Poly[[cyanato­cobalt(II)]bis­[μ-1,4-bis­(1,2,4-triazol-1-ylmeth­yl)benzene]]

The coordination geometry of the Co^II atom in the title complex, [Co(NCO)₂(C₁₂H₁₂N₆)₂]_n or [Co(NCO)₂(bbtz)₂]_n, where bbtz is 1,4-bis­(1,2,4-triazol-1-meth­yl)benzene, is dis­torted octa­hedral, in which the Co^II atom lies on an inversion centre and is coordinated by four N atoms from the triazole rings of four symmetry-related bbtz ligands and two N atoms from two symmetry-related monodentate NCO⁻ ligands. The Co^II atoms are bridged by four bbtz ligands to form a two-dimensional (4,4)-network.

Key indicators

• Single-crystal X-ray study
• T = 193 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.036
• wR factor = 0.086
• Data-to-parameter ratio = 13.1

checkCIF/PLATON results

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Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13

   0 ALERT level A = In general: serious problem
   0 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

poly[[cyanatocobalt(II)]bis[µ-1,4-bis(1,2,4-triazol-1-ylmethyl)benzene]]

Crystal data

[Co(NCO)2(C12H12N6)2]	F(000) = 642
Mr = 623.52	Dx = 1.480 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 5243 reflections
a = 8.4172 (14) Å	θ = 3.0–25.4°
b = 20.228 (3) Å	µ = 0.67 mm^−1
c = 8.4801 (12) Å	T = 193 K
β = 104.225 (4)°	Block, red
V = 1399.6 (4) Å^3	0.31 × 0.21 × 0.19 mm
Z = 2

Data collection

Rigaku Mercury CCD diffractometer	2566 independent reflections
Radiation source: fine-focus sealed tube	2317 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
ω scans	θmax = 25.4°, θmin = 3.2°
Absorption correction: multi-scan (Jacobson, 1998)	h = −10→10
Tmin = 0.820, Tmax = 0.884	k = −24→20
13731 measured reflections	l = −10→9

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)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.086	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0384P)^2 + 0.782P] where P = (Fo^2 + 2Fc^2)/3
2566 reflections	(Δ/σ)max < 0.001
196 parameters	Δρmax = 0.21 e Å^−3
0 restraints	Δρmin = −0.28 e Å^−3

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	0.0000	0.5000	0.5000	0.02693 (13)
O1	0.51465 (19)	0.53547 (9)	0.7705 (2)	0.0531 (5)
N1	0.1425 (2)	0.58300 (8)	0.0908 (2)	0.0302 (4)
N2	−0.0206 (2)	0.58522 (10)	0.0228 (2)	0.0438 (5)
N3	0.0295 (2)	0.54673 (8)	0.2787 (2)	0.0304 (4)
N4	0.8049 (2)	0.83585 (8)	0.2075 (2)	0.0321 (4)
N5	0.9323 (2)	0.80170 (9)	0.1740 (2)	0.0418 (5)
N6	0.9241 (2)	0.90596 (8)	0.0795 (2)	0.0310 (4)
N7	0.2450 (2)	0.52289 (10)	0.6056 (2)	0.0377 (4)
C1	0.3759 (3)	0.65474 (10)	0.0745 (2)	0.0321 (5)
C2	0.5225 (3)	0.63983 (11)	0.1823 (3)	0.0425 (5)
H2A	0.5513	0.5949	0.2064	0.051*
C3	0.6286 (3)	0.68923 (11)	0.2560 (3)	0.0420 (6)
H3A	0.7295	0.6778	0.3294	0.050*
C4	0.5894 (3)	0.75483 (10)	0.2239 (2)	0.0332 (5)
C5	0.4433 (3)	0.76981 (11)	0.1139 (3)	0.0470 (6)
H5A	0.4149	0.8147	0.0891	0.056*
C6	0.3377 (3)	0.72038 (12)	0.0394 (3)	0.0454 (6)
H6A	0.2383	0.7317	−0.0365	0.054*
C7	0.2626 (3)	0.59985 (12)	−0.0031 (3)	0.0397 (5)
H7A	0.2036	0.6134	−0.1142	0.048*
H7B	0.3283	0.5601	−0.0126	0.048*
C8	0.7032 (3)	0.80811 (11)	0.3082 (3)	0.0406 (5)
H8A	0.6376	0.8440	0.3403	0.049*
H8B	0.7753	0.7897	0.4088	0.049*
C9	−0.0825 (3)	0.56267 (11)	0.1410 (3)	0.0383 (5)
H9A	−0.1970	0.5580	0.1298	0.046*
C10	0.1695 (3)	0.56017 (11)	0.2417 (2)	0.0337 (5)
H10A	0.2748	0.5543	0.3131	0.040*
C11	0.9988 (3)	0.84645 (11)	0.0966 (3)	0.0381 (5)
H11A	1.0922	0.8374	0.0560	0.046*
C12	0.8025 (2)	0.89687 (10)	0.1510 (2)	0.0311 (5)
H12A	0.7245	0.9296	0.1605	0.037*
C13	0.3773 (3)	0.52924 (10)	0.6847 (3)	0.0299 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0231 (2)	0.0326 (2)	0.0270 (2)	0.00188 (15)	0.00983 (16)	0.00158 (16)
O1	0.0266 (9)	0.0669 (12)	0.0627 (11)	−0.0061 (8)	0.0052 (8)	0.0003 (9)
N1	0.0292 (9)	0.0346 (9)	0.0283 (9)	−0.0061 (7)	0.0095 (7)	0.0005 (7)
N2	0.0352 (11)	0.0545 (12)	0.0395 (10)	−0.0033 (9)	0.0051 (9)	0.0124 (9)
N3	0.0268 (9)	0.0329 (9)	0.0330 (9)	0.0010 (7)	0.0102 (7)	0.0026 (7)
N4	0.0317 (10)	0.0324 (10)	0.0335 (9)	−0.0065 (7)	0.0107 (8)	−0.0033 (7)
N5	0.0357 (10)	0.0361 (10)	0.0549 (12)	−0.0003 (8)	0.0134 (9)	−0.0018 (9)
N6	0.0275 (9)	0.0350 (10)	0.0324 (9)	−0.0041 (7)	0.0107 (7)	−0.0022 (7)
N7	0.0279 (11)	0.0497 (11)	0.0362 (10)	0.0005 (8)	0.0094 (8)	0.0000 (9)
C1	0.0332 (11)	0.0364 (11)	0.0304 (10)	−0.0069 (9)	0.0151 (9)	0.0030 (9)
C2	0.0424 (13)	0.0287 (11)	0.0550 (14)	−0.0010 (10)	0.0093 (11)	0.0079 (10)
C3	0.0341 (12)	0.0421 (13)	0.0449 (13)	−0.0035 (10)	0.0001 (10)	0.0104 (11)
C4	0.0348 (12)	0.0353 (11)	0.0327 (11)	−0.0072 (9)	0.0145 (9)	0.0019 (9)
C5	0.0435 (14)	0.0303 (12)	0.0650 (16)	0.0004 (10)	0.0089 (12)	0.0076 (11)
C6	0.0326 (12)	0.0463 (14)	0.0526 (14)	−0.0009 (10)	0.0017 (11)	0.0093 (11)
C7	0.0426 (13)	0.0483 (13)	0.0326 (11)	−0.0140 (11)	0.0175 (10)	−0.0033 (10)
C8	0.0497 (14)	0.0419 (13)	0.0344 (11)	−0.0145 (11)	0.0185 (10)	−0.0022 (10)
C9	0.0267 (11)	0.0481 (13)	0.0403 (12)	0.0025 (10)	0.0084 (9)	0.0096 (10)
C10	0.0260 (11)	0.0460 (13)	0.0294 (11)	−0.0025 (9)	0.0077 (9)	0.0023 (9)
C11	0.0299 (12)	0.0367 (12)	0.0497 (13)	−0.0012 (9)	0.0137 (10)	−0.0059 (10)
C12	0.0300 (11)	0.0318 (11)	0.0329 (11)	−0.0042 (8)	0.0103 (9)	−0.0044 (9)
C13	0.0278 (12)	0.0287 (11)	0.0371 (11)	0.0008 (9)	0.0155 (10)	0.0037 (9)

Geometric parameters (Å, º)

Co1—N7^i	2.0884 (19)	C1—C2	1.377 (3)
Co1—N7	2.0884 (19)	C1—C6	1.381 (3)
Co1—N6^ii	2.1660 (17)	C1—C7	1.505 (3)
Co1—N6^iii	2.1660 (17)	C2—C3	1.383 (3)
Co1—N3^i	2.1691 (16)	C2—H2A	0.9500
Co1—N3	2.1691 (16)	C3—C4	1.378 (3)
O1—C13	1.212 (3)	C3—H3A	0.9500
N1—C10	1.327 (3)	C4—C5	1.382 (3)
N1—N2	1.352 (2)	C4—C8	1.501 (3)
N1—C7	1.472 (3)	C5—C6	1.383 (3)
N2—C9	1.319 (3)	C5—H5A	0.9500
N3—C10	1.321 (3)	C6—H6A	0.9500
N3—C9	1.347 (3)	C7—H7A	0.9900
N4—C12	1.322 (3)	C7—H7B	0.9900
N4—N5	1.363 (2)	C8—H8A	0.9900
N4—C8	1.462 (3)	C8—H8B	0.9900
N5—C11	1.320 (3)	C9—H9A	0.9500
N6—C12	1.325 (3)	C10—H10A	0.9500
N6—C11	1.349 (3)	C11—H11A	0.9500
N6—Co1^iv	2.1660 (17)	C12—H12A	0.9500
N7—C13	1.158 (3)
N7^i—Co1—N7	180.0	C4—C3—H3A	119.7
N7^i—Co1—N6^ii	89.57 (7)	C2—C3—H3A	119.7
N7—Co1—N6^ii	90.43 (7)	C3—C4—C5	118.3 (2)
N7^i—Co1—N6^iii	90.43 (7)	C3—C4—C8	120.2 (2)
N7—Co1—N6^iii	89.57 (7)	C5—C4—C8	121.5 (2)
N6^ii—Co1—N6^iii	180.0	C4—C5—C6	121.0 (2)
N7^i—Co1—N3^i	87.91 (7)	C4—C5—H5A	119.5
N7—Co1—N3^i	92.09 (7)	C6—C5—H5A	119.5
N6^ii—Co1—N3^i	90.48 (6)	C1—C6—C5	120.5 (2)
N6^iii—Co1—N3^i	89.52 (6)	C1—C6—H6A	119.8
N7^i—Co1—N3	92.09 (7)	C5—C6—H6A	119.8
N7—Co1—N3	87.91 (7)	N1—C7—C1	112.31 (17)
N6^ii—Co1—N3	89.52 (6)	N1—C7—H7A	109.1
N6^iii—Co1—N3	90.48 (6)	C1—C7—H7A	109.1
N3^i—Co1—N3	180.0	N1—C7—H7B	109.1
C10—N1—N2	109.77 (16)	C1—C7—H7B	109.1
C10—N1—C7	128.63 (18)	H7A—C7—H7B	107.9
N2—N1—C7	121.45 (17)	N4—C8—C4	113.19 (17)
C9—N2—N1	102.34 (17)	N4—C8—H8A	108.9
C10—N3—C9	102.69 (17)	C4—C8—H8A	108.9
C10—N3—Co1	126.42 (14)	N4—C8—H8B	108.9
C9—N3—Co1	130.55 (14)	C4—C8—H8B	108.9
C12—N4—N5	109.90 (16)	H8A—C8—H8B	107.8
C12—N4—C8	127.65 (19)	N2—C9—N3	114.75 (19)
N5—N4—C8	122.09 (18)	N2—C9—H9A	122.6
C11—N5—N4	101.97 (17)	N3—C9—H9A	122.6
C12—N6—C11	102.62 (17)	N3—C10—N1	110.45 (18)
C12—N6—Co1^iv	125.77 (14)	N3—C10—H10A	124.8
C11—N6—Co1^iv	130.69 (14)	N1—C10—H10A	124.8
C13—N7—Co1	168.89 (17)	N5—C11—N6	114.98 (19)
C2—C1—C6	118.5 (2)	N5—C11—H11A	122.5
C2—C1—C7	119.8 (2)	N6—C11—H11A	122.5
C6—C1—C7	121.7 (2)	N4—C12—N6	110.53 (19)
C1—C2—C3	121.0 (2)	N4—C12—H12A	124.7
C1—C2—H2A	119.5	N6—C12—H12A	124.7
C3—C2—H2A	119.5	N7—C13—O1	178.5 (2)
C4—C3—C2	120.7 (2)
C10—N1—N2—C9	−0.2 (2)	C7—C1—C6—C5	179.3 (2)
C7—N1—N2—C9	175.77 (19)	C4—C5—C6—C1	0.5 (4)
N7^i—Co1—N3—C10	−162.58 (18)	C10—N1—C7—C1	−61.8 (3)
N7—Co1—N3—C10	17.42 (18)	N2—N1—C7—C1	123.1 (2)
N6^ii—Co1—N3—C10	107.86 (18)	C2—C1—C7—N1	91.8 (3)
N6^iii—Co1—N3—C10	−72.14 (18)	C6—C1—C7—N1	−88.9 (2)
N7^i—Co1—N3—C9	9.5 (2)	C12—N4—C8—C4	114.8 (2)
N7—Co1—N3—C9	−170.5 (2)	N5—N4—C8—C4	−72.8 (3)
N6^ii—Co1—N3—C9	−80.01 (19)	C3—C4—C8—N4	100.2 (2)
N6^iii—Co1—N3—C9	99.99 (19)	C5—C4—C8—N4	−80.3 (3)
C12—N4—N5—C11	−0.2 (2)	N1—N2—C9—N3	0.3 (3)
C8—N4—N5—C11	−173.76 (19)	C10—N3—C9—N2	−0.3 (3)
N6^ii—Co1—N7—C13	99.0 (9)	Co1—N3—C9—N2	−173.86 (15)
N6^iii—Co1—N7—C13	−81.0 (9)	C9—N3—C10—N1	0.2 (2)
N3^i—Co1—N7—C13	8.5 (9)	Co1—N3—C10—N1	174.07 (13)
N3—Co1—N7—C13	−171.5 (9)	N2—N1—C10—N3	0.0 (2)
C6—C1—C2—C3	1.0 (3)	C7—N1—C10—N3	−175.60 (19)
C7—C1—C2—C3	−179.7 (2)	N4—N5—C11—N6	0.3 (2)
C1—C2—C3—C4	0.4 (4)	C12—N6—C11—N5	−0.3 (3)
C2—C3—C4—C5	−1.3 (3)	Co1^iv—N6—C11—N5	168.98 (14)
C2—C3—C4—C8	178.2 (2)	N5—N4—C12—N6	0.0 (2)
C3—C4—C5—C6	0.9 (4)	C8—N4—C12—N6	173.14 (19)
C8—C4—C5—C6	−178.6 (2)	C11—N6—C12—N4	0.1 (2)
C2—C1—C6—C5	−1.4 (3)	Co1^iv—N6—C12—N4	−169.85 (13)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) x−1, −y+3/2, z+1/2; (iii) −x+1, y−1/2, −z+1/2; (iv) −x+1, y+1/2, −z+1/2.