2-[1-(2,4-Dibenzhydryl-6-methylphenylimino)ethyl]-6-[1-(arylimino)ethyl]pyridylcobalt(ii) dichlorides: Synthesis, characterization and ethylene polymerization behavior
Lai, Jingjuan; Zhao, Weizhen; Yang, Wenhong; Redshaw, Carl; Liang, Tongling; Liu, Yongwen; Sun, Wen-Hua; Polymer Chemistry 3 (2012) 787–; doi:10.1039/c2py00590e

data_1515333
_publ_section_title
;
 2-[1-(2,4-Dibenzhydryl-6-methylphenylimino)ethyl]-6-[1-(arylimino)ethyl]pyridylcobalt(ii)
 dichlorides: Synthesis, characterization and ethylene polymerization
 behavior
;
_journal_issue                   3
_journal_name_full               'Polymer Chemistry'
_journal_page_first              787
_journal_paper_doi               10.1039/c2py00590e
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C51 H47 Cl2 Co N3'
_chemical_formula_weight         831.75
_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                81.79(3)
_cell_angle_beta                 84.01(3)
_cell_angle_gamma                76.97(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7130(19)
_cell_length_b                   15.277(3)
_cell_length_c                   16.407(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.38
_cell_volume                     2341.0(8)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20967
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.1500
_platon_squeeze_details
;
?
;
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_gt           0.0698
_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/[\s^2^(Fo^2^)+(0.0952P)^2^+2.2896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1934
_reflns_number_gt                8107
_reflns_number_total             10629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2py00590e.txt
_cod_data_source_block           Co4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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_cell_volume        2341.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515333
_refine_ls_r_factor_ref          0.0902