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_7134764
_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         '2(C26 H36 Bi Cl Ni O2 P2)'
_chemical_formula_sum            'C52 H72 Bi2 Cl2 Ni2 O4 P4'
_chemical_formula_weight         1491.25
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-04-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-05-13 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                86.791(2)
_cell_angle_beta                 77.237(2)
_cell_angle_gamma                89.535(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7379(5)
_cell_length_b                   11.8444(5)
_cell_length_c                   20.9031(9)
_cell_measurement_reflns_used    9675
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.298
_cell_measurement_theta_min      2.225
_cell_volume                     2829.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            369567
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         1.722
_exptl_absorpt_coefficient_mu    7.103
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1765 before and 0.0926 after correction.
The Ratio of minimum to maximum transmission is 0.5449.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.224
_refine_diff_density_max         0.814
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         14055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0084P)^2^+2.9308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13202
_reflns_number_total             14055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02850g2.cif
_cod_data_source_block           ydgbiscarbonyl_0m
_cod_depositor_comments
'Adding full bibliography for 7134759--7134764.cif.'
_cod_database_code               7134764
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.299
_shelx_estimated_absorpt_t_min   0.207
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C00J(H00J), C00Y(H00Y), C012(H012), C013(H013), C19(H19), C13(H13),
 C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00M(H00M), C00N(H00N), C9(H9), C10(H10), C11(H11),
 C011(H011), C12(H12), C01A(H01G), C5(H5), C6(H6), C01K(H01K), C01Q(H01R),
 C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C00L(H00A,H00B,H00C), C23(H23A,H23B,H23C), C00S(H00D,
 H00E,H00G), C00V(H00I,H00K,H00L), C014(H01A,H01B,H01C), C015(H01D,H01E,H01F),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C01E(H01H,H01I,H01J), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C01N(H01L,H01M,H01N),
 C01P(H01O,H01P,H01Q), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              99470
_shelx_hkl_checksum              4848
_olex2_submission_special_instructions 'No special instructions were received'