FA2PbBr4: Synthesis, Structure, and Unusual Optical Properties of Two Polymorphs of Formamidinium-Based Layered (110) Hybrid Perovskite
Fateev, Sergey A.; Petrov, Andrey A.; Marchenko, Ekaterina I.; Zubavichus, Yan V.; Khrustalev, Victor N.; Petrov, Andrey V.; Aksenov, Sergey M.; Goodilin, Eugene A.; Tarasov, Alexey B.; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c00382

data_4003868
_publ_section_title
;
 FA2PbBr4: Synthesis, Structure, and Unusual Optical Properties of Two
 Polymorphs of Formamidinium-Based Layered (110) Hybrid Perovskite
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c00382
_journal_year                    2021
_chemical_formula_moiety         'Br8 Pb2, 4(C H5 N2)'
_chemical_formula_sum            'C4 H20 Br8 N8 Pb2'
_chemical_formula_weight         1233.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                65.92(3)
_cell_angle_beta                 73.01(3)
_cell_angle_gamma                83.76(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5642(17)
_cell_length_b                   11.884(2)
_cell_length_c                   14.312(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      3.2
_cell_volume                     1271.7(6)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.022
_diffrn_measured_fraction_theta_max 1.021
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80246
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_Laue_measured_fraction_full 1.022
_diffrn_reflns_Laue_measured_fraction_max 1.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23009
_diffrn_reflns_point_group_measured_fraction_full 1.022
_diffrn_reflns_point_group_measured_fraction_max 1.021
_diffrn_reflns_theta_full        28.782
_diffrn_reflns_theta_max         30.872
_diffrn_reflns_theta_min         3.162
_exptl_absorpt_coefficient_mu    32.519
_exptl_absorpt_correction_T_max  0.060
_exptl_absorpt_correction_T_min  0.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.222
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         6.464
_refine_diff_density_min         -4.798
_refine_diff_density_rms         0.649
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         5242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.1115
_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^)+(0.01P)^2^+200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4435
_reflns_number_total             5242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c00382_si_004.cif
_cod_data_source_block           FAPbBr
_cod_database_code               4003868
_shelx_estimated_absorpt_t_min   0.138
_shelx_estimated_absorpt_t_max   0.138
_shelxl_version_number           2013-4
_shelx_res_checksum              12278
_shelx_hkl_checksum              13438