Insertion of CO<sub>2</sub> and CS<sub>2</sub> into Bi-N bonds enables catalyzed CH-activation and light-induced bismuthinidene transfer.
Oberdorf, Kai; Hanft, Anna; Xie, Xiulan; Bickelhaupt, F. Matthias; Poater, Jordi; Lichtenberg, Crispin; Chemical science 14 (2023) 5214–5219; doi:10.1039/d3sc01635h

data_1568978
_publ_section_title
;
 Insertion of CO<sub>2</sub> and CS<sub>2</sub> into Bi-N bonds enables
 catalyzed CH-activation and light-induced bismuthinidene transfer.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              5214
_journal_page_last               5219
_journal_paper_doi               10.1039/d3sc01635h
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C52 H50 Bi3 F9 N4 O17 S3'
_chemical_formula_sum            'C52 H50 Bi3 F9 N4 O17 S3'
_chemical_formula_weight         1897.08
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   25.813(10)
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_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon 100)'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
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_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_description       needle
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 4413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(3)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         10980
_refine_ls_number_restraints     978
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0293P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0552
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                10288
_reflns_number_total             10980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01635h2.cif
_cod_data_source_block           2-H
_cod_depositor_comments
'Adding full bibliography for 1568978--1568980.cif.'
_cod_original_cell_volume        6229(3)
_cod_database_code               1568978
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.185
_shelx_estimated_absorpt_t_max   0.620
_shelx_res_checksum              98173