Synthesis and photoluminescence of three bismuth(III)-organic compounds bearing heterocyclic N-donor ligands.
Adcock, Alyssa K.; Ayscue, 3rd, R Lee; Breuer, Leticia M.; Verwiel, Chloe P.; Marwitz, Alexander C.; Bertke, Jeffery A.; Vallet, Valérie; Réal, Florent; Knope, Karah E.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11756–11771; doi:10.1039/d0dt02360d

data_7705071
_publ_section_title
;
 Synthesis and photoluminescence of three bismuth(III)-organic compounds
 bearing heterocyclic N-donor ligands.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11756
_journal_page_last               11771
_journal_paper_doi               10.1039/d0dt02360d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H22 Bi2 Cl6 N6'
_chemical_formula_sum            'C30 H22 Bi2 Cl6 N6'
_chemical_formula_weight         1097.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-03 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.0880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7368(6)
_cell_length_b                   9.4838(4)
_cell_length_c                   13.6313(6)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.68
_cell_measurement_theta_min      5.264
_cell_volume                     1610.06(12)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v817 (Hubschle, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.354
_diffrn_reflns_theta_min         1.990
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    11.446
_exptl_absorpt_correction_T_max  0.2181
_exptl_absorpt_correction_T_min  0.0252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick needles'
_exptl_crystal_F_000             1024
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.621
_exptl_crystal_size_mid          0.493
_exptl_crystal_size_min          0.295
_refine_diff_density_max         0.970
_refine_diff_density_min         -2.502
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0250P)^2^+3.3372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3708
_reflns_number_total             4017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02360d2.cif
_cod_data_source_block           p21onn
_cod_depositor_comments
'Adding full bibliography for 7705069--7705071.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705071
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.053
_shelx_estimated_absorpt_t_max   0.133
_shelx_res_checksum              73590