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A pair of L-shaped dicyan­amide anions link the di­methanol­cobalt(II) units into a one-dimensional ribbon running along the b axis of the monoclinic crystal structure of the title compound, [Co(C2N3)2(CH4O)2]n. The Co atom occupies a special position of 2/m symmetry and the C2N3 unit lies on a mirror plane. The coordination polyhedron of the Co atom is a slightly distorted octahedron.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804019452/ww6261sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804019452/ww6261Isup2.hkl
Contains datablock I

CCDC reference: 251592

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](N-C) = 0.002 Å
  • R factor = 0.027
  • wR factor = 0.075
  • Data-to-parameter ratio = 10.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 2 PLAT731_ALERT_1_C Bond Calc 0.946(19), Rep 0.946(9) ...... 2.11 su-Rat C2 -H2A 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.950(15), Rep 0.950(6) ...... 2.50 su-Rat C2 -H2B 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrystalClear (Rigaku, 2002); 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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[dimethanolcobalt(II)]-di-µ-1,5-dicyanamido] top
Crystal data top
[Co(C2N3)2(CH4O)2]F(000) = 258
Mr = 255.11Dx = 1.678 Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yCell parameters from 276 reflections
a = 12.356 (4) Åθ = 3.4–26.0°
b = 7.309 (2) ŵ = 1.69 mm1
c = 6.508 (2) ÅT = 293 K
β = 120.796 (5)°Prism, pink
V = 504.9 (3) Å30.34 × 0.30 × 0.21 mm
Z = 2
Data collection top
Rigaku Mercury CCD
diffractometer
531 independent reflections
Radiation source: rotating-anode generator522 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.012
ω scanθmax = 26.0°, θmin = 3.4°
Absorption correction: multi-scan
(CrystalClear; Rigaku, 2002)
h = 155
Tmin = 0.569, Tmax = 0.701k = 68
989 measured reflectionsl = 58
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)] = 0.028Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.075H atoms treated by a mixture of independent and constrained refinement
S = 1.20 w = 1/[σ2(Fo2) + (0.0477P)2 + 0.1136P]
where P = (Fo2 + 2Fc2)/3
531 reflections(Δ/σ)max < 0.001
51 parametersΔρmax = 0.57 e Å3
13 restraintsΔρmin = 0.30 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
Co10.50000.00001.00000.0281 (2)
O10.32095 (18)0.00000.9520 (3)0.0440 (5)
H10.257 (2)0.00000.813 (3)0.044 (9)*
N10.44206 (17)0.2069 (2)0.7371 (3)0.0400 (4)
N20.3734 (2)0.50000.5251 (4)0.0358 (5)
C10.41274 (16)0.3465 (3)0.6456 (3)0.0295 (4)
C20.2812 (4)0.00001.1210 (6)0.0507 (8)
H2A0.352 (2)0.00001.278 (3)0.081 (15)*
H2B0.2326 (13)0.1024 (6)1.116 (5)0.098 (12)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0376 (3)0.0198 (3)0.0237 (3)0.0000.0134 (2)0.000
O10.0358 (10)0.0678 (16)0.0250 (10)0.0000.0132 (9)0.000
N10.0572 (10)0.0271 (9)0.0303 (9)0.0011 (8)0.0184 (8)0.0026 (7)
N20.0470 (13)0.0225 (12)0.0254 (11)0.0000.0096 (10)0.000
C10.0363 (9)0.0266 (10)0.0232 (9)0.0024 (7)0.0136 (7)0.0033 (7)
C20.0604 (19)0.057 (2)0.0436 (19)0.0000.0329 (17)0.000
Geometric parameters (Å, º) top
Co1—O12.070 (2)O1—H10.842 (10)
Co1—O1i2.070 (2)N1—C11.143 (3)
Co1—N1ii2.1149 (18)N2—C1iv1.311 (2)
Co1—N1iii2.1149 (18)N2—C11.311 (2)
Co1—N1i2.1149 (18)C2—H2A0.946 (9)
Co1—N12.1149 (18)C2—H2B0.950 (6)
O1—C21.416 (4)
O1—Co1—O1i180.0N1ii—Co1—N188.71 (10)
O1—Co1—N1ii90.86 (6)N1iii—Co1—N191.29 (10)
O1i—Co1—N1ii89.14 (6)N1i—Co1—N1180.0
O1—Co1—N1iii89.14 (6)C2—O1—Co1130.7 (2)
O1i—Co1—N1iii90.86 (6)C2—O1—H1109 (2)
N1ii—Co1—N1iii180.0Co1—O1—H1120 (2)
O1—Co1—N1i90.86 (6)C1—N1—Co1161.01 (16)
O1i—Co1—N1i89.14 (6)C1iv—N2—C1117.6 (2)
N1ii—Co1—N1i91.29 (10)N1—C1—N2175.5 (2)
N1iii—Co1—N1i88.71 (10)O1—C2—H2A110 (3)
O1—Co1—N189.14 (6)O1—C2—H2B116.1 (15)
O1i—Co1—N190.86 (6)H2A—C2—H2B104.6 (10)
Symmetry codes: (i) x+1, y, z+2; (ii) x+1, y, z+2; (iii) x, y, z; (iv) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···N2v0.84 (1)1.95 (1)2.788 (3)172 (3)
Symmetry code: (v) x+1/2, y+1/2, z+1.
 

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