#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/38/1513885.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_1513885
loop_
_publ_author_name
'Liu, Li'
'Zhang, Xu'
'Liu, Heng'
'Zhang, Xuequan'
'Sun, Guangping'
'Zhang, Hexin'
_publ_section_title
;
 Synthesis of cationic cobalt(II) complexes and their efficiency as
 catalysts for the polymerization of 1,3-butadiene
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              8
_journal_page_last               14
_journal_paper_doi               10.1016/j.ica.2014.01.012
_journal_volume                  414
_journal_year                    2014
_chemical_formula_sum            'C27 H23 Cl2 Co N4'
_chemical_formula_weight         533.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.6420(10)
_cell_angle_beta                 84.4350(10)
_cell_angle_gamma                78.6430(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7724(7)
_cell_length_b                   10.8378(7)
_cell_length_c                   10.9523(7)
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.45
_cell_volume                     1245.60(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6826
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.8970
_exptl_absorpt_correction_T_min  0.7815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+0.2485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                4047
_reflns_number_total             4806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            compound4a.cif
_cod_data_source_block           x071
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1513885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.20060(4) 0.28664(3) 0.84022(3) 0.03536(14) Uani 1 1 d .
Cl1 Cl 0.16333(7) 0.28081(6) 1.05924(5) 0.03699(18) Uani 1 1 d .
Cl2 Cl 0.27195(8) 0.48598(6) 0.81057(7) 0.0493(2) Uani 1 1 d .
N1 N 0.2022(3) 0.2823(2) 0.6433(2) 0.0491(7) Uani 1 1 d .
N2 N 0.0060(2) 0.3603(2) 0.80889(19) 0.0404(6) Uani 1 1 d .
N3 N 0.1690(2) 0.09251(19) 0.84351(18) 0.0336(5) Uani 1 1 d .
N4 N 0.3902(2) 0.17463(19) 0.84157(18) 0.0362(5) Uani 1 1 d .
C1 C 0.3006(4) 0.2495(3) 0.5632(3) 0.0672(11) Uani 1 1 d .
H1 H 0.3826 0.2253 0.5924 0.081 Uiso 1 1 calc R
C2 C 0.2893(6) 0.2488(4) 0.4366(3) 0.0855(15) Uani 1 1 d .
H2 H 0.3624 0.2241 0.3818 0.103 Uiso 1 1 calc R
C3 C 0.1741(6) 0.2833(3) 0.3939(3) 0.0779(15) Uani 1 1 d .
H3 H 0.1657 0.2829 0.3084 0.093 Uiso 1 1 calc R
C4 C 0.0651(5) 0.3203(3) 0.4752(3) 0.0673(12) Uani 1 1 d .
C5 C 0.0860(4) 0.3179(2) 0.6022(2) 0.0492(8) Uani 1 1 d .
C6 C -0.0202(3) 0.3583(2) 0.6896(2) 0.0458(8) Uani 1 1 d .
C7 C -0.1425(4) 0.3944(3) 0.6521(3) 0.0563(9) Uani 1 1 d .
C8 C -0.2429(4) 0.4333(3) 0.7421(4) 0.0639(10) Uani 1 1 d .
H8 H -0.3279 0.4570 0.7203 0.077 Uiso 1 1 calc R
C9 C -0.2155(3) 0.4364(3) 0.8622(3) 0.0546(8) Uani 1 1 d .
H9 H -0.2813 0.4625 0.9243 0.066 Uiso 1 1 calc R
C10 C -0.0899(3) 0.4006(2) 0.8910(3) 0.0431(7) Uani 1 1 d .
H10 H -0.0718 0.4051 0.9736 0.052 Uiso 1 1 calc R
C11 C -0.0594(6) 0.3599(3) 0.4405(3) 0.0777(14) Uani 1 1 d .
H11 H -0.0731 0.3621 0.3559 0.093 Uiso 1 1 calc R
C12 C -0.1599(5) 0.3949(3) 0.5215(4) 0.0776(14) Uani 1 1 d .
H12 H -0.2425 0.4200 0.4938 0.093 Uiso 1 1 calc R
C13 C 0.0604(3) 0.0525(3) 0.8486(2) 0.0395(6) Uani 1 1 d .
H13 H -0.0161 0.1136 0.8485 0.047 Uiso 1 1 calc R
C14 C 0.0518(3) -0.0751(3) 0.8543(2) 0.0444(7) Uani 1 1 d .
H14 H -0.0287 -0.0992 0.8587 0.053 Uiso 1 1 calc R
C15 C 0.1602(3) -0.1641(3) 0.8533(2) 0.0436(7) Uani 1 1 d .
H15 H 0.1559 -0.2510 0.8564 0.052 Uiso 1 1 calc R
C16 C 0.2788(3) -0.1266(2) 0.8478(2) 0.0380(6) Uani 1 1 d .
C17 C 0.2777(3) 0.0043(2) 0.8444(2) 0.0350(6) Uani 1 1 d .
C18 C 0.3963(3) 0.0472(2) 0.8431(2) 0.0353(6) Uani 1 1 d .
C19 C 0.5114(3) -0.0399(2) 0.8464(2) 0.0383(6) Uani 1 1 d .
C20 C 0.6228(3) 0.0066(3) 0.8477(2) 0.0445(7) Uani 1 1 d .
H20 H 0.7024 -0.0495 0.8499 0.053 Uiso 1 1 calc R
C21 C 0.6163(3) 0.1342(3) 0.8457(3) 0.0472(7) Uani 1 1 d .
H21 H 0.6915 0.1674 0.8463 0.057 Uiso 1 1 calc R
C22 C 0.4984(3) 0.2152(3) 0.8427(2) 0.0429(7) Uani 1 1 d .
H22 H 0.4955 0.3034 0.8414 0.051 Uiso 1 1 calc R
C23 C 0.3973(3) -0.2135(3) 0.8494(2) 0.0438(7) Uani 1 1 d .
H23 H 0.3981 -0.3014 0.8506 0.053 Uiso 1 1 calc R
C24 C 0.5083(3) -0.1728(3) 0.8493(2) 0.0432(7) Uani 1 1 d .
H24 H 0.5855 -0.2327 0.8512 0.052 Uiso 1 1 calc R
C25 C 0.0617(5) 0.9797(3) 0.5276(3) 0.0941(19) Uani 1 1 d .
H25A H 0.0549 0.9077 0.5876 0.113 Uiso 1 1 calc R
H25B H 0.0772 1.0497 0.5735 0.113 Uiso 1 1 calc R
C26 C 0.1750(6) 0.9412(4) 0.4363(3) 0.0932(17) Uani 1 1 d .
H26A H 0.1811 1.0126 0.3755 0.112 Uiso 1 1 calc R
H26B H 0.1604 0.8701 0.3914 0.112 Uiso 1 1 calc R
C27 C 0.3009(6) 0.9020(5) 0.4938(4) 0.1089(19) Uani 1 1 d .
H27A H 0.3178 0.9726 0.5362 0.163 Uiso 1 1 calc R
H27B H 0.3694 0.8780 0.4293 0.163 Uiso 1 1 calc R
H27C H 0.2967 0.8300 0.5529 0.163 Uiso 1 1 calc R
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'
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
N2 Co1 N1 77.55(10) .
N2 Co1 N4 164.99(8) .
N1 Co1 N4 92.35(10) .
N2 Co1 N3 91.25(8) .
N1 Co1 N3 84.83(8) .
N4 Co1 N3 76.64(8) .
N2 Co1 Cl1 94.43(6) .
N1 Co1 Cl1 169.93(8) .
N4 Co1 Cl1 94.26(6) .
N3 Co1 Cl1 89.32(5) .
N2 Co1 Cl2 96.43(6) .
N1 Co1 Cl2 88.92(7) .
N4 Co1 Cl2 94.42(6) .
N3 Co1 Cl2 168.83(6) .
Cl1 Co1 Cl2 98.12(3) .
C1 N1 C5 118.7(3) .
C1 N1 Co1 128.1(3) .
C5 N1 Co1 113.21(19) .
C10 N2 C6 117.9(3) .
C10 N2 Co1 128.11(19) .
C6 N2 Co1 113.9(2) .
C13 N3 C17 117.7(2) .
C13 N3 Co1 128.68(19) .
C17 N3 Co1 113.55(17) .
C22 N4 C18 117.6(2) .
C22 N4 Co1 127.63(18) .
C18 N4 Co1 114.79(18) .
N1 C1 C2 122.8(4) .
N1 C1 H1 118.6 .
C2 C1 H1 118.6 .
C3 C2 C1 119.3(4) .
C3 C2 H2 120.4 .
C1 C2 H2 120.4 .
C2 C3 C4 120.5(3) .
C2 C3 H3 119.8 .
C4 C3 H3 119.8 .
C11 C4 C3 125.3(3) .
C11 C4 C5 118.6(4) .
C3 C4 C5 116.2(4) .
N1 C5 C4 122.5(3) .
N1 C5 C6 118.4(2) .
C4 C5 C6 119.1(4) .
N2 C6 C7 122.6(3) .
N2 C6 C5 116.7(3) .
C7 C6 C5 120.7(3) .
C6 C7 C8 118.1(3) .
C6 C7 C12 118.5(4) .
C8 C7 C12 123.4(4) .
C9 C8 C7 118.9(3) .
C9 C8 H8 120.5 .
C7 C8 H8 120.5 .
C8 C9 C10 119.0(3) .
C8 C9 H9 120.5 .
C10 C9 H9 120.5 .
N2 C10 C9 123.3(3) .
N2 C10 H10 118.3 .
C9 C10 H10 118.3 .
C12 C11 C4 122.9(3) .
C12 C11 H11 118.5 .
C4 C11 H11 118.5 .
C11 C12 C7 120.2(4) .
C11 C12 H12 119.9 .
C7 C12 H12 119.9 .
N3 C13 C14 123.6(3) .
N3 C13 H13 118.2 .
C14 C13 H13 118.2 .
C15 C14 C13 119.2(3) .
C15 C14 H14 120.4 .
C13 C14 H14 120.4 .
C14 C15 C16 119.6(3) .
C14 C15 H15 120.2 .
C16 C15 H15 120.2 .
C15 C16 C17 117.1(3) .
C15 C16 C23 123.5(2) .
C17 C16 C23 119.4(3) .
N3 C17 C16 122.8(3) .
N3 C17 C18 118.0(2) .
C16 C17 C18 119.2(3) .
N4 C18 C19 122.5(3) .
N4 C18 C17 117.0(2) .
C19 C18 C17 120.4(2) .
C20 C19 C18 118.1(3) .
C20 C19 C24 123.4(3) .
C18 C19 C24 118.6(3) .
C21 C20 C19 119.2(3) .
C21 C20 H20 120.4 .
C19 C20 H20 120.4 .
C20 C21 C22 119.5(3) .
C20 C21 H21 120.2 .
C22 C21 H21 120.2 .
N4 C22 C21 123.1(3) .
N4 C22 H22 118.5 .
C21 C22 H22 118.5 .
C24 C23 C16 121.2(3) .
C24 C23 H23 119.4 .
C16 C23 H23 119.4 .
C23 C24 C19 121.2(3) .
C23 C24 H24 119.4 .
C19 C24 H24 119.4 .
C25 C25 C26 114.7(4) 2_576
C25 C25 H25A 108.6 2_576
C26 C25 H25A 108.6 .
C25 C25 H25B 108.6 2_576
C26 C25 H25B 108.6 .
H25A C25 H25B 107.6 .
C25 C26 C27 114.2(4) .
C25 C26 H26A 108.7 .
C27 C26 H26A 108.7 .
C25 C26 H26B 108.7 .
C27 C26 H26B 108.7 .
H26A C26 H26B 107.6 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.142(3) .
Co1 N1 2.159(2) .
Co1 N4 2.161(2) .
Co1 N3 2.194(2) .
Co1 Cl1 2.3915(7) .
Co1 Cl2 2.4213(7) .
N1 C1 1.318(4) .
N1 C5 1.346(4) .
N2 C10 1.330(4) .
N2 C6 1.366(3) .
N3 C13 1.320(3) .
N3 C17 1.359(3) .
N4 C22 1.325(4) .
N4 C18 1.368(3) .
C1 C2 1.404(5) .
C1 H1 0.9500 .
C2 C3 1.343(7) .
C2 H2 0.9500 .
C3 C4 1.413(6) .
C3 H3 0.9500 .
C4 C11 1.406(6) .
C4 C5 1.427(4) .
C5 C6 1.439(5) .
C6 C7 1.391(5) .
C7 C8 1.413(5) .
C7 C12 1.460(5) .
C8 C9 1.380(5) .
C8 H8 0.9500 .
C9 C10 1.392(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.344(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.401(4) .
C13 H13 0.9500 .
C14 C15 1.359(4) .
C14 H14 0.9500 .
C15 C16 1.410(4) .
C15 H15 0.9500 .
C16 C17 1.415(3) .
C16 C23 1.430(4) .
C17 C18 1.441(4) .
C18 C19 1.405(4) .
C19 C20 1.391(4) .
C19 C24 1.446(4) .
C20 C21 1.369(4) .
C20 H20 0.9500 .
C21 C22 1.397(4) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.353(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C25 1.487(10) 2_576
C25 C26 1.514(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.522(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
