#------------------------------------------------------------------------------
#$Date: 2022-10-01 00:52:20 +0300 (Sat, 01 Oct 2022) $
#$Revision: 278278 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/07/7130786.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130786
loop_
_publ_author_name
'Li, Chengmin'
'Juarez-Perez, Emilio J.'
'Mayoral, Alvaro'
_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         'Br0.625 Pb0.25, 0.125(N)'
_chemical_formula_sum            'Br0.62 N0.12 Pb0.25'
_chemical_formula_weight         103.49
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.25505/fiz.icsd.cc2chhx9
_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            32
_cell_length_a                   8.400
_cell_length_b                   8.400
_cell_length_c                   14.500
_cell_measurement_radiation      electron
_cell_measurement_reflns_used    3904
_cell_measurement_temperature    293
_cell_measurement_theta_max      1.120
_cell_measurement_theta_min      0.121
_cell_volume                     1023.120
_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 0.908
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'JEOL JEM-F200'
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.3020
_diffrn_reflns_av_unetI/netI     0.2131
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3904
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_theta_max         1.120
_diffrn_reflns_theta_min         0.121
_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    5.375
_exptl_crystal_description       block
_exptl_crystal_F_000             251
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       24252(75)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.806
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.806
_refine_ls_R_factor_all          0.2340
_refine_ls_R_factor_gt           0.2093
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5218
_refine_ls_wR_factor_ref         0.5346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                393
_reflns_number_total             510
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04124c2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        1023.1
_cod_database_code               7130786
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'-y, -x, -z+1/2'
'y, x, -z+1/2'
'y, -x, z'
'-y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'y, x, z-1/2'
'-y, -x, z-1/2'
'-y, x, -z'
'y, -x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb2 Pb 0.6658(3) 0.1658(3) 0.500000 0.0394(18) Uani 1 4 d S T P . .
Br Br 1.000000 0.000000 0.500000 0.026(2) Uani 1 8 d S T P . .
N7 N 0.500000 0.500000 0.750000 0.024(8) Uani 1 8 d S T P . .
Br1 Br 0.8454(4) 0.3454(4) 0.6362(6) 0.0304(18) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Pb2 Br1 85.5(3) . 18_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb2 Br1 2.907(7) . ?
Pb2 Br1 2.907(7) 18_556 ?
