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In the title compound, [Ni(NCS)2(C10H14N4)2]n, the NiII ion (site symmetry \overline{1}) is coordinated by six N atoms from four different 1,1′-butane-1,4-diyldiimidazole ligands and two SCN anions, in a slightly distorted octa­hedral geometry. Adjacent NiII ions are linked by pairs of 1,1′-butane-1,4-diyldiimidazole mol­ecules, resulting in a one-dimensional polymeric structure with a double-strand chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806000900/hb6307sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806000900/hb6307Isup2.hkl
Contains datablock I

CCDC reference: 298452

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C)= 0.004 Å
  • R factor = 0.033
  • wR factor = 0.083
  • Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1990); software used to prepare material for publication: SHELXTL.

catena-Poly[[bis(1,1'-butane-1,4-diyldiimidazole-κN3)nickel(II)]-µ- 1,1'-butane-1,4-diyldiimidazole-κ2N3:N3'] top
Crystal data top
[Ni(NCS)2(C10H14N4)2]F(000) = 580
Mr = 555.37Dx = 1.482 Mg m3
Monoclinic, P21/cMelting point: not measured K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 8.9269 (4) ÅCell parameters from 6670 reflections
b = 9.6590 (5) Åθ = 2.3–25°
c = 14.4390 (8) ŵ = 0.98 mm1
β = 91.073 (4)°T = 292 K
V = 1244.78 (11) Å3Block, light blue
Z = 20.35 × 0.29 × 0.28 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
2197 independent reflections
Radiation source: fine-focus sealed tube1766 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.060
Detector resolution: 9.00 pixels mm-1θmax = 25.0°, θmin = 2.3°
φ and ω scansh = 1010
Absorption correction: multi-scan
(SADABS; Bruker, 1998)
k = 1110
Tmin = 0.704, Tmax = 0.760l = 1117
6670 measured reflections
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) = 0.083H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0353P)2 + 0.766P]
where P = (Fo2 + 2Fc2)/3
2197 reflections(Δ/σ)max < 0.001
160 parametersΔρmax = 0.25 e Å3
0 restraintsΔρmin = 0.33 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
Ni10.50000.00000.50000.02321 (14)
S10.28322 (9)0.42071 (8)0.38006 (5)0.0466 (2)
N10.5693 (2)0.0604 (2)0.63466 (13)0.0262 (5)
N20.6514 (2)0.0421 (2)0.77939 (13)0.0273 (5)
N31.2849 (2)0.0528 (2)0.55146 (14)0.0287 (5)
N41.0816 (2)0.0377 (2)0.63661 (15)0.0300 (5)
N50.4252 (3)0.2023 (2)0.47402 (15)0.0349 (5)
C10.6019 (3)0.0255 (3)0.70324 (17)0.0283 (6)
H10.59200.12120.69940.080*
C20.6495 (3)0.1804 (3)0.75906 (18)0.0326 (6)
H20.67710.25260.79840.080*
C30.5991 (3)0.1913 (3)0.66956 (18)0.0304 (6)
H30.58670.27370.63710.080*
C40.7077 (3)0.0248 (3)0.86476 (17)0.0349 (6)
H4A0.66750.11790.86810.080*
H4B0.67230.02640.91790.080*
C50.8788 (3)0.0317 (3)0.86943 (18)0.0349 (6)
H5A0.90830.08590.92330.080*
H5B0.91710.06140.87870.080*
C60.9540 (3)0.0937 (3)0.78461 (19)0.0342 (6)
H6A1.04970.13310.80350.080*
H6B0.89190.16810.76020.080*
C70.9792 (3)0.0119 (3)0.70837 (19)0.0355 (6)
H7A0.88350.03500.67940.080*
H7B1.02010.09580.73580.080*
C81.2193 (3)0.0124 (3)0.62003 (17)0.0307 (6)
H81.26320.08480.65320.080*
C91.0558 (3)0.1422 (3)0.57463 (19)0.0377 (7)
H90.97010.19650.56910.080*
C101.1815 (3)0.1506 (3)0.52251 (18)0.0359 (6)
H101.19550.21320.47450.080*
C110.3674 (3)0.2937 (3)0.43572 (17)0.0286 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0212 (2)0.0269 (2)0.0215 (2)0.00087 (19)0.00021 (16)0.00130 (18)
S10.0474 (5)0.0473 (5)0.0451 (5)0.0138 (4)0.0026 (3)0.0134 (3)
N10.0243 (11)0.0313 (11)0.0231 (11)0.0007 (9)0.0009 (8)0.0009 (9)
N20.0221 (10)0.0394 (12)0.0205 (10)0.0002 (9)0.0030 (8)0.0008 (9)
N30.0250 (11)0.0343 (12)0.0270 (11)0.0007 (9)0.0030 (9)0.0008 (9)
N40.0241 (11)0.0331 (12)0.0330 (12)0.0001 (9)0.0059 (9)0.0010 (9)
N50.0397 (13)0.0318 (12)0.0330 (12)0.0050 (11)0.0031 (10)0.0002 (10)
C10.0237 (13)0.0353 (15)0.0260 (13)0.0040 (11)0.0003 (10)0.0018 (11)
C20.0295 (14)0.0366 (15)0.0318 (15)0.0026 (12)0.0037 (11)0.0098 (11)
C30.0284 (13)0.0317 (14)0.0311 (14)0.0049 (11)0.0026 (11)0.0014 (11)
C40.0306 (14)0.0542 (18)0.0200 (12)0.0009 (13)0.0022 (10)0.0032 (12)
C50.0304 (14)0.0491 (17)0.0250 (13)0.0012 (12)0.0003 (11)0.0014 (12)
C60.0298 (14)0.0341 (15)0.0386 (15)0.0029 (12)0.0022 (11)0.0029 (12)
C70.0291 (14)0.0355 (15)0.0424 (16)0.0053 (12)0.0109 (11)0.0033 (12)
C80.0262 (13)0.0328 (14)0.0333 (14)0.0014 (11)0.0026 (11)0.0001 (11)
C90.0308 (14)0.0423 (16)0.0400 (16)0.0095 (13)0.0015 (12)0.0014 (13)
C100.0346 (15)0.0403 (16)0.0327 (15)0.0045 (13)0.0009 (12)0.0050 (12)
C110.0265 (13)0.0329 (14)0.0265 (13)0.0010 (12)0.0010 (10)0.0046 (11)
Geometric parameters (Å, º) top
Ni1—N5i2.096 (2)C1—H10.9300
Ni1—N52.096 (2)C2—C31.364 (4)
Ni1—N12.1113 (19)C2—H20.9300
Ni1—N1i2.1113 (19)C3—H30.9300
Ni1—N3ii2.134 (2)C4—C51.529 (4)
Ni1—N3iii2.134 (2)C4—H4A0.9700
S1—C111.641 (3)C4—H4B0.9700
N1—C11.320 (3)C5—C61.529 (4)
N1—C31.385 (3)C5—H5A0.9700
N2—C11.346 (3)C5—H5B0.9700
N2—C21.368 (3)C6—C71.520 (4)
N2—C41.472 (3)C6—H6A0.9700
N3—C81.320 (3)C6—H6B0.9700
N3—C101.380 (3)C7—H7A0.9700
N3—Ni1iv2.134 (2)C7—H7B0.9700
N4—C81.347 (3)C8—H80.9300
N4—C91.365 (3)C9—C101.365 (4)
N4—C71.474 (3)C9—H90.9300
N5—C111.158 (3)C10—H100.9300
N5i—Ni1—N5180.0N1—C3—H3125.3
N5i—Ni1—N190.33 (8)N2—C4—C5112.4 (2)
N5—Ni1—N189.67 (8)N2—C4—H4A109.1
N5i—Ni1—N1i89.67 (8)C5—C4—H4A109.1
N5—Ni1—N1i90.33 (8)N2—C4—H4B109.1
N1—Ni1—N1i180.0C5—C4—H4B109.1
N5i—Ni1—N3ii90.02 (9)H4A—C4—H4B107.9
N5—Ni1—N3ii89.98 (9)C4—C5—C6115.8 (2)
N1—Ni1—N3ii89.73 (8)C4—C5—H5A108.3
N1i—Ni1—N3ii90.27 (8)C6—C5—H5A108.3
N5i—Ni1—N3iii89.98 (9)C4—C5—H5B108.3
N5—Ni1—N3iii90.02 (9)C6—C5—H5B108.3
N1—Ni1—N3iii90.27 (8)H5A—C5—H5B107.4
N1i—Ni1—N3iii89.73 (8)C7—C6—C5113.0 (2)
N3ii—Ni1—N3iii180.0C7—C6—H6A109.0
C1—N1—C3105.2 (2)C5—C6—H6A109.0
C1—N1—Ni1125.04 (17)C7—C6—H6B109.0
C3—N1—Ni1129.66 (16)C5—C6—H6B109.0
C1—N2—C2107.2 (2)H6A—C6—H6B107.8
C1—N2—C4125.0 (2)N4—C7—C6113.1 (2)
C2—N2—C4127.6 (2)N4—C7—H7A109.0
C8—N3—C10104.5 (2)C6—C7—H7A109.0
C8—N3—Ni1iv124.20 (17)N4—C7—H7B109.0
C10—N3—Ni1iv131.24 (17)C6—C7—H7B109.0
C8—N4—C9107.0 (2)H7A—C7—H7B107.8
C8—N4—C7126.0 (2)N3—C8—N4112.4 (2)
C9—N4—C7127.0 (2)N3—C8—H8123.8
Ni1—N5—C11159.0 (2)N4—C8—H8123.8
N1—C1—N2111.9 (2)N4—C9—C10106.0 (2)
N1—C1—H1124.0N4—C9—H9127.0
N2—C1—H1124.0C10—C9—H9127.0
C3—C2—N2106.3 (2)C9—C10—N3110.1 (2)
C3—C2—H2126.8C9—C10—H10124.9
N2—C2—H2126.8N3—C10—H10124.9
C2—C3—N1109.4 (2)N5—C11—S1178.7 (2)
C2—C3—H3125.3
Symmetry codes: (i) x+1, y, z+1; (ii) x1, y, z; (iii) x+2, y, z+1; (iv) x+1, y, z.
 

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