Zwitterionic Nickel(II) Catalysts for CO‒Ethylene Alternating Copolymerization
Jia, Xiaofei; Zhang, Mengru; Li, Maohua; Pan, Fan; Ding, Kuiling; Jia, Li; Crandall, Laura A.; Engle, James T.; Ziegler, Christopher J.; Organometallics 36 (2017) 1122–; doi:10.1021/acs.organomet.6b00932

data_4087181
_publ_section_title
;
 Zwitterionic Nickel(II) Catalysts for CO--Ethylene Alternating
 Copolymerization
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1122
_journal_paper_doi               10.1021/acs.organomet.6b00932
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C64 H52 B Br F24 Ni P2'
_chemical_formula_weight         1488.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.809(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5059(6)
_cell_length_b                   18.4989(6)
_cell_length_c                   38.0938(12)
_cell_measurement_reflns_used    9020
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.39
_cell_measurement_theta_min      4.12
_cell_volume                     13039.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            161402
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.667
_diffrn_reflns_theta_max         66.667
_diffrn_reflns_theta_min         2.320
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.077
_refine_diff_density_max         1.850
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1737
_refine_ls_number_reflns         22667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+27.1360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17644
_reflns_number_total             22667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00932_si_002.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4087179--4087183.cif.

2026-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C128 H104 B2 Br2 F48 Ni2 P4'
_cod_original_formula_weight         2976.85
_cod_original_formula_units_Z            4
_cod_database_code               4087181
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              74908
_shelx_hkl_checksum              69047