Atomic understanding of Formamidinium Hybrid Halide Perovskite, FAPbBr3
Li, Chengmin; Juarez-Perez, Emilio J.; Mayoral, Alvaro; Chemical Communications  (2022) –; doi:10.1039/D2CC04124C

data_7130785
_publ_section_title
;
 Atomic understanding of Formamidinium Hybrid Halide Perovskite, FAPbBr3
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04124C
_journal_year                    2022
_chemical_formula_moiety         'Br3 Pb1, 2(C0.5 N1)'
_chemical_formula_sum            'C Br3 N2 Pb'
_chemical_formula_weight         486.94
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2chhw8
_audit_creation_date             2022-07-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-12 deposited with the CCDC.	2022-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.9968(7)
_cell_length_b                   5.9968(7)
_cell_length_c                   5.9968(7)
_cell_measurement_reflns_used    1738
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.105
_cell_measurement_theta_min      0.120
_cell_volume                     215.65(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'JEOL JEM-F200'
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.1967
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1738
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_theta_max         1.105
_diffrn_reflns_theta_min         0.120
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.749
_exptl_crystal_description       block
_exptl_crystal_F_000             41
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       815(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.595
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.595
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.1601
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3246
_refine_ls_wR_factor_ref         0.3266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                113
_reflns_number_total             115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04124c2.cif
_cod_data_source_block           1
_cod_original_cell_volume        215.65(8)
_cod_database_code               7130785
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Sof: C1(0.02083) N1(0.04167)
;
_shelx_res_checksum              97469
_shelx_hkl_checksum              55556
_olex2_submission_special_instructions 'No special instructions were received'