Frustratingly synergic effect of cobalt-nickel heterometallic precatalysts on ethylene reactivity: The cobalt and its heteronickel complexes bearing 2-methyl-2,4-bis(6-iminopyridin-2-yl)-1H-1,5-benzodiazepines
Zhang, Shu; Xing, Qifeng; Sun, Wen Hua; RSC Adv.  (2016) –; doi:10.1039/C6RA13048H

data_7225985
_publ_section_title
;
 Frustratingly synergic effect of cobalt-nickel heterometallic
 precatalysts on ethylene reactivity: The cobalt and its heteronickel
 complexes bearing
 2-methyl-2,4-bis(6-iminopyridin-2-yl)-1H-1,5-benzodiazepines
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA13048H
_journal_year                    2016
_chemical_formula_moiety         'C49 H58 Cl4 Co N6 Ni O, 2(C H2 Cl2)'
_chemical_formula_sum            'C51 H62 Cl8 Co N6 Ni O'
_chemical_formula_weight         1176.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-04-29 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                104.069(3)
_cell_angle_beta                 96.006(3)
_cell_angle_gamma                94.145(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0804(12)
_cell_length_b                   16.393(2)
_cell_length_c                   16.352(2)
_cell_measurement_reflns_used    3812
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.11
_cell_volume                     2850.5(6)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23918
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.287
_diffrn_source                   graphite
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_process_details   'SADABS; Bruker, 2013'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.22P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7490
_reflns_number_total             11217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra13048h1.cif
_cod_data_source_block           global
_cod_original_cell_volume        2850.6(6)
_cod_database_code               7225985
_data                            CoNi
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.894
_shelxl_version_number           2013-2
_shelx_res_checksum              38016