Planar bismuth triamides: a tunable platform for main group Lewis acidity and polymerization catalysis
Hannah, Tyler J.; McCarvell, W. Michael; Kirsch, Tamina; Bedard, Joseph; Hynes, Toren; Mayho, Jacqueline; Bamford, Karlee L.; Vos, Cyler W.; Kozak, Christopher M.; George, Tanner; Masuda, Jason D.; Chitnis, S. S.; Chemical Science 14 (2023) 4549–4563; doi:10.1039/D3SC00917C

data_1568798
_publ_section_title
;
 Planar bismuth triamides: a tunable platform for main group Lewis acidity
 and polymerization catalysis
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4549
_journal_page_last               4563
_journal_paper_doi               10.1039/D3SC00917C
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C30 H48 Bi Br2 N3 Si2'
_chemical_formula_sum            'C30 H48 Bi Br2 N3 Si2'
_chemical_formula_weight         875.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-03 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.4650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2542(5)
_cell_length_b                   13.9368(4)
_cell_length_c                   11.6414(3)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      72.39
_cell_measurement_theta_min      3.80
_cell_volume                     3424.72(15)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19519
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.062
_diffrn_reflns_theta_min         3.800
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.676
_exptl_absorpt_correction_T_max  0.0683
_exptl_absorpt_correction_T_min  0.0035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       shard
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         10.670
_refine_diff_density_min         -3.391
_refine_diff_density_rms         0.586
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.842
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.1511
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3860
_refine_ls_wR_factor_ref         0.4076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2701
_reflns_number_total             3213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00917c3.cif
_cod_data_source_block           final_a
_cod_depositor_comments
'Adding full bibliography for 1568798--1568802.cif.'
_cod_database_code               1568798
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.875
_shelx_estimated_absorpt_t_min   0.494
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C00D(H00E), C00E(H00F), C00F(H00G)
1.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00A), C009(H009)
1.c Fitted hexagon refined as free rotating group:
 C00B(C006,C008,C00A,C009,C007)
1.d Idealised Me refined as rotating group:
 C00C(H00B,H00C,H00D), C00G(H00H,H00I,H00J), C00H(H00K,H00L,H00M), C00I(H00N,
 H00O,H00P), C00J(H00Q,H00R,H00S), C00K(H00T,H00U,H00V)
;
_shelx_res_checksum              33355
_olex2_submission_special_instructions 'No special instructions were received'