# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_PCC
_audit_block_doi                 10.5517/ccdc.csd.cc2dzjc9
_database_code_depnum_ccdc_archive 'CCDC 2233871'
loop_
_audit_author_name
_audit_author_address
'Shubhankar Barman'
;INDIAN ASSOCIATION FOR THE CULTIVATION OF SCIENCE
India
;
_audit_update_record             
;
2022-12-31 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-12-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H18 P1), Cd1 Cl4'
_chemical_formula_sum            'C38 H36 Cd Cl4 P2'
_chemical_formula_weight         808.81
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-z, x+1/2, -y+1/2'
'y, z, x'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-y+1/2, -z, x+1/2'

_cell_length_a                   15.560(15)
_cell_length_b                   15.560(15)
_cell_length_c                   15.560(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3767(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23340
_cell_measurement_temperature    163.15
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41861
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.449
_diffrn_reflns_theta_min         3.207
_diffrn_ambient_temperature      163.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2274
_reflns_number_total             2329
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+0.4535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0593
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.02(3)
 -0.02(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Riding coordinates:
 C7(H7), C4(H4), C3(H3), C5(H5), C14(H14), C9(H9), C13(H13), C10(H10),
 C11(H11), C12(H12)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
P1 P 0.74281(5) 0.25719(5) 0.75719(5) 0.0406(3) Uani 1 3 d S T P . .
C2 C 0.7298(3) 0.3851(2) 0.6350(3) 0.0613(10) Uani 1 1 d . . . . .
H2 H 0.715730 0.422455 0.681203 0.074 Uiso 1 1 calc R U . . .
C1 C 0.7441(2) 0.2980(2) 0.6501(2) 0.0441(7) Uani 1 1 d . . . . .
C7 C 0.6760(2) 0.3240(2) 0.8240(2) 0.0559(15) Uani 1 3 d S T P . .
H7 H 0.698704 0.382970 0.823890 0.067 Uiso 1 1 d R U . . .
C6 C 0.7644(3) 0.2456(3) 0.5815(2) 0.0584(10) Uani 1 1 d . . . . .
H6 H 0.773198 0.185872 0.590496 0.070 Uiso 1 1 calc R U . . .
C4 C 0.7581(4) 0.3643(3) 0.4863(3) 0.0729(12) Uani 1 1 d . . . . .
H4 H 0.763722 0.386978 0.429757 0.088 Uiso 1 1 d R U . . .
C3 C 0.7363(4) 0.4168(3) 0.5523(3) 0.0773(13) Uani 1 1 d . . . . .
H3 H 0.725455 0.475826 0.541521 0.093 Uiso 1 1 d R U . . .
C5 C 0.7718(3) 0.2793(3) 0.5003(3) 0.0677(11) Uani 1 1 d . . . . .
H5 H 0.786573 0.242797 0.453760 0.081 Uiso 1 1 d R U . . .
P2 P 1.03261(5) 0.46739(5) 0.53261(5) 0.0428(3) Uani 1 3 d S T P . .
C14 C 0.9662(2) 0.5338(2) 0.4662(2) 0.0622(17) Uani 1 3 d S T P . .
H14 H 0.912888 0.503030 0.452460 0.075 Uiso 1 1 d R U . . .
C9 C 0.9204(3) 0.5087(3) 0.6648(3) 0.0646(11) Uani 1 1 d . . . . .
H9 H 0.880957 0.525094 0.621143 0.078 Uiso 1 1 d R U . . .
C8 C 1.0015(2) 0.4801(2) 0.6429(2) 0.0439(7) Uani 1 1 d . . . . .
C13 C 1.0580(2) 0.4575(3) 0.7076(2) 0.0545(9) Uani 1 1 d . . . . .
H13 H 1.114114 0.438275 0.693638 0.065 Uiso 1 1 d R U . . .
C10 C 0.8970(3) 0.5139(4) 0.7502(3) 0.0793(14) Uani 1 1 d . . . . .
H10 H 0.841341 0.534061 0.764889 0.095 Uiso 1 1 d R U . . .
C11 C 0.9523(3) 0.4903(3) 0.8131(3) 0.0683(11) Uani 1 1 d . . . . .
H11 H 0.934818 0.492616 0.871453 0.082 Uiso 1 1 d R U . . .
C12 C 1.0330(3) 0.4631(3) 0.7926(3) 0.0663(11) Uani 1 1 d . . . . .
H12 H 1.072053 0.447692 0.836792 0.080 Uiso 1 1 d R U . . .
Cd1 Cd 0.69071(2) 0.69071(2) 0.69071(2) 0.03981(13) Uani 1 3 d S T P . .
Cl2 Cl 0.65430(6) 0.55831(5) 0.76920(6) 0.0517(2) Uani 1 1 d . . . . .
Cl1 Cl 0.78089(5) 0.78089(5) 0.78089(5) 0.0573(4) Uani 1 3 d S T 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 1.783(4) 6_665 ?
P1 C1 1.783(4) . ?
P1 C1 1.783(4) 11_646 ?
P1 C7 1.801(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.394(5) . ?
C2 C3 1.382(6) . ?
C1 C6 1.379(5) . ?
C7 H7 0.9832 6_665 ?
C7 H7 0.9832 . ?
C7 H7 0.9832 11_646 ?
C6 H6 0.9500 . ?
C6 C5 1.372(6) . ?
C4 H4 0.9519 . ?
C4 C3 1.355(7) . ?
C4 C5 1.358(7) . ?
C3 H3 0.9485 . ?
C5 H5 0.9489 . ?
P2 C14 1.791(6) . ?
P2 C8 1.794(4) 12_664 ?
P2 C8 1.794(4) . ?
P2 C8 1.794(4) 7_566 ?
C14 H14 0.9811 . ?
C14 H14 0.9811 12_664 ?
C14 H14 0.9811 7_566 ?
C9 H9 0.9501 . ?
C9 C8 1.381(5) . ?
C9 C10 1.380(7) . ?
C8 C13 1.382(5) . ?
C13 H13 0.9486 . ?
C13 C12 1.380(6) . ?
C10 H10 0.9485 . ?
C10 C11 1.355(7) . ?
C11 H11 0.9479 . ?
C11 C12 1.363(6) . ?
C12 H12 0.9489 . ?
Cd1 Cl2 2.461(3) 5 ?
Cd1 Cl2 2.461(3) . ?
Cd1 Cl2 2.461(3) 9 ?
Cd1 Cl1 2.431(3) . ?

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 C1 109.02(12) 6_665 11_646 ?
C1 P1 C1 109.02(12) 6_665 . ?
C1 P1 C1 109.03(12) 11_646 . ?
C1 P1 C7 109.91(12) . . ?
C1 P1 C7 109.91(12) 11_646 . ?
C1 P1 C7 109.91(12) 6_665 . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.5(4) . . ?
C2 C1 P1 120.1(3) . . ?
C6 C1 P1 121.0(3) . . ?
C6 C1 C2 118.7(3) . . ?
P1 C7 H7 109.3 . . ?
P1 C7 H7 109.3 . 6_665 ?
P1 C7 H7 109.282(1) . 11_646 ?
H7 C7 H7 109.7 . 6_665 ?
H7 C7 H7 109.7 6_665 11_646 ?
H7 C7 H7 109.7 . 11_646 ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.3(4) . . ?
C5 C4 H4 119.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.9 . . ?
C14 P2 C8 109.45(11) . . ?
C14 P2 C8 109.45(11) . 7_566 ?
C14 P2 C8 109.45(11) . 12_664 ?
C8 P2 C8 109.49(11) . 7_566 ?
C8 P2 C8 109.49(11) 12_664 7_566 ?
C8 P2 C8 109.49(11) . 12_664 ?
P2 C14 H14 109.350(2) . 12_664 ?
P2 C14 H14 109.350(1) . 7_566 ?
P2 C14 H14 109.4 . . ?
H14 C14 H14 109.6 . 12_664 ?
H14 C14 H14 109.6 7_566 12_664 ?
H14 C14 H14 109.6 . 7_566 ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C9 C8 P2 121.2(3) . . ?
C9 C8 C13 118.9(3) . . ?
C13 C8 P2 119.8(3) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.1 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
Cl2 Cd1 Cl2 109.69(2) . 5 ?
Cl2 Cd1 Cl2 109.70(2) . 9 ?
Cl2 Cd1 Cl2 109.69(2) 9 5 ?
Cl1 Cd1 Cl2 109.25(2) . 5 ?
Cl1 Cd1 Cl2 109.25(2) . 9 ?
Cl1 Cd1 Cl2 109.25(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C6 C5 -174.9(4) . . . . ?
C2 C1 C6 C5 1.2(6) . . . . ?
C1 P1 C1 C2 147.1(3) 11_646 . . . ?
C1 P1 C1 C2 -94.0(4) 6_665 . . . ?
C1 P1 C1 C6 -36.9(4) 11_646 . . . ?
C1 P1 C1 C6 82.0(3) 6_665 . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C1 C6 C5 C4 -0.9(7) . . . . ?
C7 P1 C1 C2 26.5(3) . . . . ?
C7 P1 C1 C6 -157.4(3) . . . . ?
C3 C2 C1 P1 176.0(4) . . . . ?
C3 C2 C1 C6 -0.1(6) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C5 C4 C3 C2 1.7(8) . . . . ?
P2 C8 C13 C12 -176.8(3) . . . . ?
C14 P2 C8 C9 22.7(4) . . . . ?
C14 P2 C8 C13 -160.1(3) . . . . ?
C9 C8 C13 C12 0.4(6) . . . . ?
C9 C10 C11 C12 1.6(8) . . . . ?
C8 P2 C8 C9 142.7(4) 7_566 . . . ?
C8 P2 C8 C9 -97.3(4) 12_664 . . . ?
C8 P2 C8 C13 -40.1(3) 7_566 . . . ?
C8 P2 C8 C13 79.9(3) 12_664 . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C8 C13 C12 C11 0.5(7) . . . . ?
C10 C9 C8 P2 176.9(4) . . . . ?
C10 C9 C8 C13 -0.3(7) . . . . ?
C10 C11 C12 C13 -1.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.02(3)
2 -0.02(3)
#
_vrf_PLAT094_PCC                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.49 Report 
RESPONSE: This alart could be due to the presence of heavy atoms in the 
asymmetric unit. A twin law was applied for higher symmetry but the problem
could not be resolved. However this does not indicate an incorrect model
and we are chemically sure about the structure.
;
# end Validation Reply Form
