Tetra-μ-acetato-κ⁸O:O′-bis­[(2-benzyl­idene-6,7-di­hydro-5H-thia­zolo­[3,2-a]pyrimidin-3-one-κN)­cobalt(II)]

The title compound, [Co₂(C₂H₃O₂)₄(C₁₃H₁₂N₂OS)₂], is a binuclear complex, which occupies a special position at an inversion centre. Each Co atom has a distorted octahedral coordination, which involves four O atoms of four μ-acetate groups [Co—O = 1.9617 (19)–1.977 (2) Å] and the N atom of the 2-benzyl­idene-6,7-di­hydro-5H-thia­zolo­[3,2-a]­pyrimidin-3-one ligand [Co—N = 2.214 (2) Å]; the coordination octahedron is completed by the Co—Co bond of 2.6708 (8) Å.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.033
• wR factor = 0.194
• Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.90
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.86
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   O2      ..       9.10 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   O4      ..       9.94 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N1      ..       9.19 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   O3_a    ..       6.50 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   O5_a    ..       7.91 su
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O2
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Co1

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.855
            Tmax scaled      0.855 Tmin scaled      0.702

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

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

Tetrakis(µ-acetato-O:O')bis[(2-benzylidene-6,7-dihydro-5H-thiazolo[3,2-a] pyrimidin-3-one)cobalt(II)]

Crystal data

[Co2(C2H3O2)4(C13H12N2OS)2]	F(000) = 1736
Mr = 842.65	Dx = 1.587 Mg m^−3
Monoclinic, C2/c	Melting point: 555 K
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 22.268 (6) Å	Cell parameters from 1020 reflections
b = 12.924 (4) Å	θ = 3.1–26.0°
c = 14.674 (4) Å	µ = 1.12 mm^−1
β = 123.375 (4)°	T = 293 K
V = 3526.5 (17) Å^3	Block, blue
Z = 4	0.22 × 0.18 × 0.14 mm

Data collection

Bruker SMART CCD area-detector diffractometer	3625 independent reflections
Radiation source: fine-focus sealed tube	2816 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
φ and ω scans	θmax = 26.4°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 1997)	h = −23→27
Tmin = 0.821, Tmax = 1.000	k = −16→14
10022 measured reflections	l = −18→12

Refinement

Refinement on F^2	H-atom parameters constrained
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.084P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.033	(Δ/σ)max = 0.002
wR(F^2) = 0.194	Δρmax = 0.37 e Å^−3
S = 1.04	Δρmin = −0.41 e Å^−3
3625 reflections	Extinction correction: SHELXL97
238 parameters	Extinction coefficient: 0.0031 (2)
0 restraints

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	0.052626 (16)	0.43095 (2)	0.05556 (3)	0.02764 (12)
S1	0.02137 (3)	0.17599 (5)	0.11147 (6)	0.04320 (19)
O1	0.15789 (11)	−0.04697 (15)	0.22235 (19)	0.0565 (6)
N1	0.12767 (11)	0.30589 (16)	0.15814 (18)	0.0374 (5)
N2	0.15660 (11)	0.12970 (16)	0.21094 (17)	0.0372 (5)
C1	0.20530 (13)	0.3292 (2)	0.2130 (3)	0.0482 (7)
H1A	0.2145	0.3986	0.2430	0.058*
H1B	0.2179	0.3275	0.1594	0.058*
C2	0.25250 (15)	0.2537 (2)	0.3035 (2)	0.0510 (7)
H2A	0.2461	0.2636	0.3632	0.061*
H2B	0.3025	0.2672	0.3308	0.061*
C3	0.23436 (13)	0.1431 (2)	0.2638 (2)	0.0452 (7)
H3A	0.2477	0.1291	0.2123	0.054*
H3B	0.2603	0.0957	0.3247	0.054*
C4	0.11079 (13)	0.21350 (19)	0.1640 (2)	0.0342 (5)
C5	0.12489 (14)	0.0336 (2)	0.1955 (2)	0.0396 (6)
C6	0.04599 (14)	0.0461 (2)	0.1428 (2)	0.0385 (6)
C7	0.00417 (14)	−0.0350 (2)	0.1253 (2)	0.0417 (6)
H7	0.0274	−0.0987	0.1437	0.050*
C8	−0.07251 (14)	−0.0393 (2)	0.0816 (2)	0.0407 (6)
C9	−0.11410 (16)	0.0469 (2)	0.0675 (3)	0.0567 (8)
H9	−0.0934	0.1124	0.0827	0.068*
C10	−0.18588 (17)	0.0367 (3)	0.0310 (3)	0.0625 (9)
H10	−0.2128	0.0954	0.0218	0.075*
C11	−0.21760 (17)	−0.0588 (3)	0.0084 (3)	0.0603 (9)
H11	−0.2657	−0.0652	−0.0152	0.072*
C12	−0.17761 (17)	−0.1449 (3)	0.0208 (3)	0.0586 (8)
H12	−0.1989	−0.2099	0.0048	0.070*
C13	−0.10541 (16)	−0.1357 (2)	0.0572 (2)	0.0478 (7)
H13	−0.0790	−0.1947	0.0652	0.057*
O2	0.10564 (10)	0.49276 (16)	−0.00353 (17)	0.0515 (5)
O3	0.01541 (10)	0.60443 (15)	−0.09709 (17)	0.0468 (5)
C14	0.07582 (14)	0.5676 (2)	−0.0678 (2)	0.0392 (6)
C15	0.11445 (16)	0.6190 (3)	−0.1128 (3)	0.0544 (8)
H15A	0.1513	0.6635	−0.0582	0.082*
H15B	0.0809	0.6592	−0.1757	0.082*
H15C	0.1359	0.5673	−0.1332	0.082*
O4	−0.00434 (10)	0.35135 (15)	−0.08078 (16)	0.0492 (5)
O5	−0.09534 (10)	0.46361 (15)	−0.17070 (15)	0.0490 (5)
C16	−0.06290 (14)	0.3811 (2)	−0.1632 (2)	0.0403 (6)
C17	−0.09765 (18)	0.3130 (3)	−0.2622 (3)	0.0622 (9)
H17A	−0.1473	0.3319	−0.3101	0.093*
H17B	−0.0943	0.2421	−0.2404	0.093*
H17C	−0.0736	0.3215	−0.2995	0.093*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.02475 (17)	0.02329 (18)	0.03225 (19)	0.00478 (13)	0.01402 (14)	0.00308 (13)
S1	0.0301 (3)	0.0294 (3)	0.0626 (5)	0.0033 (3)	0.0207 (3)	0.0061 (3)
O1	0.0499 (12)	0.0351 (11)	0.0778 (15)	0.0133 (9)	0.0310 (11)	0.0093 (10)
N1	0.0291 (10)	0.0329 (12)	0.0447 (12)	0.0013 (9)	0.0168 (10)	0.0037 (9)
N2	0.0286 (11)	0.0343 (12)	0.0429 (12)	0.0068 (9)	0.0160 (10)	0.0064 (9)
C1	0.0300 (13)	0.0429 (16)	0.0636 (19)	−0.0019 (12)	0.0205 (14)	0.0048 (14)
C2	0.0308 (14)	0.0513 (17)	0.0549 (18)	−0.0002 (12)	0.0133 (13)	0.0013 (14)
C3	0.0293 (13)	0.0480 (16)	0.0494 (16)	0.0069 (12)	0.0160 (12)	0.0074 (13)
C4	0.0301 (12)	0.0319 (13)	0.0382 (14)	0.0055 (10)	0.0173 (11)	0.0033 (10)
C5	0.0377 (14)	0.0320 (13)	0.0460 (15)	0.0066 (11)	0.0210 (12)	0.0058 (11)
C6	0.0394 (14)	0.0319 (14)	0.0426 (14)	0.0045 (11)	0.0216 (12)	0.0041 (11)
C7	0.0443 (15)	0.0317 (14)	0.0461 (16)	0.0039 (12)	0.0230 (13)	0.0059 (11)
C8	0.0456 (15)	0.0366 (14)	0.0386 (15)	−0.0019 (12)	0.0224 (13)	0.0054 (11)
C9	0.0469 (17)	0.0399 (17)	0.082 (2)	−0.0024 (13)	0.0346 (17)	0.0027 (15)
C10	0.0468 (17)	0.057 (2)	0.080 (2)	0.0046 (15)	0.0325 (17)	0.0082 (17)
C11	0.0438 (17)	0.071 (2)	0.0579 (19)	−0.0108 (16)	0.0224 (15)	0.0065 (17)
C12	0.0532 (18)	0.0532 (19)	0.062 (2)	−0.0161 (16)	0.0273 (17)	0.0011 (16)
C13	0.0565 (18)	0.0400 (16)	0.0470 (16)	−0.0077 (13)	0.0286 (15)	0.0013 (13)
O2	0.0402 (10)	0.0544 (13)	0.0638 (13)	0.0115 (9)	0.0310 (10)	0.0172 (10)
O3	0.0425 (11)	0.0412 (11)	0.0626 (13)	0.0054 (9)	0.0327 (10)	0.0090 (9)
C14	0.0346 (13)	0.0389 (15)	0.0433 (15)	−0.0012 (11)	0.0210 (12)	−0.0022 (12)
C15	0.0483 (17)	0.061 (2)	0.0603 (19)	−0.0015 (15)	0.0338 (16)	0.0067 (16)
O4	0.0492 (11)	0.0420 (11)	0.0451 (11)	0.0099 (9)	0.0187 (10)	−0.0015 (9)
O5	0.0440 (11)	0.0402 (11)	0.0494 (12)	0.0035 (9)	0.0173 (9)	−0.0052 (9)
C16	0.0399 (14)	0.0371 (15)	0.0435 (15)	−0.0002 (12)	0.0226 (13)	−0.0010 (12)
C17	0.067 (2)	0.055 (2)	0.0492 (18)	0.0024 (17)	0.0219 (17)	−0.0123 (15)

Geometric parameters (Å, º)

Co1—O5^i	1.9617 (19)	C7—H7	0.9300
Co1—O4	1.969 (2)	C8—C13	1.389 (4)
Co1—O3^i	1.9728 (19)	C8—C9	1.390 (4)
Co1—O2	1.977 (2)	C9—C10	1.385 (4)
Co1—N1	2.214 (2)	C9—H9	0.9300
Co1—Co1^i	2.6708 (8)	C10—C11	1.369 (4)
S1—C6	1.747 (3)	C10—H10	0.9300
S1—C4	1.762 (3)	C11—C12	1.373 (5)
O1—C5	1.209 (3)	C11—H11	0.9300
N1—C4	1.269 (3)	C12—C13	1.393 (4)
N1—C1	1.482 (3)	C12—H12	0.9300
N2—C4	1.384 (3)	C13—H13	0.9300
N2—C5	1.384 (3)	O2—C14	1.256 (3)
N2—C3	1.467 (3)	O3—C14	1.259 (3)
C1—C2	1.512 (4)	O3—Co1^i	1.9728 (19)
C1—H1A	0.9700	C14—C15	1.497 (4)
C1—H1B	0.9700	C15—H15A	0.9600
C2—C3	1.512 (4)	C15—H15B	0.9600
C2—H2A	0.9700	C15—H15C	0.9600
C2—H2B	0.9700	O4—C16	1.255 (3)
C3—H3A	0.9700	O5—C16	1.259 (3)
C3—H3B	0.9700	O5—Co1^i	1.9617 (19)
C5—C6	1.489 (4)	C16—C17	1.498 (4)
C6—C7	1.330 (4)	C17—H17A	0.9600
C7—C8	1.458 (4)	C17—H17B	0.9600
O5^i—Co1—O4	166.92 (8)	C7—C6—S1	128.4 (2)
O5^i—Co1—O3^i	89.19 (9)	C5—C6—S1	110.55 (19)
O4—Co1—O3^i	91.02 (9)	C6—C7—C8	129.9 (3)
O5^i—Co1—O2	88.48 (9)	C6—C7—H7	115.0
O4—Co1—O2	88.39 (9)	C8—C7—H7	115.0
O3^i—Co1—O2	166.99 (8)	C13—C8—C9	117.9 (3)
O5^i—Co1—N1	95.42 (8)	C13—C8—C7	118.2 (3)
O4—Co1—N1	97.63 (8)	C9—C8—C7	123.9 (3)
O3^i—Co1—N1	92.38 (8)	C10—C9—C8	120.9 (3)
O2—Co1—N1	100.58 (8)	C10—C9—H9	119.5
O5^i—Co1—Co1^i	84.75 (6)	C8—C9—H9	119.5
O4—Co1—Co1^i	82.55 (6)	C11—C10—C9	120.8 (3)
O3^i—Co1—Co1^i	77.19 (6)	C11—C10—H10	119.6
O2—Co1—Co1^i	89.85 (6)	C9—C10—H10	119.6
N1—Co1—Co1^i	169.57 (6)	C10—C11—C12	119.2 (3)
C6—S1—C4	91.93 (12)	C10—C11—H11	120.4
C4—N1—C1	117.1 (2)	C12—C11—H11	120.4
C4—N1—Co1	126.30 (17)	C11—C12—C13	120.6 (3)
C1—N1—Co1	116.06 (16)	C11—C12—H12	119.7
C4—N2—C5	116.8 (2)	C13—C12—H12	119.7
C4—N2—C3	120.2 (2)	C8—C13—C12	120.6 (3)
C5—N2—C3	122.7 (2)	C8—C13—H13	119.7
N1—C1—C2	112.7 (2)	C12—C13—H13	119.7
N1—C1—H1A	109.1	C14—O2—Co1	116.34 (17)
C2—C1—H1A	109.1	C14—O3—Co1^i	131.67 (18)
N1—C1—H1B	109.1	O2—C14—O3	124.9 (3)
C2—C1—H1B	109.1	O2—C14—C15	118.5 (2)
H1A—C1—H1B	107.8	O3—C14—C15	116.6 (3)
C1—C2—C3	111.2 (2)	C14—C15—H15A	109.5
C1—C2—H2A	109.4	C14—C15—H15B	109.5
C3—C2—H2A	109.4	H15A—C15—H15B	109.5
C1—C2—H2B	109.4	C14—C15—H15C	109.5
C3—C2—H2B	109.4	H15A—C15—H15C	109.5
N2—C3—C2	107.7 (2)	H15B—C15—H15C	109.5
N2—C3—H3A	110.2	C16—O4—Co1	124.49 (18)
C2—C3—H3A	110.2	C16—O5—Co1^i	122.03 (17)
N2—C3—H3B	110.2	O4—C16—O5	125.8 (3)
C2—C3—H3B	110.2	O4—C16—C17	117.6 (3)
H3A—C3—H3B	108.5	O5—C16—C17	116.6 (2)
N1—C4—N2	127.2 (2)	C16—C17—H17A	109.5
N1—C4—S1	122.34 (19)	C16—C17—H17B	109.5
N2—C4—S1	110.41 (18)	H17A—C17—H17B	109.5
O1—C5—N2	123.7 (2)	C16—C17—H17C	109.5
O1—C5—C6	126.5 (2)	H17A—C17—H17C	109.5
N2—C5—C6	109.7 (2)	H17B—C17—H17C	109.5
C7—C6—C5	121.0 (2)
O5^i—Co1—N1—C4	134.3 (2)	N2—C5—C6—S1	3.9 (3)
O4—Co1—N1—C4	−46.4 (2)	C4—S1—C6—C7	−179.6 (3)
O3^i—Co1—N1—C4	44.9 (2)	C4—S1—C6—C5	0.5 (2)
O2—Co1—N1—C4	−136.2 (2)	C5—C6—C7—C8	175.9 (3)
Co1^i—Co1—N1—C4	43.9 (5)	S1—C6—C7—C8	−4.1 (5)
O5^i—Co1—N1—C1	−54.5 (2)	C6—C7—C8—C13	171.1 (3)
O4—Co1—N1—C1	124.7 (2)	C6—C7—C8—C9	−11.9 (5)
O3^i—Co1—N1—C1	−144.0 (2)	C13—C8—C9—C10	0.5 (5)
O2—Co1—N1—C1	34.9 (2)	C7—C8—C9—C10	−176.5 (3)
Co1^i—Co1—N1—C1	−145.0 (3)	C8—C9—C10—C11	0.2 (6)
C4—N1—C1—C2	−23.4 (4)	C9—C10—C11—C12	−0.8 (6)
Co1—N1—C1—C2	164.6 (2)	C10—C11—C12—C13	0.7 (5)
N1—C1—C2—C3	52.3 (3)	C9—C8—C13—C12	−0.6 (4)
C4—N2—C3—C2	27.1 (3)	C7—C8—C13—C12	176.5 (3)
C5—N2—C3—C2	−159.5 (2)	C11—C12—C13—C8	0.0 (5)
C1—C2—C3—N2	−52.1 (3)	O5^i—Co1—O2—C14	−85.4 (2)
C1—N1—C4—N2	−4.0 (4)	O4—Co1—O2—C14	81.9 (2)
Co1—N1—C4—N2	167.06 (19)	O3^i—Co1—O2—C14	−5.7 (5)
C1—N1—C4—S1	175.3 (2)	N1—Co1—O2—C14	179.3 (2)
Co1—N1—C4—S1	−13.6 (3)	Co1^i—Co1—O2—C14	−0.7 (2)
C5—N2—C4—N1	−172.1 (3)	Co1—O2—C14—O3	−0.6 (4)
C3—N2—C4—N1	1.6 (4)	Co1—O2—C14—C15	178.5 (2)
C5—N2—C4—S1	8.5 (3)	Co1^i—O3—C14—O2	2.6 (4)
C3—N2—C4—S1	−177.8 (2)	Co1^i—O3—C14—C15	−176.61 (19)
C6—S1—C4—N1	175.7 (2)	O5^i—Co1—O4—C16	−15.5 (5)
C6—S1—C4—N2	−4.8 (2)	O3^i—Co1—O4—C16	75.3 (2)
C4—N2—C5—O1	172.3 (3)	O2—Co1—O4—C16	−91.7 (2)
C3—N2—C5—O1	−1.2 (4)	N1—Co1—O4—C16	167.9 (2)
C4—N2—C5—C6	−8.0 (3)	Co1^i—Co1—O4—C16	−1.6 (2)
C3—N2—C5—C6	178.4 (2)	Co1—O4—C16—O5	−2.5 (4)
O1—C5—C6—C7	3.6 (5)	Co1—O4—C16—C17	177.3 (2)
N2—C5—C6—C7	−176.0 (3)	Co1^i—O5—C16—O4	6.8 (4)
O1—C5—C6—S1	−176.5 (3)	Co1^i—O5—C16—C17	−173.0 (2)

Symmetry code: (i) −x, −y+1, −z.