catena-Poly[[bis­(thio­cyanato-κN)cobalt(II)]-di-μ-2-amino­benzonitrile-κ²N,N′]

Reaction of Co(NCS)₂ and 2-amino­benzonitrile (ABN) produces the title one-dimensional polymer, [Co(NCS)₂(ABN)₂]_n, where ABN is 2-amino­benzonitrile (C₇H₆N₂). Octa­hedrally coordinated Co^II ions are bridged by the ABN mol­ecules, which are coordinated to the central metal via the N donors of the cyano and nitrile groups.

Key indicators

• Single-crystal X-ray study
• T = 113 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.027
• wR factor = 0.068
• Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C11    -   C12    ...       1.44 Ang.
PLAT420_ALERT_2_C D-H Without Acceptor       N5     -   H5B    ...          ?

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 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
   2 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

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Computing details

Data collection: COLLECT (Nonius, 1998); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997) and X-SEED (Barbour, 2001); molecular graphics: Please provide details; software used to prepare material for publication: SHELXL97.

catena-Poly[[bis(thiocyanato-κN)cobalt(II)]-di-µ-2-aminobenzonitrile- κ²N,N']

Crystal data

[Cu(NCS)2(C7H6N2)2]	F(000) = 836
Mr = 411.37	Dx = 1.602 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 13748 reflections
a = 22.088 (4) Å	θ = 1.0–26.0°
b = 7.5560 (15) Å	µ = 1.26 mm^−1
c = 11.152 (2) Å	T = 113 K
β = 113.56 (3)°	Needle, brown
V = 1706.1 (7) Å^3	0.18 × 0.10 × 0.08 mm
Z = 4

Data collection

Nonius KappaCCD area-detector diffractometer	1676 independent reflections
Radiation source: fine-focus sealed tube	1432 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.057
ω and φ scans	θmax = 26.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 2001)	h = −27→26
Tmin = 0.805, Tmax = 0.906	k = −9→9
10161 measured reflections	l = −13→13

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.027	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.068	w = 1/[σ^2(Fo^2) + (0.0344P)^2 + 0.4652P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.001
1676 reflections	Δρmax = 0.33 e Å^−3
124 parameters	Δρmin = −0.49 e Å^−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0019 (4)

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	0.5000	0.0000	0.0000	0.01188 (14)
S4	0.40570 (2)	0.44676 (7)	−0.33540 (5)	0.01853 (16)
N5	0.57003 (8)	0.2151 (2)	0.10192 (16)	0.0142 (4)
C11	0.65389 (9)	0.1204 (2)	0.31474 (18)	0.0136 (4)
C6	0.63671 (9)	0.1763 (2)	0.18521 (18)	0.0126 (4)
C10	0.71978 (9)	0.0875 (2)	0.39695 (19)	0.0168 (4)
H10	0.7310	0.0516	0.4849	0.020*
C12	0.60361 (9)	0.0968 (2)	0.36497 (18)	0.0143 (4)
C8	0.75164 (9)	0.1563 (3)	0.22096 (19)	0.0184 (4)
H8	0.7851	0.1674	0.1881	0.022*
C7	0.68623 (9)	0.1895 (2)	0.13891 (18)	0.0160 (4)
H7	0.6753	0.2215	0.0503	0.019*
C9	0.76865 (9)	0.1074 (3)	0.34988 (19)	0.0178 (4)
H9	0.8136	0.0875	0.4058	0.021*
H5B	0.5522 (10)	0.276 (3)	0.142 (2)	0.020 (6)*
N2	0.45294 (8)	0.1837 (2)	−0.14249 (15)	0.0159 (4)
N13	0.56472 (8)	0.0740 (2)	0.40709 (15)	0.0157 (4)
C3	0.43375 (9)	0.2935 (3)	−0.22186 (18)	0.0136 (4)
H5A	0.5672 (9)	0.274 (3)	0.028 (2)	0.016 (5)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0135 (2)	0.0120 (2)	0.0104 (2)	−0.00034 (13)	0.00506 (16)	0.00059 (13)
S4	0.0232 (3)	0.0165 (3)	0.0153 (3)	0.0055 (2)	0.0071 (2)	0.00319 (19)
N5	0.0160 (9)	0.0147 (9)	0.0122 (8)	0.0009 (7)	0.0058 (7)	0.0005 (7)
C11	0.0164 (10)	0.0116 (9)	0.0146 (10)	−0.0018 (7)	0.0081 (8)	−0.0023 (7)
C6	0.0139 (10)	0.0084 (9)	0.0139 (9)	−0.0016 (7)	0.0040 (8)	−0.0022 (7)
C10	0.0217 (11)	0.0120 (10)	0.0157 (10)	−0.0002 (8)	0.0064 (9)	0.0008 (8)
C12	0.0183 (10)	0.0128 (10)	0.0095 (9)	0.0002 (8)	0.0032 (8)	−0.0009 (7)
C8	0.0174 (10)	0.0167 (11)	0.0246 (11)	−0.0017 (8)	0.0122 (9)	−0.0022 (8)
C7	0.0205 (11)	0.0146 (10)	0.0132 (9)	−0.0032 (8)	0.0071 (9)	−0.0013 (7)
C9	0.0141 (10)	0.0147 (11)	0.0216 (11)	0.0008 (8)	0.0041 (9)	0.0000 (8)
N2	0.0165 (9)	0.0164 (9)	0.0147 (8)	−0.0017 (7)	0.0061 (7)	−0.0008 (7)
N13	0.0195 (9)	0.0152 (9)	0.0128 (8)	−0.0013 (7)	0.0068 (8)	−0.0013 (6)
C3	0.0124 (9)	0.0158 (10)	0.0125 (9)	−0.0014 (7)	0.0049 (8)	−0.0043 (8)

Geometric parameters (Å, º)

Co1—N2^i	2.0523 (17)	C11—C12	1.441 (3)
Co1—N2	2.0523 (17)	C6—C7	1.387 (3)
Co1—N13^ii	2.1481 (17)	C10—C9	1.384 (3)
Co1—N13^iii	2.1481 (17)	C10—H10	0.9500
Co1—N5	2.2180 (16)	C12—N13	1.145 (2)
Co1—N5^i	2.2180 (16)	C8—C9	1.383 (3)
S4—C3	1.644 (2)	C8—C7	1.390 (3)
N5—C6	1.423 (2)	C8—H8	0.9500
N5—H5B	0.85 (2)	C7—H7	0.9500
N5—H5A	0.92 (2)	C9—H9	0.9500
C11—C10	1.398 (3)	N2—C3	1.162 (3)
C11—C6	1.404 (3)	N13—Co1^ii	2.1481 (16)
N2^i—Co1—N2	180.00 (16)	C10—C11—C12	119.03 (16)
N2^i—Co1—N13^ii	91.80 (6)	C6—C11—C12	120.26 (17)
N2—Co1—N13^ii	88.20 (6)	C7—C6—C11	118.40 (17)
N2^i—Co1—N13^iii	88.20 (6)	C7—C6—N5	120.45 (17)
N2—Co1—N13^iii	91.80 (6)	C11—C6—N5	121.14 (17)
N13^ii—Co1—N13^iii	180.00 (6)	C9—C10—C11	119.82 (17)
N2^i—Co1—N5	93.74 (7)	C9—C10—H10	120.1
N2—Co1—N5	86.26 (7)	C11—C10—H10	120.1
N13^ii—Co1—N5	91.39 (6)	N13—C12—C11	178.0 (2)
N13^iii—Co1—N5	88.61 (6)	C9—C8—C7	120.76 (18)
N2^i—Co1—N5^i	86.26 (7)	C9—C8—H8	119.6
N2—Co1—N5^i	93.74 (7)	C7—C8—H8	119.6
N13^ii—Co1—N5^i	88.61 (6)	C6—C7—C8	120.60 (17)
N13^iii—Co1—N5^i	91.39 (6)	C6—C7—H7	119.7
N5—Co1—N5^i	180.00 (9)	C8—C7—H7	119.7
C6—N5—Co1	120.78 (12)	C8—C9—C10	119.62 (18)
C6—N5—H5B	110.3 (14)	C8—C9—H9	120.2
Co1—N5—H5B	107.1 (14)	C10—C9—H9	120.2
C6—N5—H5A	111.5 (12)	C3—N2—Co1	171.85 (15)
Co1—N5—H5A	96.7 (12)	C12—N13—Co1^ii	171.98 (15)
H5B—N5—H5A	109 (2)	N2—C3—S4	179.16 (19)
C10—C11—C6	120.71 (17)

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