2,2′-Bipyridyl-1,1′-dioxide based bismuth(iii) bromide hybrids: studies on crystal structure and luminescence
Jin, Jian-Ce; Lin, Yang-Peng; Lin, Li-Fang; Xiao, Cao; Song, Ying; Shen, Nan-Nan; Gong, Liao-Kuo; Zhang, Zhi-Zhuan; Du, Ke-Zhao; Huang, Xiao-Ying; CrystEngComm 23 (2021) 3744–3752; doi:10.1039/D1CE00362C

data_7242661
_publ_section_title
;
 2,2&#x2032;-Bipyridyl-1,1&#x2032;-dioxide based bismuth(iii) bromide
 hybrids: studies on crystal structure and luminescence
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3744
_journal_page_last               3752
_journal_paper_doi               10.1039/D1CE00362C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C21 H17.5 Bi2 Br6 N4.5 O4'
_chemical_formula_weight         1294.31
_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
;
2021-01-07 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.702(3)
_cell_length_b                   13.373(3)
_cell_length_c                   27.508(6)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.83
_cell_volume                     6069(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22722
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.746
_diffrn_reflns_theta_min         2.582
_exptl_absorpt_coefficient_mu    19.519
_exptl_absorpt_correction_T_max  0.008
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.833
_exptl_crystal_description       block
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.758
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       0.000149(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5783
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0350P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5189
_reflns_number_total             5783
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00362c2.cif
_cod_data_source_block           ck
_cod_depositor_comments
'Adding full bibliography for 7242660--7242662.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21 H17.50 Bi2 Br6 N4.50 O4'
_cod_database_code               7242661
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.056
_shelx_estimated_absorpt_t_max   0.085
_shelx_res_checksum              7242
_shelx_hkl_checksum              96654