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The coordination geometry of the CoII 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 CoII 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 CoII atoms are bridged by four bbtz ligands to form a two-dimensional (4,4)-network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806050148/rn2018sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806050148/rn2018Isup2.hkl
Contains datablock I

CCDC reference: 630217

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

No syntax errors found



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

Computing details top

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]] top
Crystal data top
[Co(NCO)2(C12H12N6)2]F(000) = 642
Mr = 623.52Dx = 1.480 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5243 reflections
a = 8.4172 (14) Åθ = 3.0–25.4°
b = 20.228 (3) ŵ = 0.67 mm1
c = 8.4801 (12) ÅT = 193 K
β = 104.225 (4)°Block, red
V = 1399.6 (4) Å30.31 × 0.21 × 0.19 mm
Z = 2
Data collection top
Rigaku Mercury CCD
diffractometer
2566 independent reflections
Radiation source: fine-focus sealed tube2317 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.032
ω scansθmax = 25.4°, θmin = 3.2°
Absorption correction: multi-scan
(Jacobson, 1998)
h = 1010
Tmin = 0.820, Tmax = 0.884k = 2420
13731 measured reflectionsl = 109
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)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.086H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0384P)2 + 0.782P]
where P = (Fo2 + 2Fc2)/3
2566 reflections(Δ/σ)max < 0.001
196 parametersΔρmax = 0.21 e Å3
0 restraintsΔρmin = 0.28 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
Co10.00000.50000.50000.02693 (13)
O10.51465 (19)0.53547 (9)0.7705 (2)0.0531 (5)
N10.1425 (2)0.58300 (8)0.0908 (2)0.0302 (4)
N20.0206 (2)0.58522 (10)0.0228 (2)0.0438 (5)
N30.0295 (2)0.54673 (8)0.2787 (2)0.0304 (4)
N40.8049 (2)0.83585 (8)0.2075 (2)0.0321 (4)
N50.9323 (2)0.80170 (9)0.1740 (2)0.0418 (5)
N60.9241 (2)0.90596 (8)0.0795 (2)0.0310 (4)
N70.2450 (2)0.52289 (10)0.6056 (2)0.0377 (4)
C10.3759 (3)0.65474 (10)0.0745 (2)0.0321 (5)
C20.5225 (3)0.63983 (11)0.1823 (3)0.0425 (5)
H2A0.55130.59490.20640.051*
C30.6286 (3)0.68923 (11)0.2560 (3)0.0420 (6)
H3A0.72950.67780.32940.050*
C40.5894 (3)0.75483 (10)0.2239 (2)0.0332 (5)
C50.4433 (3)0.76981 (11)0.1139 (3)0.0470 (6)
H5A0.41490.81470.08910.056*
C60.3377 (3)0.72038 (12)0.0394 (3)0.0454 (6)
H6A0.23830.73170.03650.054*
C70.2626 (3)0.59985 (12)0.0031 (3)0.0397 (5)
H7A0.20360.61340.11420.048*
H7B0.32830.56010.01260.048*
C80.7032 (3)0.80811 (11)0.3082 (3)0.0406 (5)
H8A0.63760.84400.34030.049*
H8B0.77530.78970.40880.049*
C90.0825 (3)0.56267 (11)0.1410 (3)0.0383 (5)
H9A0.19700.55800.12980.046*
C100.1695 (3)0.56017 (11)0.2417 (2)0.0337 (5)
H10A0.27480.55430.31310.040*
C110.9988 (3)0.84645 (11)0.0966 (3)0.0381 (5)
H11A1.09220.83740.05600.046*
C120.8025 (2)0.89687 (10)0.1510 (2)0.0311 (5)
H12A0.72450.92960.16050.037*
C130.3773 (3)0.52924 (10)0.6847 (3)0.0299 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0231 (2)0.0326 (2)0.0270 (2)0.00188 (15)0.00983 (16)0.00158 (16)
O10.0266 (9)0.0669 (12)0.0627 (11)0.0061 (8)0.0052 (8)0.0003 (9)
N10.0292 (9)0.0346 (9)0.0283 (9)0.0061 (7)0.0095 (7)0.0005 (7)
N20.0352 (11)0.0545 (12)0.0395 (10)0.0033 (9)0.0051 (9)0.0124 (9)
N30.0268 (9)0.0329 (9)0.0330 (9)0.0010 (7)0.0102 (7)0.0026 (7)
N40.0317 (10)0.0324 (10)0.0335 (9)0.0065 (7)0.0107 (8)0.0033 (7)
N50.0357 (10)0.0361 (10)0.0549 (12)0.0003 (8)0.0134 (9)0.0018 (9)
N60.0275 (9)0.0350 (10)0.0324 (9)0.0041 (7)0.0107 (7)0.0022 (7)
N70.0279 (11)0.0497 (11)0.0362 (10)0.0005 (8)0.0094 (8)0.0000 (9)
C10.0332 (11)0.0364 (11)0.0304 (10)0.0069 (9)0.0151 (9)0.0030 (9)
C20.0424 (13)0.0287 (11)0.0550 (14)0.0010 (10)0.0093 (11)0.0079 (10)
C30.0341 (12)0.0421 (13)0.0449 (13)0.0035 (10)0.0001 (10)0.0104 (11)
C40.0348 (12)0.0353 (11)0.0327 (11)0.0072 (9)0.0145 (9)0.0019 (9)
C50.0435 (14)0.0303 (12)0.0650 (16)0.0004 (10)0.0089 (12)0.0076 (11)
C60.0326 (12)0.0463 (14)0.0526 (14)0.0009 (10)0.0017 (11)0.0093 (11)
C70.0426 (13)0.0483 (13)0.0326 (11)0.0140 (11)0.0175 (10)0.0033 (10)
C80.0497 (14)0.0419 (13)0.0344 (11)0.0145 (11)0.0185 (10)0.0022 (10)
C90.0267 (11)0.0481 (13)0.0403 (12)0.0025 (10)0.0084 (9)0.0096 (10)
C100.0260 (11)0.0460 (13)0.0294 (11)0.0025 (9)0.0077 (9)0.0023 (9)
C110.0299 (12)0.0367 (12)0.0497 (13)0.0012 (9)0.0137 (10)0.0059 (10)
C120.0300 (11)0.0318 (11)0.0329 (11)0.0042 (8)0.0103 (9)0.0044 (9)
C130.0278 (12)0.0287 (11)0.0371 (11)0.0008 (9)0.0155 (10)0.0037 (9)
Geometric parameters (Å, º) top
Co1—N7i2.0884 (19)C1—C21.377 (3)
Co1—N72.0884 (19)C1—C61.381 (3)
Co1—N6ii2.1660 (17)C1—C71.505 (3)
Co1—N6iii2.1660 (17)C2—C31.383 (3)
Co1—N3i2.1691 (16)C2—H2A0.9500
Co1—N32.1691 (16)C3—C41.378 (3)
O1—C131.212 (3)C3—H3A0.9500
N1—C101.327 (3)C4—C51.382 (3)
N1—N21.352 (2)C4—C81.501 (3)
N1—C71.472 (3)C5—C61.383 (3)
N2—C91.319 (3)C5—H5A0.9500
N3—C101.321 (3)C6—H6A0.9500
N3—C91.347 (3)C7—H7A0.9900
N4—C121.322 (3)C7—H7B0.9900
N4—N51.363 (2)C8—H8A0.9900
N4—C81.462 (3)C8—H8B0.9900
N5—C111.320 (3)C9—H9A0.9500
N6—C121.325 (3)C10—H10A0.9500
N6—C111.349 (3)C11—H11A0.9500
N6—Co1iv2.1660 (17)C12—H12A0.9500
N7—C131.158 (3)
N7i—Co1—N7180.0C4—C3—H3A119.7
N7i—Co1—N6ii89.57 (7)C2—C3—H3A119.7
N7—Co1—N6ii90.43 (7)C3—C4—C5118.3 (2)
N7i—Co1—N6iii90.43 (7)C3—C4—C8120.2 (2)
N7—Co1—N6iii89.57 (7)C5—C4—C8121.5 (2)
N6ii—Co1—N6iii180.0C4—C5—C6121.0 (2)
N7i—Co1—N3i87.91 (7)C4—C5—H5A119.5
N7—Co1—N3i92.09 (7)C6—C5—H5A119.5
N6ii—Co1—N3i90.48 (6)C1—C6—C5120.5 (2)
N6iii—Co1—N3i89.52 (6)C1—C6—H6A119.8
N7i—Co1—N392.09 (7)C5—C6—H6A119.8
N7—Co1—N387.91 (7)N1—C7—C1112.31 (17)
N6ii—Co1—N389.52 (6)N1—C7—H7A109.1
N6iii—Co1—N390.48 (6)C1—C7—H7A109.1
N3i—Co1—N3180.0N1—C7—H7B109.1
C10—N1—N2109.77 (16)C1—C7—H7B109.1
C10—N1—C7128.63 (18)H7A—C7—H7B107.9
N2—N1—C7121.45 (17)N4—C8—C4113.19 (17)
C9—N2—N1102.34 (17)N4—C8—H8A108.9
C10—N3—C9102.69 (17)C4—C8—H8A108.9
C10—N3—Co1126.42 (14)N4—C8—H8B108.9
C9—N3—Co1130.55 (14)C4—C8—H8B108.9
C12—N4—N5109.90 (16)H8A—C8—H8B107.8
C12—N4—C8127.65 (19)N2—C9—N3114.75 (19)
N5—N4—C8122.09 (18)N2—C9—H9A122.6
C11—N5—N4101.97 (17)N3—C9—H9A122.6
C12—N6—C11102.62 (17)N3—C10—N1110.45 (18)
C12—N6—Co1iv125.77 (14)N3—C10—H10A124.8
C11—N6—Co1iv130.69 (14)N1—C10—H10A124.8
C13—N7—Co1168.89 (17)N5—C11—N6114.98 (19)
C2—C1—C6118.5 (2)N5—C11—H11A122.5
C2—C1—C7119.8 (2)N6—C11—H11A122.5
C6—C1—C7121.7 (2)N4—C12—N6110.53 (19)
C1—C2—C3121.0 (2)N4—C12—H12A124.7
C1—C2—H2A119.5N6—C12—H12A124.7
C3—C2—H2A119.5N7—C13—O1178.5 (2)
C4—C3—C2120.7 (2)
C10—N1—N2—C90.2 (2)C7—C1—C6—C5179.3 (2)
C7—N1—N2—C9175.77 (19)C4—C5—C6—C10.5 (4)
N7i—Co1—N3—C10162.58 (18)C10—N1—C7—C161.8 (3)
N7—Co1—N3—C1017.42 (18)N2—N1—C7—C1123.1 (2)
N6ii—Co1—N3—C10107.86 (18)C2—C1—C7—N191.8 (3)
N6iii—Co1—N3—C1072.14 (18)C6—C1—C7—N188.9 (2)
N7i—Co1—N3—C99.5 (2)C12—N4—C8—C4114.8 (2)
N7—Co1—N3—C9170.5 (2)N5—N4—C8—C472.8 (3)
N6ii—Co1—N3—C980.01 (19)C3—C4—C8—N4100.2 (2)
N6iii—Co1—N3—C999.99 (19)C5—C4—C8—N480.3 (3)
C12—N4—N5—C110.2 (2)N1—N2—C9—N30.3 (3)
C8—N4—N5—C11173.76 (19)C10—N3—C9—N20.3 (3)
N6ii—Co1—N7—C1399.0 (9)Co1—N3—C9—N2173.86 (15)
N6iii—Co1—N7—C1381.0 (9)C9—N3—C10—N10.2 (2)
N3i—Co1—N7—C138.5 (9)Co1—N3—C10—N1174.07 (13)
N3—Co1—N7—C13171.5 (9)N2—N1—C10—N30.0 (2)
C6—C1—C2—C31.0 (3)C7—N1—C10—N3175.60 (19)
C7—C1—C2—C3179.7 (2)N4—N5—C11—N60.3 (2)
C1—C2—C3—C40.4 (4)C12—N6—C11—N50.3 (3)
C2—C3—C4—C51.3 (3)Co1iv—N6—C11—N5168.98 (14)
C2—C3—C4—C8178.2 (2)N5—N4—C12—N60.0 (2)
C3—C4—C5—C60.9 (4)C8—N4—C12—N6173.14 (19)
C8—C4—C5—C6178.6 (2)C11—N6—C12—N40.1 (2)
C2—C1—C6—C51.4 (3)Co1iv—N6—C12—N4169.85 (13)
Symmetry codes: (i) x, y+1, z+1; (ii) x1, y+3/2, z+1/2; (iii) x+1, y1/2, z+1/2; (iv) x+1, y+1/2, z+1/2.
 

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