#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:49:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178725 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/36/4083636.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4083636
loop_
_publ_author_name
'Sun, Wen-Hua'
'Hao, Peng'
'Zhang, Shu'
'Shi, Qisong'
'Zuo, Weiwei'
'Tang, Xiubo'
'Lu, Xiaoming'
_publ_section_title
;
 Iron(II) and Cobalt(II) 2-(Benzimidazolyl)-6-(1-(arylimino)ethyl)pyridyl
 Complexes as Catalysts for Ethylene Oligomerization and Polymerization
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2720
_journal_paper_doi               10.1021/om0700819
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C14 H13 Cl2 Co N3 O0'
_chemical_formula_weight         353.10
_chemical_name_systematic
;
[2-(1-methyl-2-benzoimidazole)-6-methylpyridine]dichlorocobalt
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.8400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6204(2)
_cell_length_b                   7.4012(2)
_cell_length_c                   12.1953(3)
_cell_measurement_reflns_used    746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.56
_cell_volume                     740.66(3)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6510
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.5497
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0543P)²+0.1733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                1685
_reflns_number_total             1963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0700819si20070128_084704.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4083636
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0327
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.68329(3) 0.2500 0.77759(3) 0.03686(12) Uani 1 2 d S
Cl1 Cl 0.81975(5) 0.00530(7) 0.75640(5) 0.05576(16) Uani 1 1 d .
N1 N 0.5869(2) 0.2500 0.90736(16) 0.0376(4) Uani 1 2 d S
N3 N 0.3661(2) 0.2500 0.96488(16) 0.0358(4) Uani 1 2 d S
C7 C 0.4247(2) 0.2500 0.87390(19) 0.0348(5) Uani 1 2 d S
N2 N 0.4378(2) 0.2500 0.68369(16) 0.0369(4) Uani 1 2 d S
C6 C 0.4999(3) 0.2500 1.06404(19) 0.0356(5) Uani 1 2 d S
C12 C 0.3757(3) 0.2500 0.5687(2) 0.0449(6) Uani 1 2 d S
C5 C 0.5111(3) 0.2500 1.1801(2) 0.0451(6) Uani 1 2 d S
H5A H 0.4191 0.2500 1.2047 0.054 Uiso 1 2 calc SR
C14 C 0.1955(3) 0.2500 0.9662(2) 0.0531(7) Uani 1 2 d S
H14A H 0.1514 0.1302 0.9508 0.080 Uiso 0.50 1 calc PR
H14B H 0.1324 0.3312 0.9082 0.080 Uiso 0.50 1 calc PR
H14C H 0.1916 0.2886 1.0405 0.080 Uiso 0.50 1 calc PR
C2 C 0.7939(3) 0.2500 1.1047(2) 0.0477(6) Uani 1 2 d S
H2A H 0.8861 0.2500 1.0803 0.057 Uiso 1 2 calc SR
C1 C 0.6376(3) 0.2500 1.02660(19) 0.0360(5) Uani 1 2 d S
C13 C 0.4926(4) 0.2500 0.5000(2) 0.0538(7) Uani 1 2 d S
H13A H 0.6022 0.2500 0.5512 0.081 Uiso 1 2 calc SR
H13B H 0.4753 0.3559 0.4523 0.081 Uiso 0.50 1 calc PR
H13C H 0.4753 0.1441 0.4523 0.081 Uiso 0.50 1 calc PR
C8 C 0.3351(3) 0.2500 0.7496(2) 0.0386(5) Uani 1 2 d S
C10 C 0.1056(4) 0.2500 0.5815(3) 0.0810(12) Uani 1 2 d S
H10A H -0.0066 0.2500 0.5464 0.097 Uiso 1 2 calc SR
C11 C 0.2085(4) 0.2500 0.5157(2) 0.0698(10) Uani 1 2 d S
H11A H 0.1666 0.2500 0.4358 0.084 Uiso 1 2 calc SR
C4 C 0.6660(3) 0.2500 1.2563(2) 0.0544(7) Uani 1 2 d S
H4A H 0.6791 0.2500 1.3349 0.065 Uiso 1 2 calc SR
C3 C 0.8055(3) 0.2500 1.2194(2) 0.0553(7) Uani 1 2 d S
H3A H 0.9080 0.2500 1.2741 0.066 Uiso 1 2 calc SR
C9 C 0.1688(3) 0.2500 0.7010(2) 0.0609(8) Uani 1 2 d S
H9A H 0.1002 0.2500 0.7469 0.073 Uiso 1 2 calc SR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Co1 N2 80.56(7) . .
N1 Co1 Cl1 117.13(3) . 4_565
N2 Co1 Cl1 115.05(3) . 4_565
N1 Co1 Cl1 117.13(3) . .
N2 Co1 Cl1 115.05(3) . .
Cl1 Co1 Cl1 109.52(3) 4_565 .
C7 N1 C1 106.64(17) . .
C7 N1 Co1 114.17(15) . .
C1 N1 Co1 139.19(14) . .
C7 N3 C6 107.14(17) . .
C7 N3 C14 129.2(2) . .
C6 N3 C14 123.61(19) . .
N1 C7 N3 111.68(19) . .
N1 C7 C8 119.02(19) . .
N3 C7 C8 129.30(19) . .
C12 N2 C8 119.5(2) . .
C12 N2 Co1 126.25(16) . .
C8 N2 Co1 114.25(15) . .
C5 C6 N3 131.7(2) . .
C5 C6 C1 122.2(2) . .
N3 C6 C1 106.07(19) . .
N2 C12 C11 120.9(2) . .
N2 C12 C13 117.7(2) . .
C11 C12 C13 121.4(2) . .
C4 C5 C6 116.1(2) . .
C4 C5 H5A 122.0 . .
C6 C5 H5A 122.0 . .
N3 C14 H14A 109.5 . .
N3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C3 C2 C1 116.8(2) . .
C3 C2 H2A 121.6 . .
C1 C2 H2A 121.6 . .
N1 C1 C2 130.3(2) . .
N1 C1 C6 108.47(19) . .
C2 C1 C6 121.2(2) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N2 C8 C9 121.7(2) . .
N2 C8 C7 111.99(18) . .
C9 C8 C7 126.3(2) . .
C11 C10 C9 119.9(3) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 119.7(3) . .
C10 C11 H11A 120.2 . .
C12 C11 H11A 120.2 . .
C5 C4 C3 122.2(2) . .
C5 C4 H4A 118.9 . .
C3 C4 H4A 118.9 . .
C2 C3 C4 121.6(2) . .
C2 C3 H3A 119.2 . .
C4 C3 H3A 119.2 . .
C8 C9 C10 118.3(3) . .
C8 C9 H9A 120.8 . .
C10 C9 H9A 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.0003(18) .
Co1 N2 2.0744(19) .
Co1 Cl1 2.2174(5) 4_565
Co1 Cl1 2.2174(5) .
N1 C7 1.331(3) .
N1 C1 1.384(3) .
N3 C7 1.352(3) .
N3 C6 1.392(3) .
N3 C14 1.476(3) .
C7 C8 1.476(3) .
N2 C12 1.339(3) .
N2 C8 1.366(3) .
C6 C5 1.389(3) .
C6 C1 1.397(3) .
C12 C11 1.387(4) .
C12 C13 1.496(4) .
C5 C4 1.374(4) .
C5 H5A 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C2 C3 1.371(4) .
C2 C1 1.392(3) .
C2 H2A 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C8 C9 1.373(3) .
C10 C11 1.366(5) .
C10 C9 1.391(4) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C4 C3 1.408(4) .
C4 H4A 0.9300 .
C3 H3A 0.9300 .
C9 H9A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N2 Co1 N1 C7 0.0 .
Cl1 Co1 N1 C7 113.40(3) 4_565
Cl1 Co1 N1 C7 -113.40(3) .
N2 Co1 N1 C1 180.000(1) .
Cl1 Co1 N1 C1 -66.60(3) 4_565
Cl1 Co1 N1 C1 66.60(3) .
C1 N1 C7 N3 0.0 .
Co1 N1 C7 N3 180.0 .
C1 N1 C7 C8 180.000(1) .
Co1 N1 C7 C8 0.0 .
C6 N3 C7 N1 0.000(1) .
C14 N3 C7 N1 180.000(1) .
C6 N3 C7 C8 180.000(1) .
C14 N3 C7 C8 0.000(1) .
N1 Co1 N2 C12 180.0 .
Cl1 Co1 N2 C12 64.36(3) 4_565
Cl1 Co1 N2 C12 -64.36(3) .
N1 Co1 N2 C8 0.0 .
Cl1 Co1 N2 C8 -115.64(3) 4_565
Cl1 Co1 N2 C8 115.64(3) .
C7 N3 C6 C5 180.000(2) .
C14 N3 C6 C5 0.000(2) .
C7 N3 C6 C1 0.0 .
C14 N3 C6 C1 180.000(1) .
C8 N2 C12 C11 0.0 .
Co1 N2 C12 C11 180.0 .
C8 N2 C12 C13 180.0 .
Co1 N2 C12 C13 0.0 .
N3 C6 C5 C4 180.000(2) .
C1 C6 C5 C4 0.000(2) .
C7 N1 C1 C2 180.000(2) .
Co1 N1 C1 C2 0.000(2) .
C7 N1 C1 C6 0.0 .
Co1 N1 C1 C6 180.000(1) .
C3 C2 C1 N1 180.000(2) .
C3 C2 C1 C6 0.000(1) .
C5 C6 C1 N1 180.000(1) .
N3 C6 C1 N1 0.000(1) .
C5 C6 C1 C2 0.000(2) .
N3 C6 C1 C2 180.000(1) .
C12 N2 C8 C9 0.000(1) .
Co1 N2 C8 C9 180.0 .
C12 N2 C8 C7 180.0 .
Co1 N2 C8 C7 0.0 .
N1 C7 C8 N2 0.000(1) .
N3 C7 C8 N2 180.000(1) .
N1 C7 C8 C9 180.000(1) .
N3 C7 C8 C9 0.000(1) .
C9 C10 C11 C12 0.000(1) .
N2 C12 C11 C10 0.000(1) .
C13 C12 C11 C10 180.0 .
C6 C5 C4 C3 0.000(2) .
C1 C2 C3 C4 0.000(2) .
C5 C4 C3 C2 0.000(2) .
N2 C8 C9 C10 0.000(1) .
C7 C8 C9 C10 180.000(1) .
C11 C10 C9 C8 0.0 .
