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The crystal structure of the title compound, {[Co(N3)2(C7H6N2)2]·2H2O}n, consists of a di-μ-azido-bridged [Co(N3)2]n chain that propagates along the c axis of the ortho­rhom­bic unit cell, together with uncoordinated water molecules. Adjacent Co—N—Co—N rhombi are coplanar; the metal atom lies on a special position of 2/m site symmetry and the azide groups on special positions of site symmetry 2. The heterocycle lies on a mirror plane. The heterocycles are positioned above and below the rhombi so that the geometry of Co is an all-trans octa­hedral. The chain motif is consolidated by hydrogen bonding with the uncoordinated water mol­ecules, which lie on mirror planes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806029618/ci2131sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806029618/ci2131Isup2.hkl
Contains datablock I

CCDC reference: 620750

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.035
  • wR factor = 0.095
  • Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.60 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Ra O1W -H1O 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.850(10) ...... 3.00 su-Ra N5 -H5N 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.850(10) ...... 3.00 su-Ra N5 -H5N 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Ra O1W -H1O 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.93(3), Rep 1.940(10) ...... 3.00 su-Ra H5N -O1W 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 6 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 0 ALERT type 5 Informative message, check

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: X-SEED (Barbour, 2001); software used to prepare material for publication: SHELXL97.

catena-Poly[[[bis(1H-benzimidazole-κN3)cobalt(II)]di-µ-azido] dihydrate] top
Crystal data top
[Co(N3)2(C7H6N2)2]·2H2OF(000) = 852
Mr = 415.30Dx = 1.557 Mg m3
Orthorhombic, IbamMo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2 2cCell parameters from 1412 reflections
a = 17.112 (2) Åθ = 1.8–26.4°
b = 15.361 (2) ŵ = 1.00 mm1
c = 6.738 (1) ÅT = 295 K
V = 1771.1 (4) Å3Column, pink
Z = 40.16 × 0.12 × 0.08 mm
Data collection top
Bruker SMART area-detector
diffractometer
993 independent reflections
Radiation source: fine-focus sealed tube702 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.058
φ and ω scansθmax = 26.4°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1821
Tmin = 0.856, Tmax = 0.924k = 919
4780 measured reflectionsl = 88
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)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.095H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.045P)2 + 1.8594P]
where P = (Fo2 + 2Fc2)/3
993 reflections(Δ/σ)max = 0.001
87 parametersΔρmax = 0.26 e Å3
2 restraintsΔρmin = 0.51 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.50000.50000.50000.0207 (2)
O1w0.3363 (3)0.0929 (3)0.50000.068 (1)
N10.4179 (2)0.50000.25000.027 (1)
N20.3487 (2)0.50000.25000.031 (1)
N30.2809 (2)0.50000.25000.068 (1)
N40.4944 (2)0.3636 (2)0.50000.026 (1)
N50.4388 (2)0.2331 (2)0.50000.036 (1)
C10.5530 (3)0.3008 (2)0.50000.028 (1)
C20.6341 (2)0.3085 (3)0.50000.037 (1)
C30.6771 (3)0.2323 (3)0.50000.051 (1)
C40.6416 (3)0.1499 (3)0.50000.054 (1)
C50.5622 (3)0.1417 (3)0.50000.049 (1)
C60.5183 (2)0.2173 (3)0.50000.033 (1)
C70.4283 (2)0.3202 (3)0.50000.032 (1)
H1o0.312 (2)0.080 (3)0.395 (4)0.11 (2)*
H5n0.403 (2)0.194 (2)0.50000.07 (2)*
H20.65830.36270.50000.044*
H30.73130.23570.50000.062*
H40.67260.10020.50000.065*
H50.53850.08720.50000.058*
H70.37940.34670.50000.039*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0206 (4)0.0200 (3)0.0215 (4)0.0009 (4)0.0000.000
O1w0.081 (3)0.068 (3)0.055 (3)0.046 (2)0.0000.000
N10.022 (2)0.033 (2)0.026 (2)0.0000.0000.003 (2)
N20.030 (2)0.037 (2)0.025 (2)0.0000.0000.009 (2)
N30.022 (2)0.110 (4)0.071 (3)0.0000.0000.041 (3)
N40.028 (2)0.023 (2)0.027 (2)0.002 (2)0.0000.000
N50.041 (2)0.031 (2)0.035 (2)0.012 (2)0.0000.000
C10.043 (2)0.020 (2)0.020 (2)0.002 (2)0.0000.000
C20.032 (2)0.035 (2)0.042 (3)0.006 (2)0.0000.000
C30.047 (3)0.053 (3)0.054 (3)0.019 (3)0.0000.000
C40.071 (4)0.034 (3)0.057 (3)0.027 (3)0.0000.000
C50.077 (4)0.025 (2)0.044 (3)0.003 (2)0.0000.000
C60.045 (3)0.026 (2)0.027 (2)0.004 (2)0.0000.000
C70.036 (3)0.029 (2)0.032 (2)0.002 (2)0.0000.000
Geometric parameters (Å, º) top
Co1—N12.193 (2)C1—C61.412 (5)
Co1—N1i2.193 (2)C2—C31.383 (6)
Co1—N1ii2.193 (2)C3—C41.403 (7)
Co1—N1iii2.193 (2)C4—C51.364 (7)
Co1—N42.098 (3)C5—C61.384 (6)
Co1—N4ii2.098 (3)O1w—H1o0.84 (1)
N1—N21.185 (4)N5—H5n0.85 (1)
N2—N31.160 (4)C2—H20.93
N4—C71.312 (5)C3—H30.93
N4—C11.392 (5)C4—H40.93
N5—C71.351 (5)C5—H50.93
N5—C61.382 (6)C7—H70.93
C1—C21.392 (6)
N1—Co1—N1i79.7 (1)C5—C4—C3121.0 (5)
N1—Co1—N1ii180C4—C5—C6117.5 (5)
N1—Co1—N1iii100.4 (1)N5—C6—C5132.9 (4)
N1—Co1—N488.3 (1)N5—C6—C1104.8 (4)
N1—Co1—N4ii91.7 (1)C5—C6—C1122.3 (4)
N4—Co1—N4ii180N4—C7—N5112.8 (4)
N2—N1—Co1129.8 (1)C7—N5—H5n127 (4)
N2—N1—Co1iv129.8 (1)C6—N5—H5n125 (4)
Co1—N1—Co1iv100.4 (1)C3—C2—H2121.4
N3—N2—N1180C1—C2—H2121.4
C7—N4—C1105.6 (3)C2—C3—H3118.9
C7—N4—Co1123.1 (3)C4—C3—H3118.9
C1—N4—Co1131.2 (3)C5—C4—H4119.5
C7—N5—C6107.7 (4)C3—C4—H4119.5
N4—C1—C2131.3 (4)C4—C5—H5121.2
N4—C1—C6109.0 (4)C6—C5—H5121.2
C2—C1—C6119.8 (4)N4—C7—H7123.6
C3—C2—C1117.3 (4)N5—C7—H7123.6
C2—C3—C4122.2 (5)
N4ii—Co1—N1—N292.03 (7)N1—Co1—N4—C750.2 (1)
N4—Co1—N1—N287.97 (7)N1ii—Co1—N4—C7129.8 (1)
N1iii—Co1—N1—N20N1iii—Co1—N4—C750.2 (1)
N1i—Co1—N1—N2180.0N1i—Co1—N4—C7129.8 (1)
N4ii—Co1—N1—Co1iv87.97 (7)N1—Co1—N4—C1129.8 (1)
N4—Co1—N1—Co1iv92.03 (7)N1ii—Co1—N4—C150.2 (1)
N1iii—Co1—N1—Co1iv180N1iii—Co1—N4—C1129.8 (1)
N1i—Co1—N1—Co1iv0N1i—Co1—N4—C150.2 (1)
Symmetry codes: (i) x+1, y+1, z; (ii) x+1, y+1, z+1; (iii) x, y, z+1; (iv) x, y+1, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N5—H5n···O1w0.85 (1)1.94 (1)2.777 (5)171 (5)
O1w—H1o···N3v0.84 (1)2.24 (2)2.983 (4)148 (4)
Symmetry code: (v) x+1/2, y+1/2, z+1/2.
 

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