Bismuth-Based Zero-Dimensional Perovskite-like Materials: Effect of Benzylammonium on Dielectric Confinement and Photoconductivity
Pious, Johnpaul K.; Muthu, Chinnadurai; Dani, Selgiya; Saeki, Akinori; Nair, Vijayakumar C.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c00390

data_4003496
_publ_section_title
;
 Bismuth-Based Zero-Dimensional Perovskite-like Materials: Effect of
 Benzylammonium on Dielectric Confinement and Photoconductivity
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c00390
_journal_year                    2020
_chemical_formula_moiety         'Bi2 I9, 3(C7 H10 N), I'
_chemical_formula_sum            'C21 H30 Bi2 I10 N3'
_chemical_formula_weight         2011.44
_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
_cell_angle_alpha                90
_cell_angle_beta                 90.626(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3960(7)
_cell_length_b                   23.110(2)
_cell_length_c                   22.285(2)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      3.15
_cell_volume                     4323.7(6)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42284
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.179
_exptl_absorpt_coefficient_mu    15.284
_exptl_absorpt_correction_T_max  0.5634
_exptl_absorpt_correction_T_min  0.4456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.090
_exptl_crystal_description       needle
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.498
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0049P)^2^+1787.4702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.1931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3706
_reflns_number_total             3801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c00390_si_002.cif
_cod_data_source_block           B1R1
_cod_original_cell_volume        4323.9(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4003496
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.310
_shelx_estimated_absorpt_t_max   0.750
_shelx_res_checksum              63271
_shelx_hkl_checksum              12051