Literature DB >> 21589347

Bis(2,2'-bipyridine-κN,N')dichloridocadmium(II).

Shan Gao, Seik Weng Ng.   

Abstract

The Cd(II) atom in the title compound, [CdCl(2)(C(10)H(8)N(2))(2)] exists in a distorted octa-hedral geometry [N-Cd-N = 148.29 (17)°]; the Cl atoms are cis with respect to each other.

Entities:  

Year:  2010        PMID: 21589347      PMCID: PMC3011694          DOI: 10.1107/S1600536810049251

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN: 1600-5368


Related literature

For polymeric dichlorido(2,2′-bipyridine)­cadmium, see: Zhou et al. (2003 ▶).

Experimental

Crystal data

[CdCl2(C10H8N2)2] M = 495.67 Monoclinic, a = 8.7477 (2) Å b = 14.3541 (5) Å c = 15.8723 (5) Å β = 98.775 (1)° V = 1969.68 (10) Å3 Z = 4 Mo Kα radiation μ = 1.39 mm−1 T = 293 K 0.18 × 0.15 × 0.12 mm

Data collection

Rigaku R-AXIS RAPID diffractometer Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.788, T max = 0.851 31202 measured reflections 4497 independent reflections 3047 reflections with I > 2σ(I) R int = 0.056

Refinement

R[F 2 > 2σ(F 2)] = 0.053 wR(F 2) = 0.186 S = 1.17 4497 reflections 245 parameters H-atom parameters constrained Δρmax = 1.61 e Å−3 Δρmin = −1.04 e Å−3 Data collection: RAPID-AUTO (Rigaku, 1998 ▶); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: X-SEED (Barbour, 2001 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶). Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810049251/jh2233sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536810049251/jh2233Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[CdCl2(C10H8N2)2]F(000) = 984
Mr = 495.67Dx = 1.671 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 18413 reflections
a = 8.7477 (2) Åθ = 3.1–27.4°
b = 14.3541 (5) ŵ = 1.39 mm1
c = 15.8723 (5) ÅT = 293 K
β = 98.775 (1)°Block, colorless
V = 1969.68 (10) Å30.18 × 0.15 × 0.12 mm
Z = 4
Rigaku R-AXIS RAPID diffractometer4497 independent reflections
Radiation source: fine-focus sealed tube3047 reflections with I > 2σ(I)
graphiteRint = 0.056
Detector resolution: 10.000 pixels mm-1θmax = 27.4°, θmin = 3.1°
ω scansh = −11→10
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)k = −18→18
Tmin = 0.788, Tmax = 0.851l = −20→20
31202 measured reflections
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.053H-atom parameters constrained
wR(F2) = 0.186w = 1/[σ2(Fo2) + (0.1002P)2 + 1.1952P] where P = (Fo2 + 2Fc2)/3
S = 1.17(Δ/σ)max = 0.001
4497 reflectionsΔρmax = 1.61 e Å3
245 parametersΔρmin = −1.04 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0073 (12)
xyzUiso*/Ueq
Cd10.69488 (4)0.77175 (3)0.53520 (3)0.0434 (2)
Cl10.4692 (2)0.77680 (12)0.41696 (13)0.0690 (5)
Cl20.6158 (2)0.88210 (14)0.64297 (14)0.0766 (6)
N10.9503 (6)0.7787 (3)0.6172 (3)0.0471 (12)
N20.8703 (5)0.8562 (3)0.4634 (3)0.0445 (11)
N30.7797 (6)0.6284 (4)0.4710 (3)0.0504 (12)
N40.6420 (5)0.6347 (4)0.6118 (3)0.0492 (12)
C10.9828 (8)0.7475 (5)0.6967 (4)0.0565 (16)
H10.90280.72150.72130.068*
C21.1294 (9)0.7513 (5)0.7455 (5)0.0645 (19)
H21.14650.73010.80150.077*
C31.2469 (9)0.7873 (5)0.7080 (5)0.068 (2)
H31.34700.78920.73790.081*
C41.2168 (7)0.8207 (5)0.6260 (5)0.0622 (17)
H41.29610.84550.60010.075*
C51.0667 (6)0.8170 (4)0.5820 (4)0.0463 (13)
C61.0215 (6)0.8603 (4)0.4967 (4)0.0455 (13)
C71.1268 (7)0.9075 (5)0.4553 (4)0.0576 (16)
H71.23090.90930.47870.069*
C81.0756 (8)0.9521 (5)0.3786 (4)0.0661 (19)
H81.14500.98380.35000.079*
C90.9192 (9)0.9489 (5)0.3451 (4)0.0652 (18)
H90.88080.97890.29440.078*
C100.8230 (8)0.8991 (5)0.3903 (4)0.0548 (15)
H100.71850.89560.36780.066*
C110.8480 (8)0.6289 (5)0.4022 (4)0.0635 (18)
H110.86910.68610.37900.076*
C120.8900 (9)0.5483 (7)0.3628 (5)0.080 (2)
H120.93750.55130.31430.096*
C130.8595 (9)0.4645 (6)0.3976 (5)0.079 (3)
H130.88720.40920.37330.095*
C140.7875 (8)0.4625 (5)0.4688 (5)0.066 (2)
H140.76630.40600.49310.080*
C150.7461 (7)0.5474 (4)0.5046 (4)0.0493 (14)
C160.6667 (6)0.5509 (4)0.5800 (4)0.0470 (14)
C170.6114 (8)0.4700 (5)0.6166 (5)0.0648 (18)
H170.62670.41160.59390.078*
C180.5352 (8)0.4779 (6)0.6858 (5)0.074 (2)
H180.49800.42510.71000.089*
C190.5145 (8)0.5644 (6)0.7189 (5)0.068 (2)
H190.46470.57160.76620.081*
C200.5707 (7)0.6415 (5)0.6792 (4)0.0584 (16)
H200.55730.70040.70140.070*
U11U22U33U12U13U23
Cd10.0380 (3)0.0474 (3)0.0449 (3)−0.00430 (17)0.00717 (18)−0.00333 (18)
Cl10.0532 (9)0.0678 (11)0.0776 (12)0.0016 (8)−0.0165 (9)−0.0071 (9)
Cl20.0647 (10)0.0750 (12)0.0984 (14)−0.0204 (9)0.0392 (10)−0.0371 (11)
N10.041 (3)0.056 (3)0.042 (3)−0.001 (2)−0.001 (2)0.001 (2)
N20.038 (2)0.050 (3)0.045 (3)−0.008 (2)0.0037 (19)0.003 (2)
N30.051 (3)0.055 (3)0.045 (3)0.002 (2)0.008 (2)−0.001 (2)
N40.047 (3)0.051 (3)0.050 (3)−0.009 (2)0.006 (2)0.001 (2)
C10.044 (3)0.071 (4)0.053 (4)−0.005 (3)0.000 (3)−0.001 (3)
C20.072 (5)0.060 (4)0.055 (4)0.008 (3)−0.011 (4)−0.005 (3)
C30.055 (4)0.064 (4)0.078 (5)0.002 (3)−0.013 (4)−0.003 (4)
C40.038 (3)0.067 (4)0.080 (5)−0.012 (3)0.001 (3)−0.003 (4)
C50.036 (3)0.046 (3)0.057 (3)0.004 (2)0.005 (2)−0.004 (3)
C60.043 (3)0.049 (3)0.047 (3)0.001 (2)0.015 (2)−0.011 (3)
C70.050 (3)0.059 (4)0.067 (4)−0.018 (3)0.020 (3)−0.001 (3)
C80.075 (5)0.064 (4)0.066 (4)−0.021 (4)0.032 (4)−0.001 (3)
C90.083 (5)0.061 (4)0.053 (4)−0.006 (4)0.014 (3)0.004 (3)
C100.058 (4)0.061 (4)0.044 (3)−0.009 (3)0.006 (3)0.009 (3)
C110.071 (4)0.066 (4)0.059 (4)0.005 (4)0.024 (3)−0.009 (3)
C120.078 (5)0.092 (7)0.070 (5)0.013 (5)0.016 (4)−0.030 (5)
C130.072 (5)0.080 (6)0.083 (6)0.024 (4)0.003 (4)−0.042 (5)
C140.066 (4)0.047 (4)0.080 (5)0.008 (3)−0.007 (4)−0.014 (3)
C150.045 (3)0.046 (3)0.054 (3)0.002 (3)−0.003 (3)−0.006 (3)
C160.039 (3)0.045 (3)0.052 (3)−0.005 (2)−0.007 (2)0.005 (3)
C170.062 (4)0.049 (4)0.079 (5)−0.011 (3)−0.002 (4)0.018 (3)
C180.057 (4)0.076 (5)0.085 (5)−0.018 (4)−0.001 (4)0.037 (5)
C190.054 (4)0.092 (6)0.054 (4)−0.015 (4)−0.002 (3)0.018 (4)
C200.054 (3)0.075 (5)0.049 (3)−0.011 (3)0.017 (3)0.001 (3)
Cd1—N22.378 (5)C7—C81.388 (9)
Cd1—N42.394 (5)C7—H70.9300
Cd1—N12.410 (5)C8—C91.391 (10)
Cd1—N32.461 (5)C8—H80.9300
Cd1—Cl22.5049 (18)C9—C101.385 (9)
Cd1—Cl12.5087 (18)C9—H90.9300
N1—C11.327 (8)C10—H100.9300
N1—C51.351 (8)C11—C121.392 (10)
N2—C101.323 (7)C11—H110.9300
N2—C61.349 (7)C12—C131.366 (13)
N3—C111.322 (8)C12—H120.9300
N3—C151.330 (8)C13—C141.375 (10)
N4—C201.322 (8)C13—H130.9300
N4—C161.335 (8)C14—C151.415 (9)
C1—C21.395 (10)C14—H140.9300
C1—H10.9300C15—C161.472 (10)
C2—C31.365 (11)C16—C171.417 (9)
C2—H20.9300C17—C181.374 (11)
C3—C41.375 (10)C17—H170.9300
C3—H30.9300C18—C191.370 (12)
C4—C51.391 (8)C18—H180.9300
C4—H40.9300C19—C201.399 (10)
C5—C61.487 (8)C19—H190.9300
C6—C71.387 (8)C20—H200.9300
N2—Cd1—N4148.29 (17)C7—C6—C5122.2 (5)
N2—Cd1—N167.98 (16)C6—C7—C8119.5 (6)
N4—Cd1—N189.69 (16)C6—C7—H7120.2
N2—Cd1—N388.30 (17)C8—C7—H7120.2
N4—Cd1—N367.48 (19)C7—C8—C9119.1 (6)
N1—Cd1—N386.83 (16)C7—C8—H8120.5
N2—Cd1—Cl2105.71 (13)C9—C8—H8120.5
N4—Cd1—Cl294.47 (13)C10—C9—C8117.4 (6)
N1—Cd1—Cl286.28 (13)C10—C9—H9121.3
N3—Cd1—Cl2160.70 (13)C8—C9—H9121.3
N2—Cd1—Cl196.80 (12)N2—C10—C9124.1 (6)
N4—Cd1—Cl1102.28 (12)N2—C10—H10117.9
N1—Cd1—Cl1164.08 (14)C9—C10—H10117.9
N3—Cd1—Cl188.10 (12)N3—C11—C12123.4 (8)
Cl2—Cd1—Cl1102.99 (7)N3—C11—H11118.3
C1—N1—C5117.7 (5)C12—C11—H11118.3
C1—N1—Cd1123.1 (4)C13—C12—C11118.0 (7)
C5—N1—Cd1119.2 (4)C13—C12—H12121.0
C10—N2—C6118.7 (5)C11—C12—H12121.0
C10—N2—Cd1121.3 (4)C12—C13—C14119.5 (7)
C6—N2—Cd1120.0 (4)C12—C13—H13120.3
C11—N3—C15119.5 (6)C14—C13—H13120.3
C11—N3—Cd1122.7 (5)C13—C14—C15119.4 (7)
C15—N3—Cd1117.7 (4)C13—C14—H14120.3
C20—N4—C16119.7 (6)C15—C14—H14120.3
C20—N4—Cd1120.2 (5)N3—C15—C14120.3 (6)
C16—N4—Cd1119.6 (4)N3—C15—C16117.2 (5)
N1—C1—C2124.1 (7)C14—C15—C16122.5 (6)
N1—C1—H1118.0N4—C16—C17119.9 (6)
C2—C1—H1118.0N4—C16—C15117.4 (5)
C3—C2—C1117.5 (7)C17—C16—C15122.6 (6)
C3—C2—H2121.2C18—C17—C16119.9 (7)
C1—C2—H2121.2C18—C17—H17120.1
C2—C3—C4119.8 (7)C16—C17—H17120.1
C2—C3—H3120.1C19—C18—C17119.3 (7)
C4—C3—H3120.1C19—C18—H18120.3
C3—C4—C5119.4 (6)C17—C18—H18120.3
C3—C4—H4120.3C18—C19—C20117.9 (7)
C5—C4—H4120.3C18—C19—H19121.0
N1—C5—C4121.5 (6)C20—C19—H19121.0
N1—C5—C6115.8 (5)N4—C20—C19123.2 (7)
C4—C5—C6122.7 (6)N4—C20—H20118.4
N2—C6—C7121.2 (6)C19—C20—H20118.4
N2—C6—C5116.5 (5)
N2—Cd1—N1—C1173.2 (5)Cd1—N1—C5—C4−178.5 (5)
N4—Cd1—N1—C1−29.9 (5)C1—N1—C5—C6−173.5 (5)
N3—Cd1—N1—C1−97.4 (5)Cd1—N1—C5—C65.6 (7)
Cl2—Cd1—N1—C164.6 (5)C3—C4—C5—N1−2.1 (10)
Cl1—Cd1—N1—C1−169.0 (4)C3—C4—C5—C6173.6 (6)
N2—Cd1—N1—C5−5.8 (4)C10—N2—C6—C7−0.7 (9)
N4—Cd1—N1—C5151.1 (4)Cd1—N2—C6—C7178.7 (5)
N3—Cd1—N1—C583.6 (4)C10—N2—C6—C5175.5 (5)
Cl2—Cd1—N1—C5−114.4 (4)Cd1—N2—C6—C5−5.0 (7)
Cl1—Cd1—N1—C512.0 (8)N1—C5—C6—N2−0.4 (8)
N4—Cd1—N2—C10136.8 (5)C4—C5—C6—N2−176.3 (6)
N1—Cd1—N2—C10−175.0 (5)N1—C5—C6—C7175.8 (6)
N3—Cd1—N2—C1097.8 (5)C4—C5—C6—C7−0.1 (10)
Cl2—Cd1—N2—C10−95.7 (5)N2—C6—C7—C80.6 (10)
Cl1—Cd1—N2—C109.9 (5)C5—C6—C7—C8−175.4 (6)
N4—Cd1—N2—C6−42.7 (6)C6—C7—C8—C90.3 (11)
N1—Cd1—N2—C65.6 (4)C7—C8—C9—C10−1.2 (11)
N3—Cd1—N2—C6−81.7 (4)C6—N2—C10—C9−0.2 (10)
Cl2—Cd1—N2—C684.9 (4)Cd1—N2—C10—C9−179.6 (5)
Cl1—Cd1—N2—C6−169.5 (4)C8—C9—C10—N21.1 (11)
N2—Cd1—N3—C11−20.4 (5)C15—N3—C11—C12−1.1 (11)
N4—Cd1—N3—C11−179.4 (5)Cd1—N3—C11—C12−176.8 (6)
N1—Cd1—N3—C11−88.4 (5)N3—C11—C12—C13−0.4 (12)
Cl2—Cd1—N3—C11−157.7 (4)C11—C12—C13—C140.8 (12)
Cl1—Cd1—N3—C1176.5 (5)C12—C13—C14—C150.1 (11)
N2—Cd1—N3—C15163.8 (4)C11—N3—C15—C142.0 (9)
N4—Cd1—N3—C154.8 (4)Cd1—N3—C15—C14178.0 (4)
N1—Cd1—N3—C1595.7 (4)C11—N3—C15—C16−178.6 (5)
Cl2—Cd1—N3—C1526.5 (7)Cd1—N3—C15—C16−2.6 (7)
Cl1—Cd1—N3—C15−99.4 (4)C13—C14—C15—N3−1.6 (10)
N2—Cd1—N4—C20138.8 (4)C13—C14—C15—C16179.0 (6)
N1—Cd1—N4—C2095.0 (5)C20—N4—C16—C172.3 (9)
N3—Cd1—N4—C20−178.3 (5)Cd1—N4—C16—C17−169.2 (4)
Cl2—Cd1—N4—C208.7 (5)C20—N4—C16—C15179.8 (5)
Cl1—Cd1—N4—C20−95.6 (4)Cd1—N4—C16—C158.3 (7)
N2—Cd1—N4—C16−49.8 (6)N3—C15—C16—N4−3.6 (8)
N1—Cd1—N4—C16−93.6 (4)C14—C15—C16—N4175.8 (5)
N3—Cd1—N4—C16−6.9 (4)N3—C15—C16—C17173.8 (5)
Cl2—Cd1—N4—C16−179.8 (4)C14—C15—C16—C17−6.8 (10)
Cl1—Cd1—N4—C1675.9 (4)N4—C16—C17—C18−1.2 (9)
C5—N1—C1—C2−0.5 (10)C15—C16—C17—C18−178.6 (6)
Cd1—N1—C1—C2−179.6 (5)C16—C17—C18—C19−0.4 (10)
N1—C1—C2—C3−1.7 (11)C17—C18—C19—C201.0 (10)
C1—C2—C3—C42.1 (11)C16—N4—C20—C19−1.8 (10)
C2—C3—C4—C5−0.3 (11)Cd1—N4—C20—C19169.6 (5)
C1—N1—C5—C42.5 (9)C18—C19—C20—N40.1 (11)
  1 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

  1 in total
  1 in total

1.  Bis(2,2'-bipyridyl-κ(2)N,N')dichlorido-rhodium(III) perchlorate.

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Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2012-05-02
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