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_7134763
_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         'C43 H72 Bi N3 Ni O P2'
_chemical_formula_sum            'C43 H72 Bi N3 Ni O P2'
_chemical_formula_weight         976.66
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-02
_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                90
_cell_angle_beta                 92.171(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6212(7)
_cell_length_b                   20.8338(11)
_cell_length_c                   16.5044(9)
_cell_measurement_reflns_used    9376
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      34.11
_cell_measurement_theta_min      2.66
_cell_volume                     4680.3(4)
_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_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            217694
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.638
_diffrn_reflns_theta_min         2.140
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.258
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.5177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1283 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.6932.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.234
_refine_diff_density_max         3.672
_refine_diff_density_min         -2.041
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.00265(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         19594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0193P)^2^+10.0410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15494
_reflns_number_total             19594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02850g2.cif
_cod_data_source_block           ydg0615tempo
_cod_depositor_comments
'Adding full bibliography for 7134759--7134764.cif.'
_cod_database_code               7134763
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.436
_shelx_estimated_absorpt_t_min   0.319
_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), C25(H25), C28(H28), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C3(H3), C10(H10), C11(H11), C5(H5), C4(H4), C6(H6)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C21(H21A,H21B,H21C), C29(H29A,
 H29B,H29C), C37(H37A,H37B,H37C), C42(H42A,H42B,H42C), C23(H23A,H23B,H23C),
 C43(H43A,H43B,H43C), C36(H36A,H36B,H36C), C41(H41A,H41B,H41C), C30(H30A,H30B,
 H30C), C24(H24A,H24B,H24C), C38(H38A,H38B,H38C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              33132
_shelx_hkl_checksum              62608
_olex2_submission_special_instructions 'No special instructions were received'