Di­aqua­bis­[2,5-bis(4-pyridyl)-1,3,4-thia­di­azole]­di­thio­cyanato­cobalt(II) dihydrate

In the crystal structure of mononuclear [Co(SCN)₂(L)₂(H₂O)₂]·2H₂O [L is 2,5-bis(4-pyridyl)-1,3,4-thia­diazole, C₁₂H₈N₄S], the Co^II atom exists in an octahedral environment composed of two N atoms of the SCN^- groups and two aqua ligands, along with the two N atoms from two monodentate L ligands that are positioned trans to each other. Hydro­gen-bonding interactions between the mononuclear units and uncoordinated water mol­ecules result in a two-dimensional supramol­ecular network structure. The Co atom lies on a special position of site symmetry.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.040
• wR factor = 0.102
• Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O2W    -   H2WA   ...          ?

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S2     -   C13      =       5.74 su
PLAT322_ALERT_2_C Check Hybridisation of  S1     in Main Residue .          ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 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
   3 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, 1998); cell refinement: SAINT; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXL97.

Diaquabis[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]dithiocyanatocobalt(II) dihydrate

Crystal data

[Co(SCN)2(C12H8N4S)2(H2O)2]·2H2O	Z = 1
Mr = 727.76	F(000) = 373
Triclinic, P1	Dx = 1.572 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.0566 (5) Å	Cell parameters from 674 reflections
b = 8.3022 (6) Å	θ = 2.3–24.2°
c = 14.8495 (10) Å	µ = 0.88 mm^−1
α = 104.593 (2)°	T = 293 K
β = 93.149 (1)°	Block, red
γ = 112.148 (1)°	0.38 × 0.32 × 0.22 mm
V = 768.79 (9) Å^3

Data collection

Bruker SMART CCD area-detector diffractometer	2695 independent reflections
Radiation source: fine-focus sealed tube	2126 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.050
φ and ω scans	θmax = 25.0°, θmin = 1.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −7→8
Tmin = 0.731, Tmax = 0.830	k = −9→9
4193 measured reflections	l = −17→14

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)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.102	H-atom parameters constrained
S = 1.01	w = 1/[σ^2(Fo^2) + (0.0535P)^2] where P = (Fo^2 + 2Fc^2)/3
2695 reflections	(Δ/σ)max < 0.001
205 parameters	Δρmax = 0.46 e Å^−3
4 restraints	Δρmin = −0.28 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.5000	0.5000	1.0000	0.02668 (18)
S1	1.03704 (13)	0.72056 (13)	0.59599 (6)	0.0425 (2)
N1	0.5995 (4)	0.5615 (3)	0.87210 (16)	0.0307 (6)
N2	0.6742 (4)	0.7078 (4)	0.55877 (19)	0.0449 (7)
N3	0.7680 (4)	0.7419 (4)	0.48311 (18)	0.0438 (7)
N4	1.3531 (4)	0.8726 (4)	0.28936 (19)	0.0459 (7)
C1	0.4732 (5)	0.5800 (4)	0.8084 (2)	0.0383 (8)
H1A	0.3399	0.5636	0.8198	0.046*
C2	0.5292 (5)	0.6217 (5)	0.7272 (2)	0.0421 (8)
H2A	0.4346	0.6300	0.6843	0.050*
C3	0.7294 (5)	0.6512 (4)	0.7102 (2)	0.0330 (7)
C4	0.8613 (5)	0.6356 (4)	0.7760 (2)	0.0393 (8)
H4A	0.9973	0.6565	0.7677	0.047*
C5	0.7902 (5)	0.5888 (4)	0.8541 (2)	0.0373 (7)
H5A	0.8805	0.5756	0.8968	0.045*
C6	0.7939 (5)	0.6923 (4)	0.6230 (2)	0.0348 (7)
C7	0.9566 (5)	0.7504 (4)	0.4915 (2)	0.0342 (7)
C8	1.0933 (5)	0.7870 (4)	0.4207 (2)	0.0341 (7)
C9	1.0238 (5)	0.8181 (5)	0.3403 (2)	0.0430 (8)
H9A	0.8895	0.8107	0.3288	0.052*
C10	1.1601 (5)	0.8607 (5)	0.2771 (2)	0.0481 (9)
H10A	1.1131	0.8820	0.2233	0.058*
C11	1.4152 (5)	0.8367 (5)	0.3655 (2)	0.0468 (9)
H11A	1.5487	0.8409	0.3741	0.056*
C12	1.2925 (5)	0.7936 (4)	0.4320 (2)	0.0418 (8)
H12A	1.3428	0.7692	0.4840	0.050*
S2	0.79008 (13)	0.05595 (11)	0.96369 (6)	0.0425 (2)
O1W	0.2488 (3)	0.2691 (3)	0.91010 (15)	0.0401 (5)
H1WA	0.1397	0.2341	0.9360	0.060*
H1WB	0.2678	0.1725	0.8817	0.060*
N5	0.6827 (4)	0.3541 (4)	0.99392 (19)	0.0376 (6)
C13	0.7278 (4)	0.2311 (4)	0.9808 (2)	0.0298 (7)
O2W	0.3285 (4)	−0.0224 (3)	0.81157 (17)	0.0555 (7)
H2WB	0.4332	0.0305	0.7852	0.083*
H2WA	0.3718	−0.0612	0.8546	0.083*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0281 (3)	0.0289 (3)	0.0290 (3)	0.0147 (2)	0.0103 (2)	0.0124 (2)
S1	0.0442 (5)	0.0630 (6)	0.0332 (5)	0.0275 (4)	0.0149 (4)	0.0247 (4)
N1	0.0341 (14)	0.0330 (14)	0.0291 (14)	0.0156 (11)	0.0098 (11)	0.0117 (11)
N2	0.0427 (16)	0.0628 (19)	0.0364 (16)	0.0220 (14)	0.0127 (13)	0.0241 (14)
N3	0.0418 (16)	0.0621 (19)	0.0329 (15)	0.0211 (14)	0.0116 (12)	0.0216 (14)
N4	0.0462 (17)	0.0570 (18)	0.0383 (17)	0.0209 (14)	0.0172 (13)	0.0182 (14)
C1	0.0343 (17)	0.052 (2)	0.0361 (18)	0.0209 (15)	0.0124 (14)	0.0180 (16)
C2	0.0424 (18)	0.058 (2)	0.0354 (19)	0.0253 (16)	0.0109 (15)	0.0202 (17)
C3	0.0389 (17)	0.0287 (16)	0.0304 (17)	0.0116 (13)	0.0104 (13)	0.0091 (13)
C4	0.0318 (16)	0.053 (2)	0.0340 (18)	0.0132 (15)	0.0113 (14)	0.0191 (16)
C5	0.0338 (17)	0.0473 (19)	0.0323 (17)	0.0148 (14)	0.0055 (13)	0.0171 (15)
C6	0.0379 (17)	0.0368 (17)	0.0325 (17)	0.0150 (14)	0.0120 (14)	0.0139 (14)
C7	0.0429 (18)	0.0371 (17)	0.0270 (16)	0.0178 (14)	0.0073 (13)	0.0138 (14)
C8	0.0411 (18)	0.0328 (17)	0.0275 (16)	0.0132 (14)	0.0096 (13)	0.0095 (14)
C9	0.0393 (18)	0.062 (2)	0.0348 (19)	0.0227 (16)	0.0126 (14)	0.0213 (17)
C10	0.048 (2)	0.070 (2)	0.0330 (19)	0.0253 (18)	0.0112 (15)	0.0235 (18)
C11	0.0355 (18)	0.061 (2)	0.047 (2)	0.0210 (16)	0.0145 (16)	0.0162 (18)
C12	0.0453 (19)	0.051 (2)	0.0338 (18)	0.0215 (16)	0.0072 (15)	0.0175 (16)
S2	0.0438 (5)	0.0370 (5)	0.0594 (6)	0.0239 (4)	0.0170 (4)	0.0217 (4)
O1W	0.0336 (11)	0.0381 (12)	0.0426 (13)	0.0091 (10)	0.0116 (10)	0.0089 (10)
N5	0.0414 (15)	0.0427 (15)	0.0432 (16)	0.0281 (13)	0.0156 (12)	0.0180 (13)
C13	0.0257 (15)	0.0367 (17)	0.0292 (16)	0.0114 (13)	0.0095 (12)	0.0142 (14)
O2W	0.0523 (15)	0.0572 (16)	0.0451 (15)	0.0111 (12)	0.0152 (12)	0.0110 (12)

Geometric parameters (Å, º)

Co1—N1	2.174 (2)	C3—C6	1.474 (4)
Co1—N5	2.067 (2)	C4—C5	1.375 (4)
Co1—O1W	2.118 (2)	C4—H4A	0.9300
Co1—N5^i	2.067 (2)	C5—H5A	0.9300
Co1—O1W^i	2.118 (2)	C7—C8	1.476 (4)
Co1—N1^i	2.174 (2)	C8—C12	1.385 (5)
S1—C6	1.726 (3)	C8—C9	1.386 (4)
S1—C7	1.730 (3)	C9—C10	1.393 (4)
N1—C5	1.332 (4)	C9—H9A	0.9300
N1—C1	1.340 (4)	C10—H10A	0.9300
N2—C6	1.302 (4)	C11—C12	1.376 (4)
N2—N3	1.372 (4)	C11—H11A	0.9300
N3—C7	1.303 (4)	C12—H12A	0.9300
N4—C10	1.327 (4)	S2—C13	1.637 (3)
N4—C11	1.331 (4)	O1W—H1WA	0.8635
C1—C2	1.375 (4)	O1W—H1WB	0.8691
C1—H1A	0.9300	N5—C13	1.155 (4)
C2—C3	1.389 (4)	O2W—H2WB	0.8749
C2—H2A	0.9300	O2W—H2WA	0.8722
C3—C4	1.375 (4)
N1^i—Co1—N1	180	C5—C4—H4A	120.3
N1—Co1—N5	88.71 (10)	C3—C4—H4A	120.3
N1—Co1—N5^i	91.29 (10)	N1—C5—C4	123.8 (3)
N1—Co1—O1w	86.49 (8)	N1—C5—H5A	118.1
N1—Co1—O1w^i	93.51 (9)	C4—C5—H5A	118.1
N1^i—Co1—N5	91.29 (10)	N2—C6—C3	123.8 (3)
N1^i—Co1—N5^i	88.71 (10)	N2—C6—S1	113.7 (2)
N1^i—Co1—O1w	93.51 (9)	C3—C6—S1	122.4 (2)
N1^i—Co1—O1w^i	86.49 (8)	N3—C7—C8	124.0 (3)
N5—Co1—N5^i	180	N3—C7—S1	113.6 (2)
N5—Co1—O1w	91.13 (10)	C8—C7—S1	122.4 (2)
N5—Co1—O1w^i	88.87 (10)	C12—C8—C9	118.0 (3)
N5^i—Co1—O1w	88.87 (10)	C12—C8—C7	122.2 (3)
N5^i—Co1—O1w^i	91.13 (10)	C9—C8—C7	119.8 (3)
O1w—Co1—O1w^i	180	C8—C9—C10	118.4 (3)
C6—S1—C7	87.05 (15)	C8—C9—H9A	120.8
C5—N1—C1	116.3 (3)	C10—C9—H9A	120.8
C5—N1—Co1	122.24 (19)	N4—C10—C9	123.6 (3)
C1—N1—Co1	121.4 (2)	N4—C10—H10A	118.2
C6—N2—N3	112.8 (3)	C9—C10—H10A	118.2
C7—N3—N2	112.7 (3)	N4—C11—C12	123.6 (3)
C10—N4—C11	117.2 (3)	N4—C11—H11A	118.2
N1—C1—C2	123.8 (3)	C12—C11—H11A	118.2
N1—C1—H1A	118.1	C11—C12—C8	119.2 (3)
C2—C1—H1A	118.1	C11—C12—H12A	120.4
C1—C2—C3	118.8 (3)	C8—C12—H12A	120.4
C1—C2—H2A	120.6	Co1—O1W—H1WA	113.4
C3—C2—H2A	120.6	Co1—O1W—H1WB	119.9
C4—C3—C2	117.7 (3)	H1WA—O1W—H1WB	107.4
C4—C3—C6	121.8 (3)	C13—N5—Co1	159.7 (3)
C2—C3—C6	120.5 (3)	N5—C13—S2	179.1 (3)
C5—C4—C3	119.4 (3)	H2WB—O2W—H2WA	108.9
N5—Co1—N1—C5	−35.1 (2)	C2—C3—C6—S1	−177.2 (2)
N5^i—Co1—N1—C5	144.9 (2)	C7—S1—C6—N2	−0.9 (3)
O1W^i—Co1—N1—C5	53.7 (2)	C7—S1—C6—C3	178.1 (3)
O1W—Co1—N1—C5	−126.3 (2)	N2—N3—C7—C8	−179.4 (3)
N5—Co1—N1—C1	147.2 (2)	N2—N3—C7—S1	−1.0 (4)
N5^i—Co1—N1—C1	−32.8 (2)	C6—S1—C7—N3	1.1 (3)
O1W^i—Co1—N1—C1	−124.0 (2)	C6—S1—C7—C8	179.5 (3)
O1W—Co1—N1—C1	56.0 (2)	N3—C7—C8—C12	−179.5 (3)
C6—N2—N3—C7	0.3 (4)	S1—C7—C8—C12	2.3 (4)
C5—N1—C1—C2	1.1 (5)	N3—C7—C8—C9	1.2 (5)
Co1—N1—C1—C2	178.9 (3)	S1—C7—C8—C9	−177.0 (3)
N1—C1—C2—C3	−1.6 (5)	C12—C8—C9—C10	−2.3 (5)
C1—C2—C3—C4	0.4 (5)	C7—C8—C9—C10	177.0 (3)
C1—C2—C3—C6	178.7 (3)	C11—N4—C10—C9	1.8 (5)
C2—C3—C4—C5	1.2 (5)	C8—C9—C10—N4	0.3 (6)
C6—C3—C4—C5	−177.0 (3)	C10—N4—C11—C12	−1.9 (5)
C1—N1—C5—C4	0.7 (5)	N4—C11—C12—C8	−0.2 (5)
Co1—N1—C5—C4	−177.1 (3)	C9—C8—C12—C11	2.3 (5)
C3—C4—C5—N1	−1.8 (5)	C7—C8—C12—C11	−177.0 (3)
N3—N2—C6—C3	−178.4 (3)	O1W^i—Co1—N5—C13	163.5 (7)
N3—N2—C6—S1	0.6 (4)	O1W—Co1—N5—C13	−16.5 (7)
C4—C3—C6—N2	179.9 (3)	N1^i—Co1—N5—C13	77.0 (7)
C2—C3—C6—N2	1.7 (5)	N1—Co1—N5—C13	−103.0 (7)
C4—C3—C6—S1	1.0 (4)

Symmetry code: (i) −x+1, −y+1, −z+2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1wa···S2^ii	0.86	2.47	3.304 (3)	162
O1w—H1wb···O2w	0.87	1.90	2.766 (3)	174
O2w—H2wb···N4^iii	0.88	1.97	2.836 (4)	173

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