Binary interpnictogen compounds bearing diaryl bismuth fragments bound to all lighter pnictogens
Dunaj, Tobias; Dollberg, Kevin; von Hänisch, Carsten; Dalton Transactions  (2022) –; doi:10.1039/D2DT00472K

data_7710195
_publ_section_title
;
 Binary interpnictogen compounds bearing diaryl bismuth fragments bound to
 all lighter pnictogens
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00472K
_journal_year                    2022
_chemical_formula_moiety         'C26 H40 Bi P'
_chemical_formula_sum            'C26 H40 Bi P'
_chemical_formula_weight         592.53
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-11 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.938(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2923(13)
_cell_length_b                   9.4485(5)
_cell_length_c                   31.273(2)
_cell_measurement_reflns_used    23579
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.914
_cell_measurement_theta_min      1.659
_cell_volume                     5072.2(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'STOE IPDS 2T'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            33120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.914
_diffrn_reflns_theta_min         1.659
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    7.024
_exptl_absorpt_correction_T_max  0.4210
_exptl_absorpt_correction_T_min  0.1800
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'LANA 1.83.8.0 (STOE, 2020)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       needle
_exptl_crystal_F_000             2352
_exptl_crystal_size_rad          0.0492
_refine_diff_density_max         1.646
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         12063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+3.1493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8976
_reflns_number_total             12063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00472k2.cif
_cod_data_source_block           tdx045
_cod_original_cell_volume        5072.1(6)
_cod_database_code               7710195
_shelx_shelxl_version_number     2018/3
_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 Aromatic/amide H refined with riding coordinates:
 C17(H17), C22(H22), C12(H12), C15(H15), C25(H25), C27(H27), C10(H10), C20(H20)
2.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C29(H29A,H29B,H29C), C43(H43A,H43B,H43C), C47(H47A,H47B,
 H47C), C40(H40A,H40B,H40C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C49(H49A,
 H49B,H49C), C48(H48A,H48B,H48C), C41(H41A,H41B,H41C), C32(H32A,H32B,H32C),
 C44(H44A,H44B,H44C), C31(H31A,H31B,H31C), C45(H45A,H45B,H45C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C30(H30A,H30B,H30C), C39(H39A,H39B,H39C), C52(H52A,
 H52B,H52C), C34(H34A,H34B,H34C), C46(H46A,H46B,H46C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'