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_7243805
_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         'C31 H19 Bi Br F6 N3 O4 S2'
_chemical_formula_sum            'C31 H19 Bi Br F6 N3 O4 S2'
_chemical_formula_weight         964.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                91.545(2)
_cell_angle_beta                 92.281(2)
_cell_angle_gamma                109.003(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2659(6)
_cell_length_b                   10.8192(6)
_cell_length_c                   14.9442(8)
_cell_measurement_reflns_used    9648
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.38
_cell_volume                     1566.73(15)
_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      101(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  0.0311
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48006
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         1.993
_exptl_absorpt_coefficient_mu    7.114
_exptl_absorpt_correction_T_max  0.7942
_exptl_absorpt_correction_T_min  0.3212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             924
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+1.9603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0334
_refine_ls_wR_factor_ref         0.0338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6196
_reflns_number_total             6436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01242h2.cif
_cod_data_source_block           pbar1
_cod_depositor_comments
'Adding full bibliography for 7243803--7243808.cif.'
_cod_database_code               7243805
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.286
_shelx_estimated_absorpt_t_max   0.726
_shelx_res_checksum              46067
_shelx_hkl_checksum              54041