11609 (9)	0.0251 (6)
C2	0.69797 (18)	0.0972 (4)	0.15690 (8)	0.0226 (6)
C3	0.65262 (17)	0.0449 (4)	0.19532 (9)	0.0231 (6)
H3A	0.5899	0.0458	0.1951	0.028*
C4	0.69635 (17)	−0.0086 (4)	0.23421 (8)	0.0208 (5)
C5	0.78763 (17)	−0.0105 (4)	0.23556 (8)	0.0186 (5)
C6	0.83264 (19)	0.0454 (4)	0.19657 (9)	0.0250 (6)
H6A	0.8953	0.0471	0.1969	0.030*
C7	0.78842 (19)	0.0987 (4)	0.15843 (9)	0.0256 (6)
H7A	0.8207	0.1367	0.1323	0.031*
C8	0.79744 (17)	−0.0200 (4)	0.31735 (8)	0.0193 (5)
C9	0.70693 (17)	−0.0173 (4)	0.32467 (8)	0.0197 (5)
C10	0.67305 (17)	0.0274 (4)	0.36651 (9)	0.0211 (5)
H10A	0.6109	0.0300	0.3708	0.025*
C11	0.72820 (17)	0.0696 (3)	0.40252 (8)	0.0210 (5)
C12	0.69238 (17)	0.1164 (4)	0.44740 (8)	0.0208 (5)
C13	0.81794 (18)	0.0699 (4)	0.39510 (9)	0.0234 (6)
H13A	0.8563	0.1008	0.4196	0.028*
C14	0.85212 (17)	0.0271 (4)	0.35350 (9)	0.0230 (6)
H14A	0.9142	0.0295	0.3491	0.028*
C15	0.92396 (18)	−0.1018 (4)	0.27125 (10)	0.0302 (6)
H15A	0.9461	−0.1404	0.3001	0.045*
H15B	0.9348	−0.1955	0.2492	0.045*
H15C	0.9527	0.0093	0.2622	0.045*
Co1	0.63098 (2)	0.19466 (5)	0.523713 (12)	0.02238 (13)
N1	0.83090 (14)	−0.0684 (3)	0.27475 (7)	0.0212 (5)
O1	0.74252 (13)	0.1653 (3)	0.47923 (6)	0.0267 (4)
O2	0.61043 (12)	0.1094 (3)	0.45464 (6)	0.0266 (4)
O3	0.56576 (13)	0.1431 (3)	0.11768 (7)	0.0363 (5)
O4	0.68927 (13)	0.2090 (3)	0.08152 (6)	0.0285 (5)
O5	0.64958 (14)	−0.0747 (3)	0.54390 (8)	0.0359 (5)
H5X	0.6117	−0.1448	0.5558	0.043*
H5Y	0.7035	−0.1014	0.5420	0.043*
O6	0.61132 (15)	0.4686 (3)	0.50278 (7)	0.0356 (5)
H6X	0.6603	0.5165	0.4962	0.043*
H6Y	0.5731	0.5414	0.5134	0.043*
O7	0.50146 (14)	0.1985 (3)	0.54566 (7)	0.0333 (5)
H7X	0.4691	0.1071	0.5516	0.040*
H7Y	0.4990	0.2478	0.5717	0.040*
O8	0.53016 (16)	0.7045 (4)	0.58142 (10)	0.0592 (8)
H8X	0.5528	0.6002	0.5865	0.071*
H8Y	0.4840	0.7002	0.5655	0.071*
S1	0.63643 (4)	−0.08955 (10)	0.28101 (2)	0.02552 (18)

	U11	U22	U33	U12	U13	U23
C1	0.0279 (14)	0.0268 (15)	0.0205 (13)	−0.0044 (11)	−0.0003 (11)	0.0048 (11)
C2	0.0303 (14)	0.0213 (13)	0.0163 (13)	0.0022 (11)	0.0007 (10)	0.0014 (10)
C3	0.0219 (13)	0.0276 (14)	0.0199 (14)	−0.0005 (10)	−0.0005 (10)	0.0009 (10)
C4	0.0221 (13)	0.0243 (14)	0.0158 (12)	−0.0015 (10)	0.0014 (9)	0.0006 (10)
C5	0.0233 (13)	0.0200 (13)	0.0126 (12)	0.0005 (10)	−0.0016 (9)	−0.0027 (10)
C6	0.0250 (13)	0.0341 (15)	0.0160 (14)	−0.0021 (11)	0.0010 (10)	−0.0019 (11)
C7	0.0288 (14)	0.0294 (15)	0.0186 (13)	−0.0013 (12)	0.0050 (10)	0.0015 (11)
C8	0.0237 (13)	0.0192 (13)	0.0151 (12)	0.0016 (10)	0.0011 (10)	0.0031 (9)
C9	0.0229 (13)	0.0180 (13)	0.0182 (12)	−0.0023 (10)	−0.0015 (10)	0.0019 (9)
C10	0.0206 (12)	0.0253 (14)	0.0176 (13)	0.0011 (11)	0.0017 (10)	−0.0001 (10)
C11	0.0261 (14)	0.0212 (14)	0.0156 (12)	−0.0004 (10)	0.0016 (10)	0.0009 (10)
C12	0.0271 (13)	0.0194 (13)	0.0160 (12)	0.0010 (10)	0.0018 (10)	−0.0015 (10)
C13	0.0239 (13)	0.0296 (14)	0.0168 (13)	−0.0050 (11)	−0.0028 (10)	−0.0035 (10)
C14	0.0181 (12)	0.0320 (15)	0.0188 (13)	0.0001 (10)	−0.0017 (10)	−0.0007 (11)
C15	0.0241 (14)	0.0416 (18)	0.0250 (14)	0.0104 (12)	−0.0048 (11)	−0.0042 (12)
Co1	0.0213 (2)	0.0297 (2)	0.0162 (2)	−0.00106 (14)	0.00060 (14)	−0.00571 (14)
N1	0.0172 (10)	0.0312 (13)	0.0151 (11)	0.0037 (9)	−0.0023 (8)	−0.0009 (9)
O1	0.0220 (10)	0.0381 (12)	0.0201 (9)	−0.0026 (8)	0.0000 (8)	−0.0081 (8)
O2	0.0229 (9)	0.0386 (12)	0.0183 (10)	0.0004 (8)	0.0013 (7)	−0.0063 (8)
O3	0.0260 (11)	0.0556 (14)	0.0273 (11)	−0.0009 (10)	−0.0025 (9)	0.0148 (10)
O4	0.0304 (11)	0.0395 (13)	0.0156 (9)	−0.0006 (9)	0.0002 (8)	0.0092 (8)
O5	0.0358 (12)	0.0328 (12)	0.0392 (13)	0.0047 (9)	−0.0013 (9)	0.0018 (9)
O6	0.0328 (11)	0.0358 (12)	0.0382 (13)	0.0003 (10)	0.0049 (9)	0.0062 (10)
O7	0.0272 (11)	0.0420 (12)	0.0308 (12)	−0.0065 (9)	0.0057 (9)	−0.0104 (9)
O8	0.0315 (13)	0.0651 (19)	0.081 (2)	−0.0039 (12)	−0.0143 (13)	0.0253 (14)
S1	0.0230 (3)	0.0396 (4)	0.0139 (3)	−0.0101 (3)	−0.0013 (2)	0.0024 (3)

C1—O3	1.245 (3)	C12—O2	1.274 (3)
C1—O4	1.278 (3)	C12—Co1	2.510 (2)
C1—C2	1.495 (4)	C13—C14	1.373 (4)
C2—C3	1.385 (4)	C13—H13A	0.9601
C2—C7	1.386 (4)	C14—H14A	0.9600
C3—C4	1.387 (4)	C15—N1	1.449 (3)
C3—H3A	0.9600	C15—H15A	0.9601
C4—C5	1.398 (4)	C15—H15B	0.9599
C4—S1	1.762 (3)	C15—H15C	0.9600
C5—N1	1.400 (3)	Co1—O4i	2.0523 (19)
C5—C6	1.404 (4)	Co1—O5	2.074 (2)
C6—C7	1.371 (4)	Co1—O7	2.087 (2)
C6—H6A	0.9601	Co1—O6	2.114 (2)
C7—H7A	0.9594	Co1—O2	2.1581 (19)
C8—C14	1.400 (4)	Co1—O1	2.1661 (19)
C8—C9	1.403 (4)	O4—Co1ii	2.0523 (19)
C8—N1	1.405 (3)	O5—H5X	0.8497
C9—C10	1.381 (4)	O5—H5Y	0.8500
C9—S1	1.763 (3)	O6—H6X	0.8499
C10—C11	1.393 (4)	O6—H6Y	0.8500
C10—H10A	0.9601	O7—H7X	0.8500
C11—C13	1.391 (4)	O7—H7Y	0.8500
C11—C12	1.476 (3)	O8—H8X	0.8500
C12—O1	1.266 (3)	O8—H8Y	0.8499
O3—C1—O4	123.7 (3)	N1—C15—H15A	109.5
O3—C1—C2	118.4 (2)	N1—C15—H15B	109.8
O4—C1—C2	117.9 (2)	H15A—C15—H15B	109.5
C3—C2—C7	118.5 (2)	N1—C15—H15C	109.2
C3—C2—C1	118.4 (2)	H15A—C15—H15C	109.5
C7—C2—C1	123.2 (2)	H15B—C15—H15C	109.5
C2—C3—C4	121.0 (2)	O4i—Co1—O5	91.44 (9)
C2—C3—H3A	119.7	O4i—Co1—O7	98.60 (8)
C4—C3—H3A	119.3	O5—Co1—O7	93.09 (9)
C3—C4—C5	120.6 (2)	O4i—Co1—O6	88.96 (9)
C3—C4—S1	119.6 (2)	O5—Co1—O6	179.58 (10)
C5—C4—S1	119.6 (2)	O7—Co1—O6	86.73 (9)
C4—C5—N1	120.0 (2)	O4i—Co1—O2	161.86 (8)
C4—C5—C6	117.7 (2)	O5—Co1—O2	91.09 (9)
N1—C5—C6	122.4 (2)	O7—Co1—O2	99.19 (8)
C7—C6—C5	121.0 (3)	O6—Co1—O2	88.56 (8)
C7—C6—H6A	119.9	O4i—Co1—O1	101.35 (8)
C5—C6—H6A	119.1	O5—Co1—O1	88.44 (8)
C6—C7—C2	121.2 (3)	O7—Co1—O1	159.95 (8)
C6—C7—H7A	119.4	O6—Co1—O1	91.61 (8)
C2—C7—H7A	119.4	O2—Co1—O1	60.78 (7)
C14—C8—C9	118.0 (2)	O4i—Co1—C12	131.59 (8)
C14—C8—N1	121.9 (2)	O5—Co1—C12	89.52 (9)
C9—C8—N1	120.1 (2)	O7—Co1—C12	129.68 (9)
C10—C9—C8	120.8 (2)	O6—Co1—C12	90.31 (9)
C10—C9—S1	119.8 (2)	O2—Co1—C12	30.49 (8)
C8—C9—S1	119.19 (19)	O1—Co1—C12	30.29 (8)
C9—C10—C11	120.6 (2)	C5—N1—C8	119.6 (2)
C9—C10—H10A	119.7	C5—N1—C15	117.2 (2)
C11—C10—H10A	119.6	C8—N1—C15	117.7 (2)
C13—C11—C10	118.6 (2)	C12—O1—Co1	90.08 (16)
C13—C11—C12	120.6 (2)	C12—O2—Co1	90.23 (15)
C10—C11—C12	120.9 (2)	C1—O4—Co1ii	123.71 (18)
O1—C12—O2	118.9 (2)	Co1—O5—H5X	126.6
O1—C12—C11	120.6 (2)	Co1—O5—H5Y	109.4
O2—C12—C11	120.5 (2)	H5X—O5—H5Y	123.5
O1—C12—Co1	59.64 (13)	Co1—O6—H6X	109.3
O2—C12—Co1	59.28 (13)	Co1—O6—H6Y	125.5
C11—C12—Co1	179.7 (2)	H6X—O6—H6Y	115.7
C14—C13—C11	121.2 (2)	Co1—O7—H7X	127.4
C14—C13—H13A	119.8	Co1—O7—H7Y	109.3
C11—C13—H13A	119.1	H7X—O7—H7Y	96.8
C13—C14—C8	120.8 (2)	H8X—O8—H8Y	113.8
C13—C14—H14A	119.7	C4—S1—C9	98.98 (12)
C8—C14—H14A	119.5
O3—C1—C2—C3	−2.9 (4)	O1—C12—Co1—O5	−87.73 (16)
O4—C1—C2—C3	176.9 (3)	O2—C12—Co1—O5	92.97 (16)
O3—C1—C2—C7	178.4 (3)	O1—C12—Co1—O7	178.66 (15)
O4—C1—C2—C7	−1.8 (4)	O2—C12—Co1—O7	−0.6 (2)
C7—C2—C3—C4	−1.4 (4)	O1—C12—Co1—O6	92.65 (16)
C1—C2—C3—C4	179.9 (3)	O2—C12—Co1—O6	−86.64 (16)
C2—C3—C4—C5	0.2 (4)	O1—C12—Co1—O2	179.3 (3)
C2—C3—C4—S1	−175.5 (2)	O2—C12—Co1—O1	−179.3 (3)
C3—C4—C5—N1	−178.7 (2)	C4—C5—N1—C8	−38.7 (4)
S1—C4—C5—N1	−3.0 (3)	C6—C5—N1—C8	141.9 (3)
C3—C4—C5—C6	0.7 (4)	C4—C5—N1—C15	168.1 (2)
S1—C4—C5—C6	176.5 (2)	C6—C5—N1—C15	−11.3 (4)
C4—C5—C6—C7	−0.5 (4)	C14—C8—N1—C5	−141.7 (3)
N1—C5—C6—C7	178.9 (3)	C9—C8—N1—C5	38.1 (4)
C5—C6—C7—C2	−0.7 (4)	C14—C8—N1—C15	11.3 (4)
C3—C2—C7—C6	1.6 (4)	C9—C8—N1—C15	−168.9 (2)
C1—C2—C7—C6	−179.7 (3)	O2—C12—O1—Co1	0.7 (3)
C14—C8—C9—C10	−1.1 (4)	C11—C12—O1—Co1	−179.8 (2)
N1—C8—C9—C10	179.1 (2)	O4i—Co1—O1—C12	−177.13 (16)
C14—C8—C9—S1	−176.1 (2)	O5—Co1—O1—C12	91.71 (17)
N1—C8—C9—S1	4.1 (3)	O7—Co1—O1—C12	−3.0 (3)
C8—C9—C10—C11	−0.5 (4)	O6—Co1—O1—C12	−87.87 (17)
S1—C9—C10—C11	174.5 (2)	O2—Co1—O1—C12	−0.41 (15)
C9—C10—C11—C13	1.5 (4)	O1—C12—O2—Co1	−0.7 (3)
C9—C10—C11—C12	−179.6 (2)	C11—C12—O2—Co1	179.8 (2)
C13—C11—C12—O1	3.2 (4)	O4i—Co1—O2—C12	10.8 (4)
C10—C11—C12—O1	−175.7 (3)	O5—Co1—O2—C12	−87.19 (16)
C13—C11—C12—O2	−177.3 (3)	O7—Co1—O2—C12	179.51 (16)
C10—C11—C12—O2	3.8 (4)	O6—Co1—O2—C12	93.05 (16)
C10—C11—C13—C14	−0.9 (4)	O1—Co1—O2—C12	0.41 (15)
C12—C11—C13—C14	−179.9 (3)	O3—C1—O4—Co1ii	3.4 (4)
C11—C13—C14—C8	−0.6 (4)	C2—C1—O4—Co1ii	−176.40 (18)
C9—C8—C14—C13	1.7 (4)	C3—C4—S1—C9	−149.7 (2)
N1—C8—C14—C13	−178.5 (3)	C5—C4—S1—C9	34.6 (2)
O1—C12—Co1—O4i	3.8 (2)	C10—C9—S1—C4	150.0 (2)
O2—C12—Co1—O4i	−175.52 (15)	C8—C9—S1—C4	−35.0 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5X···O8iii	0.85	1.83	2.678 (4)	180
O5—H5Y···O4iv	0.85	2.16	2.879 (3)	142
O6—H6X···O1v	0.85	1.91	2.748 (3)	169
O6—H6Y···O8	0.85	2.43	3.149 (4)	143
O7—H7X···O2vi	0.85	2.00	2.826 (3)	163
O7—H7Y···O3i	0.85	1.88	2.615 (3)	144
O8—H8X···O3i	0.85	2.01	2.808 (4)	156
O8—H8Y···O2vii	0.85	2.09	2.760 (3)	135

Table 1

Selected bond lengths (Å)

Co1—O4i	2.0523 (19)
Co1—O5	2.074 (2)
Co1—O7	2.087 (2)
Co1—O6	2.114 (2)
Co1—O2	2.1581 (19)
Co1—O1	2.1661 (19)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5X⋯O8ii	0.85	1.83	2.678 (4)	180
O5—H5Y⋯O4iii	0.85	2.16	2.879 (3)	142
O6—H6X⋯O1iv	0.85	1.91	2.748 (3)	169
O6—H6Y⋯O8	0.85	2.43	3.149 (4)	143
O7—H7X⋯O2v	0.85	2.00	2.826 (3)	163
O7—H7Y⋯O3i	0.85	1.88	2.615 (3)	144
O8—H8X⋯O3i	0.85	2.01	2.808 (4)	156
O8—H8Y⋯O2vi	0.85	2.09	2.760 (3)	135

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) .