Direct synthesis of cis-dihalido-bis(NHC) complex of nickel(II) and catalytic application in olefin addition polymerization: effect of halogen co-ligands and density functional theory study.
Zhang, Dao; Zhou, Sen; Li, Zhiming; Wang, Quanrui; Weng, Linhong; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12020–12030; doi:10.1039/c3dt50957e

data_7023189
_publ_section_title
;
 Direct synthesis of cis-dihalido-bis(NHC) complex of nickel(II) and
 catalytic application in olefin addition polymerization: effect of
 halogen co-ligands and density functional theory study.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12020
_journal_page_last               12030
_journal_paper_doi               10.1039/c3dt50957e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C30 H42 Ag2 Br Cl N6'
_chemical_formula_weight         817.79
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 108.620(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   12.316(5)
_cell_length_c                   11.078(5)
_cell_measurement_reflns_used    853
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.706
_cell_volume                     1663.8(12)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.670
_exptl_absorpt_coefficient_mu    2.487
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_size_mid          0.400
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_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0873P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2298
_reflns_number_total             3258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt50957e.txt
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_shelx_estimated_absorpt_t_min   0.401
_shelx_estimated_absorpt_t_max   0.663
_shelxl_version_number           2013-2
_shelx_res_checksum              83793
_shelx_hkl_checksum              43062