Three-dimensional narrow-bandgap perovskite semiconductor ferroelectric methylphosphonium tin triiodide for potential photovoltaic application.
Zhang, Han-Yue; Xiong, Ren-Gen; Chemical communications (Cambridge, England) 59 (2023) 920–923; doi:10.1039/d2cc06408a

data_7131118
_publ_section_title
;
 Three-dimensional narrow-bandgap perovskite semiconductor ferroelectric
 methylphosphonium tin triiodide for potential photovoltaic application.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              920
_journal_page_last               923
_journal_paper_doi               10.1039/d2cc06408a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'I3 Sn, 1.5(C0.50 H3 P0.50)'
_chemical_formula_sum            'C H6 I3 P Sn'
_chemical_formula_weight         548.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_Hall           'P 2 -2ab'
_space_group_name_H-M_alt        'P b a 2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-12 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5156(8)
_cell_length_b                   12.5460(8)
_cell_length_c                   6.3490(4)
_cell_measurement_reflns_used    2734
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.0630
_cell_measurement_theta_min      3.2260
_cell_volume                     996.92(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.299
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    11.927
_exptl_absorpt_correction_T_max  0.385
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.654
_exptl_crystal_description       Block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         5.261
_refine_diff_density_min         -3.701
_refine_diff_density_rms         0.572
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.1021
_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^)+(0.0780P)^2^+217.2772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.2563
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    1.001
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1462
_reflns_number_total             1641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06408a2.cif
_cod_data_source_block           Pba2
_cod_depositor_comments
'Adding full bibliography for 7131118--7131120.cif.'
_cod_database_code               7131118
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.413
_shelx_estimated_absorpt_t_max   0.449
_shelx_res_checksum              88522
_shelx_hkl_checksum              88409