Aqua(2,2′-di­amino-4,4-bi-1,3-thia­zole-κ²N,N′)(oxy­diacetato-κ³O,O′,O′′)­cobalt(II) monohydrate

In the title complex, [Co(C₄H₄O₅)(C₆H₆N₄S₂)(H₂O)]·H₂O, the Co^II atom has a distorted octahedral coordination geometry, formed by one tridentate oxydi­acetate, one bidentate di­amino­bi­thia­zole and one coordinated water mol­ecule. The Co^II atom lies on a crystallographic twofold axis, resulting in disorder of the oxydi­acetate dianion and the coordinated water. In the crystal structure, parallel thia­zole rings are separated by 3.343 (4) Å, allowing π–π stacking interactions to occur.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.022
• wR factor = 0.060
• Data-to-parameter ratio = 10.1

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      30.00 Perc.

Alert level C
PLAT322_ALERT_2_C Check Hybridisation of  S1     in Main Residue .          ?

   0 ALERT level A = In general: serious problem
   1 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
   1 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

---

Computing details

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1985); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997).

Aqua(2,2'-diamino-4,4-bi-1,3-thiazole-κ²N,N')(oxydiacetato- κ³O,O',O'')cobalt(II) monohydrate

Crystal data

[Co(C4H4O5)(C6H6N4S2)(H2O)]·H2O	F(000) = 868
Mr = 425.32	Dx = 1.786 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 20 reflections
a = 8.1393 (16) Å	θ = 9.5–12.2°
b = 22.855 (2) Å	µ = 1.39 mm^−1
c = 8.6530 (19) Å	T = 295 K
β = 100.633 (16)°	Prism, red
V = 1582.1 (5) Å^3	0.52 × 0.48 × 0.30 mm
Z = 4

Data collection

Rigaku AFC-7S diffractometer	1414 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.011
Graphite monochromator	θmax = 26.0°, θmin = 2.7°
ω/2θ scans	h = 0→10
Absorption correction: ψ scan (North et al., 1968)	k = 0→28
Tmin = 0.48, Tmax = 0.66	l = −10→10
1669 measured reflections	3 standard reflections every 150 reflections
1558 independent reflections	intensity decay: 0.2%

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)] = 0.022	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.060	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0288P)^2 + 1.5071P] where P = (Fo^2 + 2Fc^2)/3
1558 reflections	(Δ/σ)max < 0.001
155 parameters	Δρmax = 0.27 e Å^−3
0 restraints	Δρmin = −0.35 e Å^−3

Special details

Experimental. The structure was tried to solved and refined with the Cc space group, the same disordered structure was obtained. The structure refinement with the Cc space group was converged to R = 0.022, wiht unreasonable anisotropic thermal parameters for some non-H atoms.

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	Occ. (<1)
Co	0.5000	0.132657 (13)	0.2500	0.02483 (11)
S1	0.80998 (7)	−0.01499 (3)	0.07028 (7)	0.05005 (16)
O1	0.2925 (6)	0.1546 (2)	0.0860 (5)	0.0352 (9)	0.50
O2	0.0692 (3)	0.21094 (12)	0.0158 (3)	0.0410 (6)	0.50
O3	0.381 (2)	0.2003 (7)	0.352 (2)	0.037 (4)	0.50
O4	0.6589 (5)	0.1535 (2)	0.4579 (5)	0.0319 (9)	0.50
O5	0.7184 (3)	0.20943 (12)	0.6698 (3)	0.0409 (6)	0.50
O6	0.640 (2)	0.2000 (5)	0.131 (2)	0.0200 (13)	0.50
O1W	1.0000	0.13508 (9)	0.7500	0.0522 (5)
N2	0.8264 (3)	0.10194 (9)	0.0379 (3)	0.0592 (5)
N3	0.62451 (18)	0.06227 (6)	0.16776 (16)	0.0299 (3)
C2	0.7501 (2)	0.05681 (9)	0.0926 (2)	0.0372 (4)
C4	0.5702 (2)	0.00758 (7)	0.2083 (2)	0.0311 (4)
C5	0.6547 (3)	−0.03818 (9)	0.1656 (2)	0.0420 (5)
H5	0.6321	−0.0771	0.1849	0.050*
C11	0.1972 (4)	0.19572 (15)	0.1092 (4)	0.0291 (7)	0.50
C12	0.2416 (4)	0.23044 (15)	0.2611 (4)	0.0309 (7)	0.50
C13	0.4667 (4)	0.22895 (15)	0.4932 (4)	0.0314 (7)	0.50
C14	0.6261 (4)	0.19466 (14)	0.5436 (4)	0.0273 (7)	0.50
H1	0.9365	0.1586	0.6843	0.050*
H2A	0.7858	0.1367	0.0446	0.050*
H2B	0.8903	0.0987	−0.0275	0.050*
H12A	0.2825	0.2662	0.2476	0.050*	0.50
H12B	0.1434	0.2363	0.3181	0.050*	0.50
H13A	0.4811	0.2656	0.4564	0.050*	0.50
H13B	0.4026	0.2307	0.5736	0.050*	0.50
H6A	0.5815	0.2193	0.0544	0.050*	0.50
H6B	0.7132	0.2177	0.1930	0.050*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.02576 (18)	0.02146 (17)	0.02661 (18)	0.000	0.00311 (12)	0.000
S1	0.0468 (3)	0.0508 (3)	0.0544 (3)	0.0197 (2)	0.0142 (2)	−0.0066 (2)
O1	0.039 (3)	0.0347 (17)	0.030 (2)	0.0029 (18)	0.0002 (14)	−0.0023 (16)
O2	0.0318 (14)	0.0437 (15)	0.0421 (14)	0.0007 (11)	−0.0072 (11)	0.0082 (12)
O3	0.032 (6)	0.046 (4)	0.035 (5)	0.007 (3)	0.009 (3)	−0.005 (2)
O4	0.033 (2)	0.0280 (15)	0.033 (2)	0.0044 (15)	−0.0007 (14)	−0.0018 (16)
O5	0.0406 (15)	0.0452 (15)	0.0323 (13)	−0.0001 (12)	−0.0057 (11)	−0.0057 (12)
O6	0.016 (3)	0.020 (3)	0.023 (3)	−0.0044 (16)	0.001 (3)	0.0045 (17)
O1W	0.0474 (12)	0.0418 (12)	0.0655 (14)	0.000	0.0056 (11)	0.000
N2	0.0601 (12)	0.0548 (12)	0.0751 (13)	−0.0068 (10)	0.0447 (11)	−0.0038 (10)
N3	0.0305 (7)	0.0290 (7)	0.0306 (7)	0.0015 (6)	0.0067 (6)	−0.0003 (6)
C2	0.0333 (10)	0.0410 (10)	0.0376 (10)	0.0038 (8)	0.0075 (8)	−0.0053 (8)
C4	0.0388 (10)	0.0262 (8)	0.0271 (8)	0.0035 (7)	0.0025 (7)	0.0007 (7)
C5	0.0541 (12)	0.0301 (9)	0.0413 (10)	0.0097 (8)	0.0075 (9)	−0.0002 (8)
C11	0.0267 (17)	0.0285 (17)	0.0301 (17)	−0.0050 (14)	0.0001 (13)	0.0083 (14)
C12	0.0292 (17)	0.0289 (17)	0.0335 (17)	0.0061 (14)	0.0029 (14)	0.0063 (14)
C13	0.0301 (18)	0.0298 (17)	0.0330 (17)	0.0000 (14)	0.0022 (14)	−0.0066 (14)
C14	0.0294 (17)	0.0266 (16)	0.0253 (15)	−0.0049 (13)	0.0037 (13)	0.0027 (13)

Geometric parameters (Å, º)

Co—O1	2.057 (5)	O1W—H1	0.878
Co—O4	2.068 (5)	N2—C2	1.335 (3)
Co—N3	2.0946 (15)	N2—H2A	0.866
Co—O3	2.105 (19)	N2—H2B	0.839
Co—O6	2.274 (18)	N3—C2	1.315 (2)
S1—C5	1.716 (2)	N3—C4	1.392 (2)
S1—C2	1.733 (2)	C4—C5	1.341 (3)
O1—C11	1.258 (6)	C5—H5	0.930
O2—C11	1.244 (4)	C11—C12	1.521 (5)
O3—C12	1.434 (17)	C12—H12A	0.898
O3—C13	1.443 (17)	C12—H12B	1.023
O4—C14	1.256 (6)	C13—C14	1.510 (5)
O5—C14	1.252 (4)	C13—H13A	0.912
O6—H6A	0.860	C13—H13B	0.944
O6—H6B	0.830
O1—Co—O4	147.73 (9)	N3—C2—N2	123.86 (18)
O1—Co—N3	109.87 (13)	N3—C2—S1	113.92 (15)
O4—Co—N3	102.05 (12)	N2—C2—S1	122.21 (15)
O1—Co—O3	74.3 (5)	C5—C4—N3	115.34 (17)
O4—Co—O3	74.1 (5)	C4—C5—S1	110.64 (15)
N3—Co—O3	175.0 (5)	C4—C5—H5	124.7
O1—Co—O6	86.4 (4)	S1—C5—H5	124.7
O4—Co—O6	87.3 (4)	O2—C11—O1	124.9 (4)
N3—Co—O6	92.9 (5)	O2—C11—C12	116.9 (3)
O3—Co—O6	90.09 (15)	O1—C11—C12	118.2 (3)
C5—S1—C2	89.51 (9)	O3—C12—C11	105.3 (8)
C11—O1—Co	121.6 (3)	O3—C12—H12A	103.5
C12—O3—C13	117.2 (12)	C11—C12—H12A	113.4
C12—O3—Co	119.9 (11)	O3—C12—H12B	114.0
C13—O3—Co	120.1 (11)	C11—C12—H12B	113.8
C14—O4—Co	121.3 (3)	H12A—C12—H12B	106.6
Co—O6—H6A	116.2	O3—C13—C14	105.3 (8)
Co—O6—H6B	113.1	O3—C13—H13A	101.2
H6A—O6—H6B	118.6	C14—C13—H13A	114.7
C2—N2—H2A	118.5	O3—C13—H13B	113.3
C2—N2—H2B	123.9	C14—C13—H13B	111.8
H2A—N2—H2B	114.7	H13A—C13—H13B	110.1
C2—N3—C4	110.58 (15)	O5—C14—O4	123.9 (4)
C2—N3—Co	135.23 (13)	O5—C14—C13	117.2 (3)
C4—N3—Co	114.07 (11)	O4—C14—C13	118.9 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1···O5	0.88	2.11	2.835 (3)	140
O1W—H1···O2^i	0.88	2.10	2.852 (3)	144
N2—H2A···O6	0.87	2.09	2.903 (14)	155
N2—H2A···O3^i	0.87	2.28	3.067 (16)	151
N2—H2B···O1W^ii	0.84	2.41	3.174 (3)	151

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