Reversible CO binding at a nickel complex supported by an ambiphilic PBiP tridentate ligand.
Yoo, Dagyum; Brannan, Alexander C.; Lim, Soohyun; Lee, Heui Beom; Lee, Yunho; Chemical communications (Cambridge, England) 61 (2025) 11453–11456; doi:10.1039/d5cc02850g

data_7134762
_publ_section_title
;
 Reversible CO binding at a nickel complex supported by an ambiphilic PBiP
 tridentate ligand.
;
_journal_issue                   61
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11453
_journal_page_last               11456
_journal_paper_doi               10.1039/d5cc02850g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C58 H74 B Bi N2 Ni P2'
_chemical_formula_sum            'C58 H74 B Bi N2 Ni P2'
_chemical_formula_weight         1139.63
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2025-05-13 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.5750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.01920(10)
_cell_length_b                   50.5458(6)
_cell_length_c                   29.0360(2)
_cell_measurement_reflns_used    126636
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      67.679
_cell_measurement_theta_min      3.045
_cell_volume                     16166.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            126636
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.045
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             6984
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.086
_refine_diff_density_max         2.328
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1809
_refine_ls_number_reflns         28535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+52.1821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24799
_reflns_number_total             28535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02850g2.cif
_cod_data_source_block           compound8-1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134759--7134764.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7134762
_shelx_estimated_absorpt_t_min   0.151
_shelx_estimated_absorpt_t_max   0.561
_shelxl_version_number           2013-4
_shelx_res_checksum              18872
_shelx_hkl_checksum              49800