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The title compound, [Co(C4H4O5)(C6H6N4S2)(H2O)]·3H2O, displays a distorted octa­hedral coordination geometry. The tridentate oxydiacetate dianion chelates the CuII atom in the meridional mode. In the crystal packing, hydro­philic and hydro­phobic layers are arranged in an alternating manner. In addition, a three-dimensional hydrogen-bonding framework and π–π stacking are present.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270107011468/ln3044sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270107011468/ln3044Isup2.hkl
Contains datablock I

CCDC reference: 645524

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: XP (Siemens, 1994); software used to prepare material for publication: WinGX (Farrugia, 1999).

Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ2N,N')(oxydiacetato- κ3O,O',O'')cobalt(II) trihydrate top
Crystal data top
[Co(C4H4O5)(C6H6N4S2)(H2O)]·3H2OZ = 2
Mr = 461.33F(000) = 474
Triclinic, P1Dx = 1.790 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.2265 (14) ÅCell parameters from 865 reflections
b = 9.6980 (19) Åθ = 3.2–28.0°
c = 12.319 (3) ŵ = 1.30 mm1
α = 96.69 (3)°T = 298 K
β = 93.34 (3)°Prism, red
γ = 90.29 (3)°0.22 × 0.19 × 0.18 mm
V = 855.9 (3) Å3
Data collection top
Bruker APEX area-detector
diffractometer
3047 independent reflections
Radiation source: fine-focus sealed tube2570 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
φ and ω scansθmax = 25.2°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 88
Tmin = 0.763, Tmax = 0.800k = 1111
4583 measured reflectionsl = 1412
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.030Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.078H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0447P)2]
where P = (Fo2 + 2Fc2)/3
3047 reflections(Δ/σ)max < 0.001
235 parametersΔρmax = 0.28 e Å3
0 restraintsΔρmin = 0.51 e Å3
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
xyzUiso*/Ueq
Co10.28139 (4)0.01373 (3)0.25915 (3)0.02258 (11)
S10.16657 (9)0.17214 (7)0.62257 (5)0.02952 (17)
S20.42141 (10)0.41139 (6)0.38647 (6)0.03406 (18)
C10.1744 (3)0.1877 (2)0.48405 (19)0.0247 (5)
C20.2377 (3)0.0028 (3)0.5982 (2)0.0283 (6)
H20.25750.05650.65170.034*
C30.2607 (3)0.0314 (2)0.49139 (19)0.0227 (5)
C40.3211 (3)0.1638 (2)0.43744 (19)0.0236 (5)
C50.3492 (4)0.2826 (3)0.4823 (2)0.0323 (6)
H50.33190.29360.55500.039*
C60.4101 (3)0.2954 (2)0.2891 (2)0.0252 (5)
C70.0776 (3)0.0131 (3)0.12836 (19)0.0254 (5)
C80.0313 (3)0.1658 (3)0.1352 (2)0.0320 (6)
H8A0.02070.19200.06220.038*
H8B0.12960.21970.16920.038*
C90.2619 (3)0.2912 (3)0.1594 (2)0.0321 (6)
H9A0.22090.38520.17990.039*
H9B0.26150.27520.08010.039*
C100.4557 (3)0.2725 (2)0.2090 (2)0.0269 (6)
N10.2245 (3)0.07329 (19)0.42410 (15)0.0229 (4)
N20.3527 (3)0.16965 (19)0.32608 (15)0.0232 (4)
N30.1311 (3)0.3078 (2)0.44615 (19)0.0394 (6)
H3A0.13450.31510.37740.047*
H3B0.09980.37770.49050.047*
N40.4585 (3)0.3337 (2)0.18762 (18)0.0385 (6)
H4A0.45390.27500.14030.046*
H4B0.49450.41710.16930.046*
O10.0337 (2)0.06283 (17)0.17682 (14)0.0285 (4)
O20.2226 (2)0.02882 (19)0.07437 (14)0.0346 (4)
O30.1406 (2)0.19465 (17)0.19855 (14)0.0289 (4)
O40.4865 (2)0.16389 (17)0.25388 (14)0.0310 (4)
O50.5722 (3)0.36569 (18)0.20069 (16)0.0374 (5)
O60.3978 (2)0.07339 (18)0.10223 (13)0.0323 (4)
H6C0.51860.04520.10180.080*
H6D0.34010.04170.04220.080*
O70.0060 (3)0.3577 (2)0.13798 (17)0.0483 (5)
H7C0.00380.26380.14500.080*
H7D0.10970.38050.09980.080*
O80.2554 (3)0.4651 (2)0.02047 (16)0.0556 (6)
H8C0.30290.41130.07250.080*
H8D0.18260.52820.05910.080*
O90.0901 (3)0.5073 (2)0.32154 (17)0.0537 (6)
H9C0.18940.54820.29440.080*
H9D0.04940.46060.27350.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.02381 (19)0.02231 (19)0.02227 (19)0.00054 (13)0.00083 (13)0.00657 (13)
S10.0337 (4)0.0302 (3)0.0246 (3)0.0028 (3)0.0034 (3)0.0018 (3)
S20.0442 (4)0.0224 (3)0.0368 (4)0.0043 (3)0.0024 (3)0.0084 (3)
C10.0241 (13)0.0262 (13)0.0241 (13)0.0001 (10)0.0012 (10)0.0044 (10)
C20.0297 (14)0.0293 (14)0.0269 (14)0.0018 (11)0.0002 (11)0.0080 (11)
C30.0186 (12)0.0250 (12)0.0251 (13)0.0014 (10)0.0008 (10)0.0067 (10)
C40.0204 (12)0.0264 (13)0.0243 (13)0.0011 (10)0.0001 (10)0.0056 (10)
C50.0435 (16)0.0277 (14)0.0272 (14)0.0034 (12)0.0047 (12)0.0073 (11)
C60.0228 (12)0.0219 (12)0.0307 (14)0.0001 (10)0.0016 (10)0.0032 (10)
C70.0237 (13)0.0325 (14)0.0203 (12)0.0010 (11)0.0048 (10)0.0029 (10)
C80.0246 (13)0.0339 (14)0.0384 (15)0.0037 (11)0.0066 (11)0.0117 (12)
C90.0332 (15)0.0266 (14)0.0386 (16)0.0026 (11)0.0018 (12)0.0145 (12)
C100.0301 (14)0.0242 (13)0.0258 (13)0.0000 (11)0.0043 (11)0.0002 (10)
N10.0232 (11)0.0227 (10)0.0237 (11)0.0004 (8)0.0002 (8)0.0070 (8)
N20.0230 (11)0.0237 (11)0.0230 (11)0.0004 (8)0.0004 (8)0.0034 (8)
N30.0581 (16)0.0269 (12)0.0345 (13)0.0127 (11)0.0061 (11)0.0077 (10)
N40.0566 (16)0.0292 (12)0.0295 (13)0.0091 (11)0.0045 (11)0.0017 (10)
O10.0293 (10)0.0254 (9)0.0311 (10)0.0003 (7)0.0040 (8)0.0077 (7)
O20.0236 (10)0.0447 (11)0.0349 (11)0.0034 (8)0.0061 (8)0.0055 (8)
O30.0271 (9)0.0276 (9)0.0331 (10)0.0035 (7)0.0048 (8)0.0117 (8)
O40.0264 (9)0.0306 (10)0.0373 (10)0.0009 (7)0.0031 (8)0.0123 (8)
O50.0338 (10)0.0304 (10)0.0495 (12)0.0068 (8)0.0050 (9)0.0106 (9)
O60.0284 (10)0.0429 (11)0.0268 (10)0.0008 (8)0.0032 (8)0.0089 (8)
O70.0513 (13)0.0345 (11)0.0584 (14)0.0064 (10)0.0133 (11)0.0023 (10)
O80.0649 (15)0.0638 (15)0.0373 (12)0.0192 (12)0.0048 (10)0.0017 (11)
O90.0532 (14)0.0544 (14)0.0552 (14)0.0053 (11)0.0064 (11)0.0182 (11)
Geometric parameters (Å, º) top
Co1—N12.111 (2)C7—C81.509 (3)
Co1—N22.0998 (19)C8—O31.436 (3)
Co1—O12.0934 (18)C8—H8A0.9700
Co1—O32.2149 (17)C8—H8B0.9700
Co1—O42.0820 (18)C9—O31.423 (3)
Co1—O62.2304 (18)C9—C101.515 (3)
S1—C21.721 (3)C9—H9A0.9700
S1—C11.735 (2)C9—H9B0.9700
S2—C51.721 (3)C10—O41.261 (3)
S2—C61.737 (2)C10—O51.249 (3)
C1—N11.323 (3)N3—H3A0.8600
C1—N31.336 (3)N3—H3B0.8600
C2—C31.339 (3)N4—H4A0.8600
C2—H20.9300N4—H4B0.8600
C3—N11.400 (3)O6—H6C0.9138
C3—C41.457 (3)O6—H6D0.9135
C4—C51.346 (3)O7—H7C0.9051
C4—N21.398 (3)O7—H7D0.9221
C5—H50.9300O8—H8C0.9498
C6—N21.329 (3)O8—H8D0.8817
C6—N41.329 (3)O9—H9C0.8500
C7—O11.264 (3)O9—H9D0.8500
C7—O21.247 (3)
N1—Co1—N280.19 (7)O3—C8—C7109.63 (19)
N1—Co1—O1107.35 (7)O3—C8—H8A109.7
N2—Co1—O3166.67 (7)C7—C8—H8A109.7
O1—Co1—O373.82 (7)O3—C8—H8B109.7
O1—Co1—O4141.33 (7)C7—C8—H8B109.7
O3—Co1—O473.75 (6)H8A—C8—H8B108.2
O4—Co1—N2118.60 (7)O3—C9—C10108.63 (19)
O1—Co1—N296.19 (7)O3—C9—H9A110.0
O4—Co1—N195.48 (8)C10—C9—H9A110.0
N1—Co1—O394.18 (7)O3—C9—H9B110.0
O4—Co1—O682.15 (7)C10—C9—H9B110.0
O1—Co1—O681.89 (7)H9A—C9—H9B108.3
N2—Co1—O689.39 (7)O5—C10—O4125.5 (2)
N1—Co1—O6166.65 (7)O5—C10—C9117.0 (2)
O3—Co1—O697.72 (7)O4—C10—C9117.5 (2)
C2—S1—C189.51 (12)C1—N1—C3109.74 (19)
C5—S2—C689.56 (12)C1—N1—Co1136.94 (16)
N1—C1—N3125.5 (2)C3—N1—Co1113.13 (15)
N1—C1—S1114.30 (17)C6—N2—C4109.88 (19)
N3—C1—S1120.16 (19)C6—N2—Co1136.69 (16)
C3—C2—S1110.50 (18)C4—N2—Co1113.26 (15)
C3—C2—H2124.7C1—N3—H3A120.0
S1—C2—H2124.7C1—N3—H3B120.0
C2—C3—N1116.0 (2)H3A—N3—H3B120.0
C2—C3—C4127.7 (2)C6—N4—H4A120.0
N1—C3—C4116.4 (2)C6—N4—H4B120.0
C5—C4—N2115.7 (2)H4A—N4—H4B120.0
C5—C4—C3127.4 (2)C7—O1—Co1122.66 (15)
N2—C4—C3116.83 (19)C9—O3—C8115.91 (18)
C4—C5—S2110.62 (19)C9—O3—Co1114.31 (14)
C4—C5—H5124.7C8—O3—Co1116.11 (14)
S2—C5—H5124.7C10—O4—Co1121.76 (16)
N2—C6—N4125.0 (2)Co1—O6—H6C109.4
N2—C6—S2114.18 (18)Co1—O6—H6D113.2
N4—C6—S2120.80 (18)H6C—O6—H6D104.9
O2—C7—O1125.0 (2)H7C—O7—H7D104.5
O2—C7—C8117.3 (2)H8C—O8—H8D105.2
O1—C7—C8117.7 (2)H9C—O9—H9D107.7
C2—S1—C1—N10.8 (2)C3—C4—N2—C6178.8 (2)
C2—S1—C1—N3179.5 (2)C5—C4—N2—Co1174.47 (18)
C1—S1—C2—C30.58 (19)C3—C4—N2—Co15.1 (2)
S1—C2—C3—N10.3 (3)O4—Co1—N2—C691.8 (2)
S1—C2—C3—C4179.4 (2)O1—Co1—N2—C670.7 (2)
C2—C3—C4—C56.9 (4)N1—Co1—N2—C6177.3 (2)
N1—C3—C4—C5174.0 (2)O3—Co1—N2—C6111.4 (3)
C2—C3—C4—N2173.6 (2)O6—Co1—N2—C611.1 (2)
N1—C3—C4—N25.5 (3)O4—Co1—N2—C493.54 (16)
N2—C4—C5—S20.8 (3)O1—Co1—N2—C4103.97 (15)
C3—C4—C5—S2179.7 (2)N1—Co1—N2—C42.63 (15)
C6—S2—C5—C40.1 (2)O3—Co1—N2—C463.2 (4)
C5—S2—C6—N21.1 (2)O6—Co1—N2—C4174.25 (15)
C5—S2—C6—N4178.1 (2)O2—C7—O1—Co1176.75 (17)
O2—C7—C8—O3179.0 (2)C8—C7—O1—Co12.6 (3)
O1—C7—C8—O30.4 (3)O4—Co1—O1—C731.4 (2)
O3—C9—C10—O5166.4 (2)N2—Co1—O1—C7173.67 (17)
O3—C9—C10—O414.4 (3)N1—Co1—O1—C792.05 (18)
N3—C1—N1—C3179.5 (2)O3—Co1—O1—C72.68 (16)
S1—C1—N1—C30.8 (3)O6—Co1—O1—C797.84 (17)
N3—C1—N1—Co15.1 (4)C10—C9—O3—C8160.6 (2)
S1—C1—N1—Co1175.22 (13)C10—C9—O3—Co121.5 (2)
C2—C3—N1—C10.3 (3)C7—C8—O3—C9140.1 (2)
C4—C3—N1—C1178.9 (2)C7—C8—O3—Co11.7 (2)
C2—C3—N1—Co1176.20 (17)O4—Co1—O3—C917.35 (16)
C4—C3—N1—Co13.0 (2)O1—Co1—O3—C9141.29 (17)
O4—Co1—N1—C156.4 (2)N2—Co1—O3—C9176.2 (3)
O1—Co1—N1—C192.0 (2)N1—Co1—O3—C9111.85 (17)
N2—Co1—N1—C1174.5 (2)O6—Co1—O3—C962.10 (17)
O3—Co1—N1—C117.7 (2)O4—Co1—O3—C8156.39 (17)
O6—Co1—N1—C1135.4 (3)O1—Co1—O3—C82.24 (16)
O4—Co1—N1—C3117.89 (15)N2—Co1—O3—C844.7 (4)
O1—Co1—N1—C393.71 (16)N1—Co1—O3—C8109.11 (16)
N2—Co1—N1—C30.24 (15)O6—Co1—O3—C876.95 (16)
O3—Co1—N1—C3168.06 (15)O5—C10—O4—Co1178.53 (19)
O6—Co1—N1—C338.9 (4)C9—C10—O4—Co10.6 (3)
N4—C6—N2—C4177.5 (2)O1—Co1—O4—C1024.3 (2)
S2—C6—N2—C41.7 (3)N2—Co1—O4—C10175.73 (17)
N4—C6—N2—Co17.7 (4)N1—Co1—O4—C10102.48 (19)
S2—C6—N2—Co1173.08 (13)O3—Co1—O4—C109.71 (17)
C5—C4—N2—C61.6 (3)O6—Co1—O4—C1090.75 (19)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H6D···O2i0.911.832.741 (3)178
O6—H6C···O2ii0.911.932.822 (2)165
N3—H3A···O30.862.373.124 (3)146
N4—H4B···O5iii0.862.253.053 (3)155
N4—H4A···O60.862.102.872 (3)149
O7—H7C···O10.911.952.848 (3)171
O7—H7D···O80.921.972.846 (3)158
O8—H8C···O5iv0.951.962.867 (3)160
O8—H8D···O7v0.881.902.772 (3)171
O9—H9C···O5vi0.852.132.968 (3)170
O9—H9D···O70.852.102.939 (3)169
N3—H3A···O9vii0.862.502.918 (3)111
N3—H3B···O9viii0.862.513.292 (3)152
C2—H2···O4ix0.932.433.194 (3)139
Symmetry codes: (i) x, y, z; (ii) x+1, y, z; (iii) x, y1, z; (iv) x+1, y, z; (v) x, y1, z; (vi) x1, y1, z; (vii) x, y+1, z; (viii) x, y, z+1; (ix) x+1, y, z+1.
Reported hexacoordinated [M(oda)L(H2O)].nH2O complexes (M = transition metals, L = aromatic di-(N-heterocyclic) chelating ligands). top
complexmetal ionsCSD refcode (Allen, 2002)Llattice watersspace group
IaCodabt3P-1
IIbMnacaguhdabt3P-1
IIIcCdmahpandabt3P-1
IVdNimuhlegdipy2.5Fdd2
VdComuhlikdipy2.5Fdd2
VIeZntisbomdipy2.5Fdd2
VIIfNisaljofdabt2P21/n
VIIIgCoiwoyaudabt2P21/n
IXhZnojetecdabt2P21/n
XiMnesunahdipy2P21/n
XIjCoeketapphen1.5P21/c
XIIeZntisbusphen1.5P21/c
XIIIkNiqavbukphen1.5P21/c
XIVlCoetequpdabt1C2/c
Notes: (a) this work; (b) Luo, Xu, Wu & Chiang (2004); (c) Liu et al. (2004); (d) Grirrane et al. (2002) (dipy is 2,2'-dipyridine); (e) Baggio et al. (1996); (f) Luo, Xu & Yin et al. (2004); (g) Shen et al. (2004); (h) Li et al. (2003); (i) Grirrane et al. (2004); (j) Wu, Xue et al. (2003) (phen is phenanthroline); (k) Baggio et al. (2000); (l) Luo, Xu, Wu, Wu et al. (2004).
 

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