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The coordination geometry of the NiII atom in the title complex, [Ni(NCO)2(C10H14N4)2]n or [Ni(NCO)2(bimb)2]n, where bimb is 1,4-bis­(imidazol-1-yl)butane, is distorted octa­hedral, in which the NiII atom lies on an inversion centre, coordinated by four N atoms from the imidazole rings of four symmetry-related bimb ligands in the equatorial positions and two N atoms of two symmetry-related NCO ligands in the axial positions. The NiII atoms are bridged by four bimb ligands to form a two-dimensional (4,4)-network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807007684/bv2047sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807007684/bv2047Isup2.hkl
Contains datablock I

CCDC reference: 640289

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C)= 0.002 Å
  • R factor = 0.033
  • wR factor = 0.082
  • Data-to-parameter ratio = 16.1

checkCIF/PLATON results

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No errors found in this datablock

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[bis[µ-1,4-bis(imidazol-1-yl)butane]dicyanatonickel(II)] top
Crystal data top
[Ni(NCO)2(C10H14N4)2]F(000) = 548
Mr = 523.23Dx = 1.530 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 4597 reflections
a = 7.7060 (14) Åθ = 3.1–27.5°
b = 17.585 (3) ŵ = 0.90 mm1
c = 8.9774 (16) ÅT = 173 K
β = 111.025 (3)°Block, blue
V = 1135.5 (3) Å30.50 × 0.30 × 0.15 mm
Z = 2
Data collection top
Rigaku Mercury CCD area-detector
diffractometer
2591 independent reflections
Radiation source: fine-focus sealed tube2373 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
ω scansθmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan
(Jacobson, 1998)
h = 98
Tmin = 0.662, Tmax = 0.877k = 2222
12341 measured reflectionsl = 911
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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0383P)2 + 0.5968P]
where P = (Fo2 + 2Fc2)/3
2591 reflections(Δ/σ)max < 0.001
161 parametersΔρmax = 0.27 e Å3
0 restraintsΔρmin = 0.37 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
Ni10.00000.50000.50000.01417 (10)
O10.5432 (2)0.42574 (10)0.81130 (19)0.0448 (4)
N10.15817 (19)0.40950 (8)0.12622 (16)0.0186 (3)
N20.03217 (19)0.45485 (8)0.29387 (16)0.0171 (3)
N30.8369 (2)0.20236 (8)0.17490 (17)0.0202 (3)
N40.95754 (19)0.11085 (8)0.07417 (16)0.0177 (3)
N50.2881 (2)0.48929 (8)0.61877 (18)0.0215 (3)
C10.2971 (3)0.38130 (11)0.0629 (2)0.0251 (4)
H1A0.35990.42510.03440.030*
H1B0.23390.35170.03560.030*
C20.4413 (2)0.33153 (10)0.1823 (2)0.0205 (4)
H2A0.37760.29490.22920.025*
H2B0.52300.36380.26980.025*
C30.5605 (2)0.28765 (10)0.1071 (2)0.0205 (4)
H3A0.48120.25230.02500.025*
H3B0.61930.32360.05470.025*
C40.7096 (3)0.24321 (11)0.2353 (2)0.0255 (4)
H4A0.78250.27880.32010.031*
H4B0.64890.20610.28380.031*
C50.1888 (2)0.43517 (10)0.2759 (2)0.0192 (3)
H5A0.30810.43860.35770.023*
C60.1057 (2)0.44150 (9)0.1484 (2)0.0193 (3)
H6A0.23450.45030.12460.023*
C70.0303 (2)0.41389 (10)0.0441 (2)0.0201 (3)
H7A0.09490.40030.06420.024*
C80.8151 (2)0.13119 (9)0.1136 (2)0.0195 (3)
H8A0.71030.09980.10070.023*
C91.0757 (2)0.17191 (10)0.1108 (2)0.0217 (4)
H9A1.19110.17420.09500.026*
C101.0029 (2)0.22895 (10)0.1732 (2)0.0237 (4)
H10A1.05670.27740.20840.028*
C110.4120 (2)0.45727 (10)0.7128 (2)0.0202 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.01376 (17)0.01523 (16)0.01470 (17)0.00031 (10)0.00655 (12)0.00009 (11)
O10.0279 (8)0.0615 (11)0.0396 (9)0.0140 (7)0.0054 (7)0.0193 (8)
N10.0210 (7)0.0196 (7)0.0168 (7)0.0041 (5)0.0085 (6)0.0000 (6)
N20.0182 (7)0.0175 (7)0.0173 (7)0.0005 (5)0.0083 (5)0.0001 (5)
N30.0230 (8)0.0201 (7)0.0182 (7)0.0060 (6)0.0083 (6)0.0016 (6)
N40.0194 (7)0.0173 (7)0.0166 (7)0.0020 (5)0.0068 (5)0.0011 (5)
N50.0173 (7)0.0268 (8)0.0205 (8)0.0011 (6)0.0069 (6)0.0001 (6)
C10.0272 (9)0.0304 (9)0.0212 (9)0.0095 (8)0.0130 (7)0.0012 (7)
C20.0214 (9)0.0224 (8)0.0193 (8)0.0038 (7)0.0094 (7)0.0019 (7)
C30.0220 (9)0.0214 (8)0.0202 (8)0.0038 (7)0.0102 (7)0.0020 (7)
C40.0301 (10)0.0275 (9)0.0216 (9)0.0096 (8)0.0126 (8)0.0000 (7)
C50.0200 (8)0.0216 (8)0.0167 (8)0.0031 (6)0.0075 (7)0.0006 (6)
C60.0188 (8)0.0188 (8)0.0203 (8)0.0004 (6)0.0068 (7)0.0000 (7)
C70.0211 (8)0.0204 (8)0.0174 (8)0.0018 (6)0.0050 (7)0.0003 (7)
C80.0219 (8)0.0197 (8)0.0172 (8)0.0014 (7)0.0074 (6)0.0002 (7)
C90.0221 (9)0.0185 (8)0.0262 (9)0.0011 (7)0.0106 (7)0.0023 (7)
C100.0247 (9)0.0166 (8)0.0292 (10)0.0006 (7)0.0089 (7)0.0012 (7)
C110.0175 (9)0.0243 (9)0.0216 (9)0.0012 (7)0.0102 (7)0.0020 (7)
Geometric parameters (Å, º) top
Ni1—N52.0980 (16)C1—C21.515 (2)
Ni1—N5i2.0980 (16)C1—H1A0.9900
Ni1—N22.1085 (14)C1—H1B0.9900
Ni1—N2i2.1085 (14)C2—C31.530 (2)
Ni1—N4ii2.1229 (14)C2—H2A0.9900
Ni1—N4iii2.1229 (14)C2—H2B0.9900
O1—C111.212 (2)C3—C41.519 (2)
N1—C51.356 (2)C3—H3A0.9900
N1—C71.375 (2)C3—H3B0.9900
N1—C11.467 (2)C4—H4A0.9900
N2—C51.320 (2)C4—H4B0.9900
N2—C61.376 (2)C5—H5A0.9500
N3—C81.353 (2)C6—C71.357 (2)
N3—C101.368 (2)C6—H6A0.9500
N3—C41.467 (2)C7—H7A0.9500
N4—C81.318 (2)C8—H8A0.9500
N4—C91.370 (2)C9—C101.364 (2)
N4—Ni1iv2.1229 (14)C9—H9A0.9500
N5—C111.168 (2)C10—H10A0.9500
N5—Ni1—N5i180.0C3—C2—H2A109.1
N5—Ni1—N288.63 (6)C1—C2—H2B109.1
N5i—Ni1—N291.37 (6)C3—C2—H2B109.1
N5—Ni1—N2i91.37 (6)H2A—C2—H2B107.8
N5i—Ni1—N2i88.63 (6)C4—C3—C2109.67 (14)
N2—Ni1—N2i180.00 (3)C4—C3—H3A109.7
N5—Ni1—N4ii89.30 (6)C2—C3—H3A109.7
N5i—Ni1—N4ii90.70 (6)C4—C3—H3B109.7
N2—Ni1—N4ii89.46 (5)C2—C3—H3B109.7
N2i—Ni1—N4ii90.54 (5)H3A—C3—H3B108.2
N5—Ni1—N4iii90.70 (6)N3—C4—C3113.38 (14)
N5i—Ni1—N4iii89.30 (6)N3—C4—H4A108.9
N2—Ni1—N4iii90.54 (5)C3—C4—H4A108.9
N2i—Ni1—N4iii89.46 (5)N3—C4—H4B108.9
N4ii—Ni1—N4iii180.0C3—C4—H4B108.9
C5—N1—C7106.73 (14)H4A—C4—H4B107.7
C5—N1—C1127.23 (15)N2—C5—N1111.50 (15)
C7—N1—C1126.04 (14)N2—C5—H5A124.2
C5—N2—C6105.56 (14)N1—C5—H5A124.3
C5—N2—Ni1127.33 (12)C7—C6—N2109.88 (15)
C6—N2—Ni1127.09 (11)C7—C6—H6A125.1
C8—N3—C10106.96 (14)N2—C6—H6A125.1
C8—N3—C4126.95 (15)C6—C7—N1106.33 (15)
C10—N3—C4126.08 (15)C6—C7—H7A126.8
C8—N4—C9105.60 (14)N1—C7—H7A126.8
C8—N4—Ni1iv124.78 (11)N4—C8—N3111.49 (15)
C9—N4—Ni1iv129.14 (11)N4—C8—H8A124.3
C11—N5—Ni1148.50 (14)N3—C8—H8A124.3
N1—C1—C2111.87 (14)N4—C9—C10109.83 (15)
N1—C1—H1A109.2N4—C9—H9A125.1
C2—C1—H1A109.2C10—C9—H9A125.1
N1—C1—H1B109.2N3—C10—C9106.11 (15)
C2—C1—H1B109.2N3—C10—H10A126.9
H1A—C1—H1B107.9C9—C10—H10A126.9
C1—C2—C3112.52 (14)N5—C11—O1178.4 (2)
C1—C2—H2A109.1
N5—Ni1—N2—C52.37 (14)C6—N2—C5—N10.28 (19)
N5i—Ni1—N2—C5177.63 (14)Ni1—N2—C5—N1178.82 (11)
N4ii—Ni1—N2—C586.94 (14)C7—N1—C5—N20.5 (2)
N4iii—Ni1—N2—C593.06 (14)C1—N1—C5—N2178.72 (15)
N5—Ni1—N2—C6179.38 (14)C5—N2—C6—C70.05 (19)
N5i—Ni1—N2—C60.62 (14)Ni1—N2—C6—C7178.50 (11)
N4ii—Ni1—N2—C691.30 (14)N2—C6—C7—N10.35 (19)
N4iii—Ni1—N2—C688.70 (14)C5—N1—C7—C60.51 (19)
N2—Ni1—N5—C11106.7 (3)C1—N1—C7—C6178.72 (16)
N2i—Ni1—N5—C1173.3 (3)C9—N4—C8—N30.40 (18)
N4ii—Ni1—N5—C11163.8 (3)Ni1iv—N4—C8—N3172.24 (10)
N4iii—Ni1—N5—C1116.2 (3)C10—N3—C8—N40.40 (19)
C5—N1—C1—C241.0 (2)C4—N3—C8—N4178.38 (15)
C7—N1—C1—C2138.05 (17)C8—N4—C9—C100.25 (19)
N1—C1—C2—C3167.27 (15)Ni1iv—N4—C9—C10171.96 (12)
C1—C2—C3—C4176.28 (15)C8—N3—C10—C90.23 (19)
C8—N3—C4—C388.4 (2)C4—N3—C10—C9178.57 (16)
C10—N3—C4—C393.0 (2)N4—C9—C10—N30.0 (2)
C2—C3—C4—N3177.04 (15)
Symmetry codes: (i) x, y+1, z+1; (ii) x+1, y+1/2, z+1/2; (iii) x1, y+1/2, z+1/2; (iv) x+1, y1/2, z+1/2.
 

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