#------------------------------------------------------------------------------
#$Date: 2023-05-05 02:21:55 +0200 (Fri 05 de May de 2023) $
#$Revision: 283077 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/11/7131120.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_7131120
loop_
_publ_author_name
'Zhang, Han-Yue'
'Xiong, Ren-Gen'
_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         'C H6 P, I'
_chemical_formula_sum            'C H6 I P'
_chemical_formula_weight         175.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-09 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.914(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7369(4)
_cell_length_b                   6.5201(5)
_cell_length_c                   8.0744(7)
_cell_measurement_reflns_used    1460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8450
_cell_measurement_theta_min      2.5010
_cell_volume                     249.35(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1923
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.249
_diffrn_reflns_theta_min         2.523
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.541
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_description       Block
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.130
_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     19
_refine_ls_number_reflns         738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0238
_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/[σ²(Fo²)+(0.0321P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                677
_reflns_number_total             738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06408a2.cif
_cod_data_source_block           P21m
_cod_depositor_comments
'Adding full bibliography for 7131118--7131120.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7131120
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.533
_shelx_estimated_absorpt_t_max   0.561
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
I1 I 0.40293(5) 0.2500 0.19310(3) 0.04029(12) Uani 1 2 d S T P . .
P1 P 1.0191(3) 0.2500 0.80246(14) 0.0402(2) Uani 1 2 d S T P . .
H1A H 1.2169 0.3990 0.8258 0.048 Uiso 1 1 d R U . . .
H1B H 0.8265 0.2500 0.9257 0.048 Uiso 1 2 d R U P . .
C1 C 0.8643(13) 0.2500 0.5996(6) 0.0532(12) Uani 1 2 d S T P . .
H1C H 0.7502 0.3689 0.5846 0.080 Uiso 1 1 d R U . . .
H1D H 1.0103 0.2500 0.5204 0.080 Uiso 1 2 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C1 P1 H1A 113.5 . . ?
C1 P1 H1B 113.6 . . ?
H1A P1 H1B 111.5 . . ?
P1 C1 H1C 109.9 . . ?
P1 C1 H1D 109.0 . . ?
H1C C1 H1D 109.4 . . ?
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
P1 C1 1.784(5) . ?
P1 H1A 1.3609 . ?
P1 H1B 1.3602 . ?
C1 H1C 0.9515 . ?
C1 H1D 0.9494 . ?
