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_7134761
_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         'C35 H54 Bi N Ni O3 P2'
_chemical_formula_sum            'C35 H54 Bi N Ni O3 P2'
_chemical_formula_weight         866.42
_chemical_name_systematic        C35H54BiNNiO3P2
_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             2025-02-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-13 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.308(2)
_cell_angle_beta                 109.812(2)
_cell_angle_gamma                106.535(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7706(7)
_cell_length_b                   12.3565(7)
_cell_length_c                   15.6470(9)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.433
_cell_measurement_theta_min      2.824
_cell_volume                     1850.5(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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0584
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            93890
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.466
_diffrn_reflns_theta_min         2.124
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.376
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.3956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1304 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.5304.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_refine_diff_density_max         1.640
_refine_diff_density_min         -2.334
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         10248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0268
_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^)+6.3795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9446
_reflns_number_total             10248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02850g2.cif
_cod_data_source_block           ydg0619
_cod_depositor_comments
'Adding full bibliography for 7134759--7134764.cif.'
_cod_original_cell_volume        1850.49(19)
_cod_database_code               7134761
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C28(H28), C22(H22), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C3(H3), C4(H4), C9(H9), C12(H12), C11(H11), C10(H10)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C33(H33A,
 H33B,H33C), C29(H29A,H29B,H29C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C)
;
_shelx_res_checksum              21184
_shelx_hkl_checksum              82805
_olex2_submission_special_instructions 'No special instructions were received'