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_8000244
_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'
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_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'
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_cell_angle_beta                 90
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5429
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.141
_diffrn_reflns_theta_min         5.039
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03221
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_description       Block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.66
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_exptl_crystal_size_min          0.29
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_refine_diff_density_min         -3.516
_refine_diff_density_rms         0.363
_refine_ls_extinction_coef       0.00043(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.1345
_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^)+(0.0500P)^2^+181.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3039
_refine_ls_wR_factor_ref         0.3124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                796
_reflns_number_total             1099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz7b00673_si_005.cif
_cod_data_source_block           NMPCB:PEP
_cod_depositor_comments
'Adding full bibliography for 8000243--8000245.cif.'
_cod_original_cell_volume        4961.8(3)
_cod_database_code               8000244
_shelxl_version_number           2013-2
_shelx_res_checksum              86309
_shelx_hkl_checksum              83985