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_4003870
_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         'Br4 Pb, 2(C H5 N2)'
_chemical_formula_sum            'C2 H10 Br4 N4 Pb'
_chemical_formula_weight         616.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.4752(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1313(9)
_cell_length_b                   7.9763(6)
_cell_length_c                   11.7972(8)
_cell_measurement_reflns_used    6240
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      32.55
_cell_measurement_theta_min      2.99
_cell_volume                     1235.22(15)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26486
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.644
_diffrn_reflns_theta_min         3.083
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    26.556
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.318
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.598
_refine_diff_density_min         -2.138
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+2.7434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3475
_reflns_number_total             4490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c00382_si_003.cif
_cod_data_source_block           FA2PbBr4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003870
_shelx_estimated_absorpt_t_min   0.081
_shelx_estimated_absorpt_t_max   0.836
_shelxl_version_number           2013-4
_shelx_res_checksum              89767
_shelx_hkl_checksum              2928