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The title compound, [CoCl2(C12H10Cl2N2)], contains a Co atom coordinated in a quasi-tetra­hedral manner by two Cl atoms and two N atoms of the bipyridyl group. The five-membered CoN2C2 metallocycle has a slightly twisted envelope conformation with the Co atom at the flap.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806021362/bh2020sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806021362/bh2020Isup2.hkl
Contains datablock I

CCDC reference: 613574

Key indicators

  • Single-crystal X-ray study
  • T = 105 K
  • Mean [sigma](C-C)= 0.002 Å
  • R factor = 0.030
  • wR factor = 0.065
  • Data-to-parameter ratio = 33.3

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

Data collection: COLLECT (Nonius, 2000); cell refinement: HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO and SCALEPACK; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

Dichloro[6,6'-bis(chloromethyl)-2,2'-bipyridine]cobalt(II) top
Crystal data top
[Co(C12H10Cl2N2)Cl2]F(000) = 764
Mr = 382.95Dx = 1.77 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5746 reflections
a = 7.4783 (10) Åθ = 2.5–33.7°
b = 15.727 (2) ŵ = 1.92 mm1
c = 12.652 (2) ÅT = 105 K
β = 104.847 (6)°Needle fragment, blue
V = 1438.3 (4) Å30.27 × 0.18 × 0.12 mm
Z = 4
Data collection top
Nonius KappaCCD (with Oxford Cryostream)
diffractometer
4468 reflections with I > 2σ(I)
ω scans with κ offsetsRint = 0.025
Absorption correction: multi-scan
(HKL Scalepack; Otwinowski & Minor, 1997)
θmax = 33.7°, θmin = 2.6°
Tmin = 0.625, Tmax = 0.802h = 1111
41075 measured reflectionsk = 2424
5719 independent reflectionsl = 1919
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.030 w = 1/[σ2(Fo2) + (0.0211P)2 + 0.7315P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.065(Δ/σ)max = 0.001
S = 1.04Δρmax = 0.67 e Å3
5719 reflectionsΔρmin = 0.60 e Å3
172 parameters
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
C10.26028 (17)0.52564 (9)0.48010 (11)0.0123 (2)
C20.24551 (19)0.49927 (9)0.37336 (11)0.0151 (3)
H20.20340.44360.35040.018*
C30.29348 (19)0.55590 (10)0.30096 (11)0.0169 (3)
H30.28360.53930.22750.02*
C40.35579 (19)0.63666 (9)0.33606 (11)0.0163 (3)
H40.39080.67560.28760.02*
C50.36601 (18)0.65952 (9)0.44366 (11)0.0141 (2)
C60.4426 (2)0.74437 (10)0.48747 (12)0.0206 (3)
H6A0.47330.77770.42810.025*
H6B0.55810.73580.54570.025*
C70.22199 (17)0.46853 (8)0.56568 (11)0.0124 (2)
C80.16152 (19)0.38500 (9)0.54428 (11)0.0156 (3)
H80.13960.36230.47250.019*
C90.13393 (19)0.33558 (9)0.62964 (12)0.0176 (3)
H90.09190.27860.61670.021*
C100.1680 (2)0.36987 (9)0.73375 (12)0.0183 (3)
H100.15150.33640.79310.022*
C110.22657 (19)0.45373 (9)0.75026 (11)0.0158 (3)
C120.2636 (2)0.50013 (10)0.85810 (12)0.0242 (3)
H12A0.17270.54690.85160.029*
H12B0.38820.5260.87340.029*
Cl10.28064 (6)0.80267 (3)0.54180 (3)0.02751 (9)
Cl20.59820 (4)0.66246 (2)0.76740 (3)0.01711 (7)
Cl30.07805 (5)0.68802 (2)0.72467 (3)0.01767 (7)
Cl40.25138 (7)0.43480 (3)0.97052 (3)0.03187 (10)
Co10.31309 (3)0.629925 (12)0.671622 (14)0.01289 (5)
N10.31683 (15)0.60541 (7)0.51382 (9)0.0128 (2)
N20.25287 (15)0.50206 (7)0.66723 (9)0.0128 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0096 (6)0.0122 (6)0.0145 (6)0.0020 (4)0.0019 (4)0.0014 (5)
C20.0149 (6)0.0145 (6)0.0152 (6)0.0017 (5)0.0028 (5)0.0038 (5)
C30.0167 (6)0.0214 (7)0.0126 (6)0.0026 (5)0.0037 (5)0.0017 (5)
C40.0171 (6)0.0181 (7)0.0144 (6)0.0024 (5)0.0057 (5)0.0026 (5)
C50.0146 (6)0.0132 (6)0.0152 (6)0.0010 (5)0.0050 (5)0.0018 (5)
C60.0295 (8)0.0154 (7)0.0196 (7)0.0043 (6)0.0113 (6)0.0002 (5)
C70.0104 (6)0.0115 (6)0.0142 (6)0.0017 (4)0.0013 (4)0.0004 (5)
C80.0144 (6)0.0120 (6)0.0184 (6)0.0004 (5)0.0004 (5)0.0012 (5)
C90.0153 (6)0.0108 (6)0.0243 (7)0.0003 (5)0.0008 (5)0.0017 (5)
C100.0176 (7)0.0156 (7)0.0211 (6)0.0009 (5)0.0036 (5)0.0053 (5)
C110.0150 (6)0.0159 (6)0.0157 (6)0.0002 (5)0.0024 (5)0.0030 (5)
C120.0376 (9)0.0222 (8)0.0131 (6)0.0050 (7)0.0068 (6)0.0030 (5)
Cl10.0422 (2)0.01841 (18)0.02455 (18)0.00156 (16)0.01341 (16)0.00462 (14)
Cl20.01469 (15)0.01866 (16)0.01814 (15)0.00216 (12)0.00448 (11)0.00559 (12)
Cl30.01765 (15)0.01706 (16)0.01940 (15)0.00116 (12)0.00677 (12)0.00433 (12)
Cl40.0506 (3)0.0278 (2)0.01911 (17)0.00055 (18)0.01234 (17)0.00721 (15)
Co10.01424 (9)0.01224 (9)0.01313 (8)0.00208 (7)0.00523 (7)0.00297 (6)
N10.0132 (5)0.0113 (5)0.0142 (5)0.0005 (4)0.0042 (4)0.0003 (4)
N20.0121 (5)0.0124 (5)0.0137 (5)0.0001 (4)0.0028 (4)0.0003 (4)
Geometric parameters (Å, º) top
C1—N11.3573 (17)C8—C91.388 (2)
C1—C21.3898 (18)C8—H80.95
C1—C71.4899 (19)C9—C101.385 (2)
C2—C31.389 (2)C9—H90.95
C2—H20.95C10—C111.388 (2)
C3—C41.386 (2)C10—H100.95
C3—H30.95C11—N21.3513 (18)
C4—C51.3910 (19)C11—C121.509 (2)
C4—H40.95C12—Cl41.7758 (15)
C5—N11.3472 (17)C12—H12A0.99
C5—C61.501 (2)C12—H12B0.99
C6—Cl11.7910 (16)Cl2—Co12.2253 (5)
C6—H6A0.99Cl3—Co12.2315 (4)
C6—H6B0.99Co1—N12.0406 (12)
C7—N21.3529 (17)Co1—N22.0583 (12)
C7—C81.3932 (19)
N1—C1—C2121.47 (13)C10—C9—C8119.61 (13)
N1—C1—C7115.54 (11)C10—C9—H9120.2
C2—C1—C7122.96 (12)C8—C9—H9120.2
C3—C2—C1118.68 (13)C9—C10—C11119.14 (13)
C3—C2—H2120.7C9—C10—H10120.4
C1—C2—H2120.7C11—C10—H10120.4
C4—C3—C2119.91 (13)N2—C11—C10121.37 (13)
C4—C3—H3120N2—C11—C12113.66 (12)
C2—C3—H3120C10—C11—C12124.97 (13)
C3—C4—C5118.69 (13)C11—C12—Cl4114.16 (11)
C3—C4—H4120.7C11—C12—H12A108.7
C5—C4—H4120.7Cl4—C12—H12A108.7
N1—C5—C4121.72 (13)C11—C12—H12B108.7
N1—C5—C6117.46 (12)Cl4—C12—H12B108.7
C4—C5—C6120.74 (13)H12A—C12—H12B107.6
C5—C6—Cl1111.42 (10)N1—Co1—N281.18 (5)
C5—C6—H6A109.3N1—Co1—Cl2108.95 (3)
Cl1—C6—H6A109.3N2—Co1—Cl2114.32 (3)
C5—C6—H6B109.3N1—Co1—Cl3125.52 (3)
Cl1—C6—H6B109.3N2—Co1—Cl3102.96 (3)
H6A—C6—H6B108Cl2—Co1—Cl3117.433 (17)
N2—C7—C8121.34 (12)C5—N1—C1119.50 (12)
N2—C7—C1115.94 (12)C5—N1—Co1126.85 (9)
C8—C7—C1122.72 (12)C1—N1—Co1113.64 (9)
C9—C8—C7118.83 (13)C11—N2—C7119.71 (12)
C9—C8—H8120.6C11—N2—Co1127.09 (9)
C7—C8—H8120.6C7—N2—Co1112.92 (9)
N1—C1—C2—C31.2 (2)C2—C1—N1—C52.33 (19)
C7—C1—C2—C3176.67 (12)C7—C1—N1—C5175.73 (11)
C1—C2—C3—C40.4 (2)C2—C1—N1—Co1176.85 (10)
C2—C3—C4—C51.0 (2)C7—C1—N1—Co15.10 (14)
C3—C4—C5—N10.1 (2)N2—Co1—N1—C5173.83 (12)
C3—C4—C5—C6176.52 (13)Cl2—Co1—N1—C561.04 (11)
N1—C5—C6—Cl159.16 (15)Cl3—Co1—N1—C586.49 (11)
C4—C5—C6—Cl1124.08 (12)N2—Co1—N1—C17.07 (9)
N1—C1—C7—N21.74 (17)Cl2—Co1—N1—C1119.86 (8)
C2—C1—C7—N2176.28 (12)Cl3—Co1—N1—C192.62 (9)
N1—C1—C7—C8179.49 (12)C10—C11—N2—C70.1 (2)
C2—C1—C7—C82.5 (2)C12—C11—N2—C7179.10 (13)
N2—C7—C8—C90.4 (2)C10—C11—N2—Co1173.32 (10)
C1—C7—C8—C9178.31 (12)C12—C11—N2—Co15.71 (18)
C7—C8—C9—C100.4 (2)C8—C7—N2—C110.65 (19)
C8—C9—C10—C111.0 (2)C1—C7—N2—C11178.14 (12)
C9—C10—C11—N20.7 (2)C8—C7—N2—Co1173.63 (10)
C9—C10—C11—C12178.16 (14)C1—C7—N2—Co17.58 (14)
N2—C11—C12—Cl4174.23 (11)N1—Co1—N2—C11178.26 (12)
C10—C11—C12—Cl46.8 (2)Cl2—Co1—N2—C1171.36 (12)
C4—C5—N1—C11.75 (19)Cl3—Co1—N2—C1157.16 (12)
C6—C5—N1—C1174.98 (12)N1—Co1—N2—C77.98 (9)
C4—C5—N1—Co1177.31 (10)Cl2—Co1—N2—C7114.87 (9)
C6—C5—N1—Co15.96 (18)Cl3—Co1—N2—C7116.60 (9)
 

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