Synthesis of cationic cobalt(II) complexes and their efficiency as catalysts for the polymerization of 1,3-butadiene
Liu, Li; Zhang, Xu; Liu, Heng; Zhang, Xuequan; Sun, Guangping; Zhang, Hexin; Inorganica Chimica Acta 414 (2014) 8–14; doi:10.1016/j.ica.2014.01.012

data_1513885
_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/[\s^2^(Fo^2^)+(0.0698P)^2^+0.2485P] where P=(Fo^2^+2Fc^2^)/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