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_7705069
_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         'C31 H19 Bi2 Cl4 N5 O4, 0.5(C2 H3 N)'
_chemical_formula_sum            'C32 H20.5 Bi2 Cl4 N5.5 O4'
_chemical_formula_weight         1105.80
_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-2018/1
_audit_update_record
;
2018-05-03 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                102.725(2)
_cell_angle_beta                 90.442(2)
_cell_angle_gamma                110.737(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7898(6)
_cell_length_b                   13.7846(9)
_cell_length_c                   27.4465(18)
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.29
_cell_volume                     3363.9(4)
_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, TWINABS V2012/1 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v817 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2018-1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.965
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_number            16348
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.431
_diffrn_reflns_theta_min         1.948
_exptl_absorpt_coefficient_mu    10.813
_exptl_absorpt_correction_T_max  0.152465
_exptl_absorpt_correction_T_min  0.081178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2014/2 (Bruker, 2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2068
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.056
_refine_diff_density_max         3.139
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         16348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13303
_reflns_number_total             16348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02360d2.cif
_cod_data_source_block           twin4_a_sq
_cod_depositor_comments
;
Adding full bibliography for 7705069--7705071.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H41 Bi4 Cl8 N11 O8'
_cod_original_formula_weight         2211.60
_cod_original_formula_moiety         '2(C31 H19 Bi2 Cl4 N5 O4), C2 H3 N'
_cod_original_formula_units_Z            2
_cod_database_code               7705069
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.196
_shelx_estimated_absorpt_t_max   0.583
_shelx_res_checksum              87236
_shelx_fab_checksum              11689