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In the crystal structure of the title complex, [Mn(C2N3)2(C7H6N2)2]n or [Mn(dca)2(bim)2]n, where dca is dicyanamide and bim is benzimidazole, each MnII atom is located on a center of symmetry and is in a six-coordinated distorted octa­hedral environment. Four N atoms from four dca ligands fill the equatorial positions, and two N atoms from two bim ligands occupy the axial positions. The dicyanamide ligands adopt an end-to-end coordination mode and link the Mn atoms to form a two-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806021040/bt2089sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806021040/bt2089Isup2.hkl
Contains datablock I

CCDC reference: 613585

Key indicators

  • Single-crystal X-ray study
  • T = 193 K
  • Mean [sigma](C-C)= 0.002 Å
  • R factor = 0.026
  • wR factor = 0.075
  • Data-to-parameter ratio = 12.0

checkCIF/PLATON results

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No errors found in this datablock

Computing details top

Data collection: CrystalClear (Rigaku Corporation, 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(benzimidazole)manganese(II)-di-µ-1,5-dicyanamido] top
Crystal data top
[Mn(C2N3)2(C7H6N2)2]F(000) = 430
Mr = 423.32Dx = 1.585 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 3487 reflections
a = 9.2994 (17) Åθ = 3.1–25.4°
b = 9.9531 (18) ŵ = 0.77 mm1
c = 9.9585 (19) ÅT = 193 K
β = 105.839 (4)°Block, colorless
V = 886.7 (3) Å30.50 × 0.40 × 0.30 mm
Z = 2
Data collection top
Rigaku Mercury CCD
diffractometer
1618 independent reflections
Radiation source: fine-focus sealed tube1567 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
ω scansθmax = 25.3°, θmin = 3.1°
Absorption correction: multi-scan
(Jacobson, 1998)
h = 1011
Tmin = 0.698, Tmax = 0.801k = 1111
8337 measured reflectionsl = 1111
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.026H-atom parameters constrained
wR(F2) = 0.075 w = 1/[σ2(Fo2) + (0.0487P)2 + 0.3634P]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max < 0.001
1618 reflectionsΔρmax = 0.25 e Å3
135 parametersΔρmin = 0.29 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.032 (3)
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
Mn11.00000.50000.50000.01622 (15)
N10.81218 (13)0.54422 (14)0.59727 (13)0.0196 (3)
N20.64326 (16)0.50423 (11)0.71311 (15)0.0225 (3)
H2B0.59980.46520.77110.027*
N30.91192 (14)0.07864 (14)0.36223 (14)0.0272 (3)
N40.95364 (15)0.28033 (13)0.51092 (14)0.0254 (3)
N50.66902 (16)0.01083 (13)0.20592 (15)0.0237 (3)
C10.69895 (15)0.64079 (14)0.55924 (15)0.0180 (3)
C20.67984 (17)0.74743 (15)0.46546 (15)0.0215 (3)
H2A0.75250.76700.41720.026*
C30.55121 (17)0.82387 (16)0.44509 (17)0.0240 (3)
H3A0.53530.89680.38110.029*
C40.44387 (17)0.79620 (16)0.51668 (17)0.0258 (4)
H4A0.35680.85050.49970.031*
C50.46182 (17)0.69195 (16)0.61107 (17)0.0245 (4)
H5A0.38950.67320.65990.029*
C60.59133 (16)0.61567 (15)0.63111 (15)0.0197 (3)
C70.77247 (17)0.46644 (17)0.68788 (16)0.0224 (3)
H7A0.82930.39110.73120.027*
C80.92754 (15)0.18671 (15)0.43952 (15)0.0198 (3)
C90.77968 (17)0.04790 (15)0.28115 (15)0.0197 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0135 (2)0.0170 (2)0.0179 (2)0.00113 (10)0.00392 (14)0.00134 (10)
N10.0175 (6)0.0205 (6)0.0212 (7)0.0026 (5)0.0062 (5)0.0007 (5)
N20.0231 (7)0.0231 (7)0.0246 (7)0.0007 (5)0.0121 (6)0.0059 (5)
N30.0197 (7)0.0298 (8)0.0276 (7)0.0049 (5)0.0013 (5)0.0095 (6)
N40.0215 (7)0.0200 (7)0.0344 (8)0.0008 (5)0.0069 (6)0.0030 (6)
N50.0214 (8)0.0291 (8)0.0202 (7)0.0016 (5)0.0046 (6)0.0009 (5)
C10.0153 (7)0.0191 (7)0.0193 (7)0.0004 (5)0.0043 (5)0.0035 (6)
C20.0210 (7)0.0221 (7)0.0233 (8)0.0007 (6)0.0095 (6)0.0010 (6)
C30.0234 (8)0.0202 (7)0.0289 (8)0.0028 (6)0.0078 (6)0.0035 (6)
C40.0190 (8)0.0240 (8)0.0353 (9)0.0050 (6)0.0089 (7)0.0001 (7)
C50.0198 (8)0.0258 (8)0.0314 (8)0.0009 (6)0.0129 (6)0.0022 (6)
C60.0194 (7)0.0190 (7)0.0211 (7)0.0016 (6)0.0064 (6)0.0013 (6)
C70.0216 (8)0.0226 (7)0.0230 (8)0.0026 (6)0.0060 (6)0.0028 (6)
C80.0135 (7)0.0225 (8)0.0234 (7)0.0023 (6)0.0048 (6)0.0038 (6)
C90.0234 (8)0.0194 (8)0.0179 (8)0.0039 (6)0.0082 (6)0.0012 (6)
Geometric parameters (Å, º) top
Mn1—N5i2.2199 (15)N5—C91.156 (2)
Mn1—N5ii2.2199 (14)N5—Mn1iv2.2199 (14)
Mn1—N42.2369 (14)C1—C21.393 (2)
Mn1—N4iii2.2369 (14)C1—C61.403 (2)
Mn1—N12.2598 (12)C2—C31.385 (2)
Mn1—N1iii2.2598 (12)C2—H2A0.9500
N1—C71.316 (2)C3—C41.403 (2)
N1—C11.3993 (19)C3—H3A0.9500
N2—C71.347 (2)C4—C51.379 (2)
N2—C61.384 (2)C4—H4A0.9500
N2—H2B0.8800C5—C61.391 (2)
N3—C81.307 (2)C5—H5A0.9500
N3—C91.310 (2)C7—H7A0.9500
N4—C81.157 (2)
N5i—Mn1—N5ii180.0C2—C1—N1130.83 (13)
N5i—Mn1—N490.28 (5)C2—C1—C6119.99 (13)
N5ii—Mn1—N489.72 (5)N1—C1—C6109.17 (13)
N5i—Mn1—N4iii89.72 (5)C3—C2—C1117.64 (13)
N5ii—Mn1—N4iii90.28 (5)C3—C2—H2A121.2
N4—Mn1—N4iii180.0C1—C2—H2A121.2
N5i—Mn1—N192.79 (5)C2—C3—C4121.56 (14)
N5ii—Mn1—N187.21 (5)C2—C3—H3A119.2
N4—Mn1—N189.30 (5)C4—C3—H3A119.2
N4iii—Mn1—N190.70 (5)C5—C4—C3121.55 (14)
N5i—Mn1—N1iii87.21 (5)C5—C4—H4A119.2
N5ii—Mn1—N1iii92.79 (5)C3—C4—H4A119.2
N4—Mn1—N1iii90.70 (5)C4—C5—C6116.58 (14)
N4iii—Mn1—N1iii89.30 (5)C4—C5—H5A121.7
N1—Mn1—N1iii180.0C6—C5—H5A121.7
C7—N1—C1104.98 (12)N2—C6—C5132.15 (14)
C7—N1—Mn1125.01 (11)N2—C6—C1105.15 (13)
C1—N1—Mn1129.07 (10)C5—C6—C1122.67 (14)
C7—N2—C6107.41 (13)N1—C7—N2113.28 (14)
C7—N2—H2B126.3N1—C7—H7A123.4
C6—N2—H2B126.3N2—C7—H7A123.4
C8—N3—C9119.33 (13)N4—C8—N3174.47 (15)
C8—N4—Mn1140.20 (12)N5—C9—N3173.85 (16)
C9—N5—Mn1iv153.52 (12)
N5i—Mn1—N1—C758.33 (13)N1—C1—C2—C3177.32 (15)
N5ii—Mn1—N1—C7121.67 (13)C6—C1—C2—C31.2 (2)
N4—Mn1—N1—C731.91 (13)C1—C2—C3—C40.4 (2)
N4iii—Mn1—N1—C7148.09 (13)C2—C3—C4—C50.3 (2)
N5i—Mn1—N1—C1134.49 (12)C3—C4—C5—C60.2 (2)
N5ii—Mn1—N1—C145.51 (12)C7—N2—C6—C5177.05 (17)
N4—Mn1—N1—C1135.26 (12)C7—N2—C6—C10.87 (17)
N4iii—Mn1—N1—C144.74 (12)C4—C5—C6—N2178.21 (16)
N5i—Mn1—N4—C8141.61 (18)C4—C5—C6—C10.6 (2)
N5ii—Mn1—N4—C838.39 (18)C2—C1—C6—N2179.51 (13)
N1—Mn1—N4—C8125.60 (18)N1—C1—C6—N20.68 (16)
N1iii—Mn1—N4—C854.40 (18)C2—C1—C6—C51.3 (2)
C7—N1—C1—C2178.88 (16)N1—C1—C6—C5177.48 (14)
Mn1—N1—C1—C29.7 (2)C1—N1—C7—N20.35 (18)
C7—N1—C1—C60.23 (16)Mn1—N1—C7—N2170.08 (10)
Mn1—N1—C1—C6168.93 (10)C6—N2—C7—N10.80 (19)
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) x+3/2, y+1/2, z+1/2; (iii) x+2, y+1, z+1; (iv) x+3/2, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2B···N3v0.882.223.043 (2)155
Symmetry code: (v) x1/2, y+1/2, z+1/2.
 

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