# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pba2
_database_code_depnum_ccdc_archive 'CCDC 2031849'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2020-09-12 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_H-M_alt        'P b a 2'
_space_group_name_Hall           'P 2 -2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   12.5156(8)
_cell_length_b                   12.5460(8)
_cell_length_c                   6.3490(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     996.92(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2734
_cell_measurement_theta_min      3.2260
_cell_measurement_theta_max      30.0630

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.654
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    11.927
_shelx_estimated_absorpt_T_min   0.413
_shelx_estimated_absorpt_T_max   0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_T_max  0.385
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4739
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.299
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1641
_reflns_number_gt                1462
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.001

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²+217.2772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1641
_refine_ls_number_parameters     56
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.1021
_refine_ls_wR_factor_ref         0.2563
_refine_ls_wR_factor_gt          0.2525
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Sn1 Sn 0.2595(3) 0.7640(3) 1.0205(11) 0.0432(11) Uani 1 1 d . . . . .
I1 I 0.2036(3) 1.0056(3) 1.0180(12) 0.0556(10) Uani 1 1 d . . . . .
I2 I 0.4934(3) 0.7973(3) 1.0167(13) 0.0574(11) Uani 1 1 d . . . . .
I3 I 0.2614(4) 0.7679(4) 0.5233(11) 0.0785(17) Uani 1 1 d . . . . .
P1 P 0.5543(13) 0.9652(17) 0.519(7) 0.058(6) Uani 0.5 1 d D U P . .
H1A H 0.6096 0.9816 0.7004 0.087 Uiso 0.5 1 d R U P . .
H1B H 0.6149 0.9880 0.3464 0.087 Uiso 0.5 1 d R U P . .
H1C H 0.5138 0.8647 0.5092 0.087 Uiso 0.5 1 d R U P . .
P2 P 0.477(3) 0.5601(15) 0.501(11) 0.103(12) Uani 0.5 1 d D U P . .
H2A H 0.3796 0.5679 0.5925 0.154 Uiso 0.5 1 d R U P . .
H2B H 0.4751 0.5929 0.2965 0.154 Uiso 0.5 1 d R U P . .
H2C H 0.5531 0.6133 0.6131 0.154 Uiso 0.5 1 d R U P . .
C1 C 0.5543(13) 0.9652(17) 0.519(7) 0.058(6) Uani 0.5 1 d . . P . .
H1D H 0.6095 0.9815 0.7007 0.087 Uiso 0.5 1 d R U P . .
H1E H 0.6147 0.9879 0.3468 0.087 Uiso 0.5 1 d R U P . .
H1F H 0.5137 0.8646 0.5096 0.087 Uiso 0.5 1 d R U P . .
C2 C 0.477(3) 0.5601(15) 0.501(11) 0.103(12) Uani 0.5 1 d . . P . .
H2D H 0.3796 0.5679 0.5925 0.154 Uiso 0.5 1 d R U P . .
H2E H 0.4751 0.5929 0.2965 0.154 Uiso 0.5 1 d R U P . .
H2F H 0.5531 0.6133 0.6131 0.154 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sn1 I2 2.957(5) . ?
Sn1 I1 3.112(5) . ?
Sn1 I3 3.157(10) . ?
Sn1 I3 3.193(10) 1_556 ?
I3 Sn1 3.193(10) 1_554 ?
P1 P1 1.62(2) 2_675 ?
P1 C1 1.62(2) 2_675 ?
P2 P2 1.61(3) 2_665 ?
P2 C2 1.61(3) 2_665 ?

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
I2 Sn1 I1 94.85(13) . . ?
I2 Sn1 I3 89.0(3) . . ?
I1 Sn1 I3 88.9(3) . . ?
I2 Sn1 I3 89.9(3) . 1_556 ?
I1 Sn1 I3 89.5(2) . 1_556 ?
I3 Sn1 I3 178.03(19) . 1_556 ?
Sn1 I3 Sn1 178.03(19) . 1_554 ?
P1 P1 C1 0.0(6) 2_675 2_675 ?
P2 P2 C2 0.000(3) 2_665 2_665 ?


_refine_diff_density_max         5.261
_refine_diff_density_min         -3.701
_refine_diff_density_rms         0.572



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P43m
_database_code_depnum_ccdc_archive 'CCDC 2031850'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2020-09-12 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C H6 I3 P Sn'
_chemical_formula_sum            'C H6 I3 P Sn'
_chemical_formula_weight         548.44

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           215
_space_group_name_H-M_alt        'P -4 3 m'
_space_group_name_Hall           'P -4 2 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'

_cell_length_a                   6.3464(2)
_cell_length_b                   6.3464(2)
_cell_length_c                   6.3464(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     255.61(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    313(2)
_cell_measurement_reflns_used    286
_cell_measurement_theta_min      3.2290
_cell_measurement_theta_max      30.1920

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.563
_exptl_crystal_F_000             236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    11.629
_shelx_estimated_absorpt_T_min   0.421
_shelx_estimated_absorpt_T_max   0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_T_max  0.394
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      313(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            433
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         3.210
_diffrn_reflns_theta_max         27.059
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             132
_reflns_number_gt                115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.612
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+1.6780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -2(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         132
_refine_ls_number_parameters     12
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.005

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
C1 C 0.10(3) 0.18(3) 0.10(3) 0.16(5) Uani 0.1253 2 d DS TU P . .
Sn1 Sn 0.5000 0.5000 0.5000 0.0433(8) Uani 1 24 d S T P . .
I1 I 0.5000 0.0000 0.5000 0.0889(9) Uani 1 8 d S T P . .
P1 P 0.0000 0.0000 0.0000 0.31(2) Uani 1 24 d DS TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C1 0.7(5) 9 ?
C1 C1 0.7(5) 5 ?
C1 P1 1.44(3) . ?
C1 C1 1.8(5) 3 ?
Sn1 I1 3.17320(10) 9_655 ?
Sn1 I1 3.17320(10) . ?
Sn1 I1 3.17320(10) 1_565 ?
Sn1 I1 3.17320(10) 5 ?
Sn1 I1 3.17320(10) 5_556 ?
Sn1 I1 3.17320(10) 9 ?
I1 Sn1 3.17320(10) 1_545 ?
P1 C1 1.44(3) 9 ?
P1 C1 1.44(3) 5 ?
P1 C1 1.44(3) 12 ?
P1 C1 1.44(3) 10 ?
P1 C1 1.44(3) 4 ?
P1 C1 1.44(3) 2 ?
P1 C1 1.44(3) 6 ?
P1 C1 1.44(3) 8 ?
P1 C1 1.44(3) 3 ?
P1 C1 1.44(3) 11 ?
P1 C1 1.44(3) 7 ?

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 C1 C1 60.00(5) 9 5 ?
C1 C1 P1 76(10) 9 . ?
C1 C1 P1 76(10) 5 . ?
C1 C1 C1 120.048(7) 9 3 ?
C1 C1 C1 119.95(3) 5 3 ?
P1 C1 C1 51(10) . 3 ?
I1 Sn1 I1 90.0 9_655 . ?
I1 Sn1 I1 90.0 9_655 1_565 ?
I1 Sn1 I1 180.0 . 1_565 ?
I1 Sn1 I1 90.0 9_655 5 ?
I1 Sn1 I1 90.0 . 5 ?
I1 Sn1 I1 90.0 1_565 5 ?
I1 Sn1 I1 90.0 9_655 5_556 ?
I1 Sn1 I1 90.0 . 5_556 ?
I1 Sn1 I1 90.0 1_565 5_556 ?
I1 Sn1 I1 180.0 5 5_556 ?
I1 Sn1 I1 180.0 9_655 9 ?
I1 Sn1 I1 90.0 . 9 ?
I1 Sn1 I1 90.0 1_565 9 ?
I1 Sn1 I1 90.0 5 9 ?
I1 Sn1 I1 90.0 5_556 9 ?
Sn1 I1 Sn1 180.0 1_545 . ?
C1 P1 C1 28(10) 9 5 ?
C1 P1 C1 127(10) 9 12 ?
C1 P1 C1 101(6) 5 12 ?
C1 P1 C1 127(10) 9 10 ?
C1 P1 C1 120(3) 5 10 ?
C1 P1 C1 78(10) 12 10 ?
C1 P1 C1 101(6) 9 4 ?
C1 P1 C1 120(3) 5 4 ?
C1 P1 C1 101(6) 12 4 ?
C1 P1 C1 120(3) 10 4 ?
C1 P1 C1 120(3) 9 2 ?
C1 P1 C1 101(6) 5 2 ?
C1 P1 C1 28(10) 12 2 ?
C1 P1 C1 101(6) 10 2 ?
C1 P1 C1 78(10) 4 2 ?
C1 P1 C1 101(6) 9 6 ?
C1 P1 C1 127(10) 5 6 ?
C1 P1 C1 120(3) 12 6 ?
C1 P1 C1 101(6) 10 6 ?
C1 P1 C1 28(10) 4 6 ?
C1 P1 C1 101(6) 2 6 ?
C1 P1 C1 120(3) 9 8 ?
C1 P1 C1 127(10) 5 8 ?
C1 P1 C1 101(6) 12 8 ?
C1 P1 C1 28(10) 10 8 ?
C1 P1 C1 101(6) 4 8 ?
C1 P1 C1 120(3) 2 8 ?
C1 P1 C1 78(10) 6 8 ?
C1 P1 C1 101(6) 9 3 ?
C1 P1 C1 101(6) 5 3 ?
C1 P1 C1 101(6) 12 3 ?
C1 P1 C1 28(10) 10 3 ?
C1 P1 C1 127(10) 4 3 ?
C1 P1 C1 127(10) 2 3 ?
C1 P1 C1 101(6) 6 3 ?
C1 P1 C1 28(10) 8 3 ?
C1 P1 C1 78(10) 9 11 ?
C1 P1 C1 101(6) 5 11 ?
C1 P1 C1 127(10) 12 11 ?
C1 P1 C1 127(10) 10 11 ?
C1 P1 C1 28(10) 4 11 ?
C1 P1 C1 101(6) 2 11 ?
C1 P1 C1 28(10) 6 11 ?
C1 P1 C1 101(6) 8 11 ?
C1 P1 C1 120(3) 3 11 ?
C1 P1 C1 101(6) 9 7 ?
C1 P1 C1 78(10) 5 7 ?
C1 P1 C1 28(10) 12 7 ?
C1 P1 C1 101(6) 10 7 ?
C1 P1 C1 101(6) 4 7 ?
C1 P1 C1 28(10) 2 7 ?
C1 P1 C1 127(10) 6 7 ?
C1 P1 C1 127(10) 8 7 ?
C1 P1 C1 120(3) 3 7 ?
C1 P1 C1 120(3) 11 7 ?
C1 P1 C1 28(10) 9 . ?
C1 P1 C1 28(10) 5 . ?
C1 P1 C1 120(3) 12 . ?
C1 P1 C1 101(6) 10 . ?
C1 P1 C1 127(10) 4 . ?
C1 P1 C1 127(10) 2 . ?
C1 P1 C1 120(3) 6 . ?
C1 P1 C1 101(6) 8 . ?
C1 P1 C1 78(10) 3 . ?
C1 P1 C1 101(6) 11 . ?
C1 P1 C1 101(6) 7 . ?

_refine_diff_density_max         0.846
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.211

# start Validation Reply Form

_vrf_PLAT111_P43m                
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: The crystal is a twin and the space group has a false symmetry 
operation owing to the highly disordered  anions and cations at the current 
temperature.  

;

_vrf_PLAT112_P43m                
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         4        100 %Fit 
RESPONSE: The crystal is a twin and the space group has a false symmetry 
operation owing to the highly disordered  anions and cations at the current 
temperature.  
;

_vrf_PLAT113_P43m                
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      Pm-3m Check 
RESPONSE: The crystal is a twin and the space group has a false symmetry 
operation owing to the highly disordered  anions and cations at the current 
temperature.  The structure could not be refined in Pm-3m. 
;

# end Validation Reply Form



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P21m
_database_code_depnum_ccdc_archive 'CCDC 2036182'
loop_
_audit_author_name
_audit_author_address
'Ji-Xing Gao'
;Shoutheast University
China
;
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C H6 P, I'
_chemical_formula_sum            'C H6 I P'
_chemical_formula_weight         175.93

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   4.7369(4)
_cell_length_b                   6.5201(5)
_cell_length_c                   8.0744(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.914(8)
_cell_angle_gamma                90
_cell_volume                     249.35(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1460
_cell_measurement_theta_min      2.5010
_cell_measurement_theta_max      29.8450

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_F_000             160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.541
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_process_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            1923
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         30.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             738
_reflns_number_gt                677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         738
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         1.151
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.130



