Zwitterionic Nickel(II) Catalyst for CO‒Ethylene Alternating Copolymerization
Jia, Xiaofei; Zhang, Mengru; Pan, Fan; Babahan, Ilknur; Ding, Kuiling; Jia, Li; Crandall, Laura A.; Ziegler, Christopher J.; Organometallics 34 (2015) 4798–; doi:10.1021/acs.organomet.5b00676

data_4087882
_publ_section_title
;
 Zwitterionic Nickel(II) Catalyst for CO--Ethylene Alternating
 Copolymerization
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4798
_journal_paper_doi               10.1021/acs.organomet.5b00676
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C60 H57.85 B Cl0.15 Ni P3'
_chemical_formula_weight         946.66
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.426(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2151(18)
_cell_length_b                   16.799(2)
_cell_length_c                   23.914(3)
_cell_measurement_temperature    100(2)
_cell_volume                     6143.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69739
_diffrn_reflns_theta_full        65.44
_diffrn_reflns_theta_max         65.43
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1994
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0636P)^2^+8.7084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                9361
_reflns_number_total             10190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00676_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6143.3(12)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4087882