# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_11a
_audit_block_doi                 10.5517/cc1kl5bn
_database_code_depnum_ccdc_archive 'CCDC 1447431'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H18 Cl I N2 O2 Pt'
_chemical_formula_sum            'C15 H18 Cl I N2 O2 Pt'
_chemical_formula_weight         615.75

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0148(8)
_cell_length_b                   9.2899(8)
_cell_length_c                   12.1811(12)
_cell_angle_alpha                85.739(6)
_cell_angle_beta                 88.707(6)
_cell_angle_gamma                70.069(5)
_cell_volume                     850.28(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5470
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      23.77

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    10.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_T_max  0.7033
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25714
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         28.21
_reflns_number_total             4180
_reflns_number_gt                3484
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0632P)²+20.9337P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4180
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.27489(5) 0.21132(5) 0.27083(4) 0.02359(14) Uani 1 1 d . . .
I1 I 0.05497(14) 0.10557(11) 0.15820(8) 0.0486(3) Uani 1 1 d . . .
Cl1 Cl 0.4824(4) -0.0305(4) 0.2923(3) 0.0439(8) Uani 1 1 d . . .
O1 O 0.3534(12) 0.5527(10) 0.3327(7) 0.0354(19) Uani 1 1 d . . .
O2 O 0.2861(14) 0.4586(11) 0.4941(8) 0.043(2) Uani 1 1 d . . .
N1 N 0.1029(12) 0.4304(10) 0.2393(8) 0.0236(18) Uani 1 1 d . . .
N2 N 0.3691(13) 0.2752(11) 0.1135(8) 0.029(2) Uani 1 1 d . . .
C5 C 0.1304(14) 0.5046(12) 0.1447(9) 0.022(2) Uani 1 1 d . . .
C4 C 0.0310(16) 0.6588(13) 0.1215(10) 0.030(2) Uani 1 1 d . . .
H4A H 0.0541 0.7125 0.0568 0.036 Uiso 1 1 calc R . .
C3 C -0.1007(16) 0.7331(14) 0.1925(11) 0.035(3) Uani 1 1 d . . .
H3A H -0.1682 0.8386 0.1777 0.042 Uiso 1 1 calc R . .
C2 C -0.1341(16) 0.6529(14) 0.2857(10) 0.033(3) Uani 1 1 d . . .
H2A H -0.2275 0.7010 0.3344 0.040 Uiso 1 1 calc R . .
C1 C -0.0289(14) 0.5015(13) 0.3066(10) 0.027(2) Uani 1 1 d . . .
H1A H -0.0506 0.4460 0.3707 0.032 Uiso 1 1 calc R . .
C6 C 0.2708(14) 0.4171(13) 0.0720(9) 0.024(2) Uani 1 1 d . . .
C10 C 0.5006(17) 0.1861(15) 0.0543(11) 0.036(3) Uani 1 1 d . . .
H10A H 0.5690 0.0868 0.0849 0.044 Uiso 1 1 calc R . .
C9 C 0.5405(19) 0.2331(17) -0.0493(12) 0.043(3) Uani 1 1 d . . .
H9A H 0.6375 0.1688 -0.0889 0.051 Uiso 1 1 calc R . .
C8 C 0.4384(18) 0.3741(17) -0.0950(11) 0.038(3) Uani 1 1 d . . .
H8A H 0.4604 0.4064 -0.1681 0.045 Uiso 1 1 calc R . .
C7 C 0.3020(17) 0.4700(15) -0.0336(10) 0.032(3) Uani 1 1 d . . .
H7A H 0.2319 0.5692 -0.0633 0.039 Uiso 1 1 calc R . .
C11 C 0.4493(17) 0.2812(16) 0.3667(13) 0.040(3) Uani 1 1 d . . .
H11A H 0.4787 0.2096 0.4345 0.048 Uiso 1 1 calc R . .
C12 C 0.616(2) 0.270(2) 0.3140(15) 0.058(4) Uani 1 1 d . . .
H12A H 0.6884 0.3039 0.3632 0.087 Uiso 1 1 calc R . .
H12B H 0.5931 0.3363 0.2454 0.087 Uiso 1 1 calc R . .
H12C H 0.6790 0.1638 0.2975 0.087 Uiso 1 1 calc R . .
C13 C 0.3548(17) 0.4379(15) 0.4041(11) 0.035(3) Uani 1 1 d . . .
C14 C 0.266(2) 0.7050(15) 0.3690(13) 0.043(3) Uani 1 1 d . . .
H14A H 0.2726 0.7815 0.3106 0.064 Uiso 1 1 calc R . .
H14B H 0.3259 0.7176 0.4352 0.064 Uiso 1 1 calc R . .
H14C H 0.1420 0.7192 0.3857 0.064 Uiso 1 1 calc R . .
C15 C 0.1611(15) 0.1621(14) 0.4219(9) 0.030(2) Uani 1 1 d . . .
H15A H 0.2183 0.1904 0.4830 0.045 Uiso 1 1 calc R . .
H15B H 0.1788 0.0522 0.4308 0.045 Uiso 1 1 calc R . .
H15C H 0.0338 0.2211 0.4215 0.045 Uiso 1 1 calc R . .


_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
Pt1 N1 2.046(9) . ?
Pt1 C15 2.123(11) . ?
Pt1 C11 2.132(13) . ?
Pt1 N2 2.160(10) . ?
Pt1 Cl1 2.295(3) . ?
Pt1 I1 2.7284(11) . ?
O1 C13 1.323(16) . ?
O1 C14 1.445(16) . ?
O2 C13 1.214(17) . ?
N1 C1 1.338(14) . ?
N1 C5 1.351(14) . ?
N2 C10 1.333(15) . ?
N2 C6 1.351(15) . ?
C5 C4 1.392(15) . ?
C5 C6 1.466(14) . ?
C4 C3 1.375(17) . ?
C4 H4A 0.9500 . ?
C3 C2 1.383(18) . ?
C3 H3A 0.9500 . ?
C2 C1 1.379(16) . ?
C2 H2A 0.9500 . ?
C1 H1A 0.9500 . ?
C6 C7 1.391(16) . ?
C10 C9 1.372(19) . ?
C10 H10A 0.9500 . ?
C9 C8 1.37(2) . ?
C9 H9A 0.9500 . ?
C8 C7 1.395(18) . ?
C8 H8A 0.9500 . ?
C7 H7A 0.9500 . ?
C11 C12 1.44(2) . ?
C11 C13 1.493(18) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
N1 Pt1 C15 97.4(4) . . ?
N1 Pt1 C11 93.7(4) . . ?
C15 Pt1 C11 86.9(5) . . ?
N1 Pt1 N2 78.3(4) . . ?
C15 Pt1 N2 175.2(4) . . ?
C11 Pt1 N2 95.3(5) . . ?
N1 Pt1 Cl1 174.7(3) . . ?
C15 Pt1 Cl1 87.9(3) . . ?
C11 Pt1 Cl1 86.0(4) . . ?
N2 Pt1 Cl1 96.4(3) . . ?
N1 Pt1 I1 89.2(3) . . ?
C15 Pt1 I1 90.2(3) . . ?
C11 Pt1 I1 176.2(4) . . ?
N2 Pt1 I1 87.7(3) . . ?
Cl1 Pt1 I1 91.32(10) . . ?
C13 O1 C14 115.8(11) . . ?
C1 N1 C5 120.0(9) . . ?
C1 N1 Pt1 124.0(8) . . ?
C5 N1 Pt1 116.0(7) . . ?
C10 N2 C6 120.0(11) . . ?
C10 N2 Pt1 126.6(9) . . ?
C6 N2 Pt1 113.2(7) . . ?
N1 C5 C4 120.0(10) . . ?
N1 C5 C6 117.1(9) . . ?
C4 C5 C6 122.9(10) . . ?
C3 C4 C5 119.8(11) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C3 C2 119.4(11) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C1 C2 C3 118.6(11) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
N1 C1 C2 122.0(11) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
N2 C6 C7 120.6(10) . . ?
N2 C6 C5 115.1(10) . . ?
C7 C6 C5 124.3(11) . . ?
N2 C10 C9 122.1(13) . . ?
N2 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C8 C9 C10 119.0(12) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C9 C8 C7 119.6(12) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C6 C7 C8 118.5(12) . . ?
C6 C7 H7A 120.7 . . ?
C8 C7 H7A 120.7 . . ?
C12 C11 C13 112.1(13) . . ?
C12 C11 Pt1 114.4(11) . . ?
C13 C11 Pt1 109.9(8) . . ?
C12 C11 H11A 106.6 . . ?
C13 C11 H11A 106.6 . . ?
Pt1 C11 H11A 106.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 O1 122.3(12) . . ?
O2 C13 C11 122.5(13) . . ?
O1 C13 C11 115.2(12) . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Pt1 C15 H15A 109.5 . . ?
Pt1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Pt1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.21
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.590
_refine_diff_density_min         -4.937
_refine_diff_density_rms         0.321

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
