Enantiomorphic Perovskite Ferroelectrics with Circularly Polarized Luminescence.
Gao, Ji-Xing; Zhang, Wan-Ying; Wu, Zheng-Guang; Zheng, You-Xuan; Fu, Da-Wei; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b13291

data_4134269
_publ_section_title
;
 Enantiomorphic Perovskite Ferroelectrics with Circularly Polarized
 Luminescence.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13291
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'Br3 Mn, C4 H9 F N'
_chemical_formula_sum            'C4 H9 Br3 F Mn N'
_chemical_formula_weight         384.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.64
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8540(11)
_cell_length_b                   6.7448(9)
_cell_length_c                   9.7912(14)
_cell_measurement_reflns_used    1560
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.9010
_cell_measurement_theta_min      3.7600
_cell_volume                     475.15(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2034
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.232
_diffrn_reflns_theta_max         25.232
_diffrn_reflns_theta_min         2.831
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    13.950
_exptl_absorpt_correction_T_max  0.075
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.689
_exptl_crystal_description       Prism
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.271
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(4)
_refine_ls_extinction_coef       0.0077(15)
_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   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+3.4896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                1091
_reflns_number_total             1560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13291_si_004.cif
_cod_data_source_block           P21
_cod_original_cell_volume        475.13(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4134269
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.158
_shelx_estimated_absorpt_t_max   0.167
_shelx_res_checksum              87289
_shelx_hkl_checksum              6840