A semiconductive copper iodobismuthate hybrid: Structure, optical property and photocurrent response
Li, Jun; Liu, Ming-Hui; Shen, Hong-Yao; Liu, Meng-Zhen; Wu, Jin-Ting; Zhang, Bo; Dalton Transactions  (2023) –; doi:10.1039/D2DT03998B

data_7712197
_publ_section_title
;
 A semiconductive copper iodobismuthate hybrid: Structure, optical
 property and photocurrent response
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03998B
_journal_year                    2023
_chemical_formula_sum            'C16 H36 Bi2 Cu2 I12 N4'
_chemical_formula_weight         2352.33
_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-2014/7
_audit_update_record
;
2023-01-14 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.638(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.132(3)
_cell_length_b                   9.2296(9)
_cell_length_c                   16.8237(15)
_cell_measurement_reflns_used    3886
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3075
_cell_measurement_theta_min      2.323
_cell_volume                     4353.9(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9841
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.323
_exptl_absorpt_coefficient_mu    17.548
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    3.589
_exptl_crystal_description       sheet
_exptl_crystal_F_000             4080
_refine_diff_density_max         4.960
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.450
_refine_ls_extinction_coef       0.00091(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0611
_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^)+(0.1019P)^2^+79.4173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2843
_reflns_number_total             3801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03998b2.cif
_cod_data_source_block           B
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7712197
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              30607