Bandgap Narrowing of Lead-Free Perovskite-Type Hybrids for Visible-Light-Absorbing Ferroelectric Semiconductors.
Ji, Chengmin; Sun, Zhihua; Zeb, Aurang; Liu, Sijie; Zhang, Jing; Hong, Maochun; Luo, Junhua; The journal of physical chemistry letters 8 (2017) 2012–2018; doi:10.1021/acs.jpclett.7b00673

data_8000246
_publ_section_title
;
 Bandgap Narrowing of Lead-Free Perovskite-Type Hybrids for
 Visible-Light-Absorbing Ferroelectric Semiconductors.
;
_journal_issue                   9
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              2012
_journal_page_last               2018
_journal_paper_doi               10.1021/acs.jpclett.7b00673
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C15 H36 Br3 Cl6 N3 Sb2'
_chemical_formula_weight         954.40
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.2807(7)
_cell_length_b                   15.2807(7)
_cell_length_c                   23.3345(11)
_cell_measurement_reflns_used    3921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0060
_cell_measurement_theta_min      3.7190
_cell_volume                     4718.6(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas '
_diffrn_measurement_method       '\w scans'
_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  0.0690
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5238
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.982
_diffrn_reflns_theta_min         3.540
_exptl_absorpt_coefficient_mu    6.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12741
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       Block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.413
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.321
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1539
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+192.8292P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.1976
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1492
_reflns_number_total             1539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz7b00673_si_004.cif
_cod_data_source_block           NMPCB:100k
_cod_original_cell_volume        4718.6(5)
_cod_database_code               8000246
_shelxl_version_number           2013-2
_shelx_res_checksum              66694
_shelx_hkl_checksum              74574