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_7242662
_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            'C20 H30 Bi Br4 N3 O2'
_chemical_formula_weight         873.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 94.446(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7831(7)
_cell_length_b                   10.2718(5)
_cell_length_c                   15.2355(7)
_cell_measurement_reflns_used    8627
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4890
_cell_measurement_theta_min      2.2640
_cell_volume                     2618.6(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_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            25174
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    12.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27592
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.00017(5)
_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   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0250P)^2^+3.6995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4008
_reflns_number_total             4624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00362c2.cif
_cod_data_source_block           x_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242660--7242662.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242662
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.113
_shelx_estimated_absorpt_t_max   0.206
_shelx_res_checksum              55119
_shelx_hkl_checksum              6005