Synthesis, structural characterization, and luminescence properties of heteroleptic bismuth-organic compounds
Adcock, Alyssa K.; Marwitz, Alexander C.; Sanz, Lulio A.; Lee Ayscue, R.; Bertke, Jeffery A.; Knope, Karah E.; CrystEngComm 23 (2021) 8183–8197; doi:10.1039/D1CE01242H

data_7243808
_publ_section_title
;
 Synthesis, structural characterization, and luminescence properties of
 heteroleptic bismuth-organic compounds
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8183
_journal_page_last               8197
_journal_paper_doi               10.1039/D1CE01242H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C23 H15 Bi Br2 F3 N3 O2 S'
_chemical_formula_sum            'C23 H15 Bi Br2 F3 N3 O2 S'
_chemical_formula_weight         823.24
_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_method           SHELXL-2018/3
_audit_update_record
;
2019-04-30 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.2542(14)
_cell_length_b                   8.7876(4)
_cell_length_c                   18.6371(8)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.41
_cell_volume                     4927.3(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4 (Bruker, 2014) 
;
_computing_molecular_graphics    'ShelXle (Sheldrick, 2011)'
_computing_publication_material  'enCIFer V1.6.1. (IUCr, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37438
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         2.415
_exptl_absorpt_coefficient_mu    10.535
_exptl_absorpt_correction_T_max  0.6162
_exptl_absorpt_correction_T_min  0.2786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick needles'
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.673
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0185
_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^)+(0.0173P)^2^+7.0542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4594
_reflns_number_total             5047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01242h2.cif
_cod_data_source_block           c2onc_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7243803--7243808.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7243808
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.213
_shelx_estimated_absorpt_t_max   0.513
_shelx_res_checksum              11480
_shelx_hkl_checksum              84852