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_4003869
_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_sum            'C4 Br8 N8 Pb2'
_chemical_formula_weight         1213.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80246
_diffrn_reflns_av_R_equivalents  0.1369
_diffrn_reflns_av_unetI/netI     0.1319
_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            24310
_diffrn_reflns_theta_full        30.87
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    32.973
_exptl_absorpt_correction_T_max  0.06
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.1695
_exptl_crystal_description       'prism '
_exptl_crystal_F_000             1048
_refine_diff_density_max         20.87
_refine_diff_density_min         -8.37
_refine_ls_extinction_coef       4100(600)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.77
_refine_ls_goodness_of_fit_ref   2.50
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     140
_refine_ls_number_reflns         5529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.1620
_refine_ls_shift/su_max          0.0460
_refine_ls_shift/su_mean         0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.3524
_refine_ls_wR_factor_ref         0.3545
_reflns_number_gt                4446
_reflns_number_total             5529
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm1c00382_si_002.cif
_cod_data_source_block           FAPbBr
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4003869