# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_trans_280K
_audit_block_doi                 10.5517/ccdc.csd.cc1zdllk
_database_code_depnum_ccdc_archive 'CCDC 1829359'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-05-22 downloaded from the CCDC.
;
_audit_creation_date             2018-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_formula_moiety         '0.5(C24 H60 Cl4 P4 Pt2)'
_chemical_formula_sum            'C12 H30 Cl2 P2 Pt'
_chemical_formula_weight         502.30
_chemical_oxdiff_formula         'C12 H30 Cl2 P2 Pt'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H -0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00800 0.00300 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Cl 0.23300 0.29800 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Pt -7.39200 8.88600 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.17100 0.18300 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.4499(5)
_cell_length_b                   11.5227(10)
_cell_length_c                   10.9937(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.302(6)
_cell_angle_gamma                90
_cell_volume                     942.17(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4583
_cell_measurement_theta_max      32.4650
_cell_measurement_theta_min      5.0630
_exptl_absorpt_coefficient_mu    12.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.7705
_exptl_crystal_F_000             475.3222
_diffrn_reflns_av_R_equivalents  0.1368
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6786
_diffrn_reflns_theta_full        32.5944
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         5.07
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.8410
_diffrn_measured_fraction_theta_max 0.8316
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 360.00   3.00    1.00   0.00   0.00   0.00    --   120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'MAR-CrysAlisPro-abstract goniometer: imported MAR images'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0512975000
_diffrn_orient_matrix_UB_12      -0.0168724000
_diffrn_orient_matrix_UB_13      0.0821334000
_diffrn_orient_matrix_UB_21      -0.1199063000
_diffrn_orient_matrix_UB_22      0.0055512000
_diffrn_orient_matrix_UB_23      0.0317153000
_diffrn_orient_matrix_UB_31      -0.0184053000
_diffrn_orient_matrix_UB_32      -0.0831221000
_diffrn_orient_matrix_UB_33      -0.0145291000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.97947
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -7
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -5
_reflns_number_gt                1027
_reflns_number_total             1091
_reflns_odcompleteness_completeness 82.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.59
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.2657
_refine_diff_density_min         -1.6259
_refine_diff_density_rms         0.1741
_refine_ls_d_res_high            0.9091
_refine_ls_d_res_low             5.5470
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0354
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.0354
_refine_ls_shift/su_max          0.5781
_refine_ls_shift/su_mean         0.0060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1282P)²+0.0766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1592
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C5(H5a,H5), C9(H9a,H9b)
1.b Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C11(H11a,H11b,H11c), C13(H13a,H13b,H13c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.5 0.5 0.5 0.0518(6) Uani 1.000000 2 S T P
P2 P 0.6375(2) 0.33146(12) 0.57050(11) 0.0639(8) Uani 1.000000 1 . . .
Cl2 Cl 0.4593(3) 0.5461(2) 0.69999(11) 0.0824(8) Uani 1.000000 1 . . .
C2 C 0.7402(14) 0.2430(8) 0.4569(8) 0.078(3) Uani 1.000000 1 . . .
H2a H 0.6534(14) 0.2334(8) 0.3884(8) 0.06(2) Uiso 1.000000 1 R . .
H2b H 0.8413(14) 0.2857(8) 0.4276(8) 0.11(3) Uiso 1.000000 1 R . .
C3 C 0.8057(15) 0.1246(7) 0.4961(7) 0.109(3) Uani 1.000000 1 . . .
H3a H 0.902(5) 0.1324(7) 0.558(3) 0.14(3) Uiso 1.000000 1 GR . .
H3b H 0.709(2) 0.0817(17) 0.528(4) 0.19(6) Uiso 1.000000 1 GR . .
H3c H 0.849(6) 0.0840(18) 0.4272(12) 0.09(2) Uiso 1.000000 1 GR . .
C5 C 0.0280(18) 0.7374(7) 0.8597(8) 0.124(4) Uani 1.000000 1 . . .
H5a H -0.0330(18) 0.6700(7) 0.8242(8) 0.14(3) Uiso 1.000000 1 R . .
H5 H 0.0819(18) 0.7794(7) 0.7946(8) 0.37(12) Uiso 1.000000 1 R . .
C9 C 0.1877(16) 0.6466(9) 0.3083(8) 0.123(4) Uani 1.000000 1 . . .
H9a H 0.1302(16) 0.7207(9) 0.2903(8) 0.11(3) Uiso 1.000000 1 R . .
H9b H 0.2446(16) 0.6218(9) 0.2355(8) 0.13(3) Uiso 1.000000 1 R . .
C11 C 0.324(2) 0.1971(13) 0.5476(18) 0.145(6) Uani 1.000000 1 . . .
H11a H 0.274(10) 0.2630(18) 0.504(7) 1.0(9) Uiso 1.000000 1 GR . .
H11b H 0.373(3) 0.144(7) 0.491(6) 0.20(6) Uiso 1.000000 1 GR . .
H11c H 0.230(7) 0.159(8) 0.589(2) 0.17(4) Uiso 1.000000 1 GR . .
C13 C 0.0475(19) 0.5614(14) 0.3349(16) 0.164(6) Uani 1.000000 1 . . .
H13a H -0.035(6) 0.554(5) 0.265(2) 0.15(3) Uiso 1.000000 1 GR . .
H13b H 0.1024(19) 0.488(2) 0.354(8) 0.08(4) Uiso 1.000000 1 GR . .
H13c H -0.016(7) 0.588(3) 0.403(4) 0.13(4) Uiso 1.000000 1 GR . .


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
Pt1 P2 2.3088(13) . ?
Pt1 P2 2.3088(13) 3_666 ?
Pt1 Cl2 2.2989(13) . ?
Pt1 Cl2 2.2989(13) 3_666 ?
P2 C2 1.815(9) . ?
P2 C5 1.842(10) 2_546 ?
P2 C9 1.826(8) 3_666 ?
C2 C3 1.504(13) . ?
C5 C11 1.53(2) 2_556 ?
C9 C13 1.476(18) . ?

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
P2 Pt1 P2 180.0 3_666 . ?
Cl2 Pt1 P2 87.34(7) 3_666 3_666 ?
Cl2 Pt1 P2 92.66(7) 3_666 . ?
Cl2 Pt1 P2 92.66(7) . 3_666 ?
Cl2 Pt1 P2 87.34(7) . . ?
Cl2 Pt1 Cl2 180.0 3_666 . ?
C2 P2 Pt1 115.9(3) . 3_666 ?
C5 P2 Pt1 109.9(3) 2_546 3_666 ?
C5 P2 C2 106.0(4) 2_546 . ?
C9 P2 Pt1 114.4(3) 3_666 3_666 ?
C9 P2 C2 105.6(4) 3_666 . ?
C9 P2 C5 104.1(6) 3_666 2_546 ?
C3 C2 P2 117.1(6) . . ?
C11 C5 P2 112.1(7) 2_556 2_556 ?
C13 C9 P2 115.5(8) . 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.209
_oxdiff_exptl_absorpt_empirical_full_min 0.498
_chemical_name_systematic        PtCl2(PEt3)2
_diffrn_ambient_temperature      300K
