# 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 2016

####################################################################### 
# 
# 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_Pt_bis-dithiolene
_database_code_depnum_ccdc_archive 'CCDC 1484547'
_audit_update_record             
;
2016-06-10 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H20 N4 Pt S6'
_chemical_formula_sum            'C14 H20 N4 Pt S6'
_chemical_formula_weight         631.79

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'
S S 0.1246 0.1234 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.505(3)
_cell_length_b                   5.3533(16)
_cell_length_c                   19.925(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.847(9)
_cell_angle_gamma                90.00
_cell_volume                     1011.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3380
_cell_measurement_theta_min      2.3165
_cell_measurement_theta_max      28.6648

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.0100
_exptl_crystal_size_min          0.0100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    7.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8679
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6015
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.36
_reflns_number_total             1820
_reflns_number_gt                1574
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0234P)²+2.8618P] 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         1820
_refine_ls_number_parameters     116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_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 1.0000 0.0000 0.5000 0.01303(11) Uani 1 2 d S . .
S1 S 0.89290(13) -0.2229(3) 0.41328(6) 0.0172(3) Uani 1 1 d . . .
C1 C 1.0259(5) -0.4164(10) 0.3962(2) 0.0157(11) Uani 1 1 d . . .
N1 N 1.0276(5) -0.6035(8) 0.34855(19) 0.0160(9) Uani 1 1 d . . .
C2 C 1.1590(6) -0.4121(9) 0.4292(2) 0.0146(11) Uani 1 1 d . . .
S2 S 1.20747(13) -0.2117(3) 0.49232(6) 0.0167(3) Uani 1 1 d . . .
N2 N 1.2380(4) -0.5975(8) 0.40169(19) 0.0147(9) Uani 1 1 d . . .
C3 C 1.1562(5) -0.7197(9) 0.3512(2) 0.0134(10) Uani 1 1 d . . .
S3 S 1.20369(15) -0.9580(3) 0.30444(6) 0.0187(3) Uani 1 1 d . . .
C4 C 0.9085(5) -0.6673(10) 0.3011(2) 0.0180(11) Uani 1 1 d . . .
H4A H 0.8191 -0.6434 0.3231 0.022 Uiso 1 1 calc R . .
H4B H 0.9150 -0.8453 0.2882 0.022 Uiso 1 1 calc R . .
C5 C 0.9081(6) -0.5045(10) 0.2384(3) 0.0197(13) Uani 1 1 d . . .
H5A H 0.8276 -0.5499 0.2075 0.030 Uiso 1 1 calc R . .
H5B H 0.9959 -0.5304 0.2163 0.030 Uiso 1 1 calc R . .
H5C H 0.9004 -0.3285 0.2512 0.030 Uiso 1 1 calc R . .
C6 C 1.3851(6) -0.6542(11) 0.4206(2) 0.0207(12) Uani 1 1 d . . .
H6A H 1.4045 -0.8305 0.4094 0.025 Uiso 1 1 calc R . .
H6B H 1.4029 -0.6332 0.4698 0.025 Uiso 1 1 calc R . .
C7 C 1.4839(6) -0.4857(10) 0.3846(3) 0.0217(13) Uani 1 1 d . . .
H7A H 1.5817 -0.5274 0.3988 0.033 Uiso 1 1 calc R . .
H7B H 1.4653 -0.3110 0.3958 0.033 Uiso 1 1 calc R . .
H7C H 1.4683 -0.5097 0.3359 0.033 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.01630(18) 0.01089(19) 0.01186(17) 0.00062(9) 0.00067(11) -0.00034(11)
S1 0.0172(7) 0.0178(7) 0.0164(6) -0.0015(5) -0.0012(5) 0.0007(6)
C1 0.017(3) 0.014(3) 0.015(3) 0.003(2) 0.001(2) 0.002(2)
N1 0.020(2) 0.012(2) 0.016(2) -0.0014(17) 0.0025(17) -0.0011(19)
C2 0.019(3) 0.012(3) 0.013(3) 0.0000(19) 0.0027(19) -0.001(2)
S2 0.0183(7) 0.0160(7) 0.0154(6) -0.0001(5) -0.0021(5) 0.0002(5)
N2 0.016(2) 0.010(2) 0.017(2) 0.0038(17) -0.0005(17) -0.0015(18)
C3 0.017(3) 0.011(3) 0.012(2) 0.0059(19) 0.0038(19) -0.001(2)
S3 0.0210(7) 0.0182(7) 0.0171(7) -0.0021(5) 0.0022(5) 0.0002(6)
C4 0.015(3) 0.017(3) 0.022(3) -0.007(2) -0.003(2) -0.002(2)
C5 0.018(3) 0.024(4) 0.016(3) 0.001(2) -0.004(2) 0.000(2)
C6 0.024(3) 0.016(3) 0.021(3) 0.003(2) -0.004(2) 0.002(2)
C7 0.017(3) 0.029(4) 0.019(3) 0.006(2) 0.004(2) -0.003(2)

_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 S1 2.2826(13) . ?
Pt1 S1 2.2826(13) 3_756 ?
Pt1 S2 2.2884(14) 3_756 ?
Pt1 S2 2.2884(14) . ?
S1 C1 1.687(5) . ?
C1 N1 1.381(6) . ?
C1 C2 1.386(7) . ?
N1 C3 1.370(6) . ?
N1 C4 1.466(6) . ?
C2 N2 1.381(7) . ?
C2 S2 1.693(5) . ?
N2 C3 1.392(6) . ?
N2 C6 1.455(6) . ?
C3 S3 1.660(5) . ?
C4 C5 1.523(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.517(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
S1 Pt1 S1 180.0 . 3_756 ?
S1 Pt1 S2 88.11(5) . 3_756 ?
S1 Pt1 S2 91.89(5) 3_756 3_756 ?
S1 Pt1 S2 91.89(5) . . ?
S1 Pt1 S2 88.11(5) 3_756 . ?
S2 Pt1 S2 180.0 3_756 . ?
C1 S1 Pt1 99.86(18) . . ?
N1 C1 C2 106.6(4) . . ?
N1 C1 S1 128.8(4) . . ?
C2 C1 S1 124.5(4) . . ?
C3 N1 C1 110.7(4) . . ?
C3 N1 C4 124.6(4) . . ?
C1 N1 C4 124.6(4) . . ?
N2 C2 C1 107.6(4) . . ?
N2 C2 S2 128.5(4) . . ?
C1 C2 S2 123.9(4) . . ?
C2 S2 Pt1 99.82(19) . . ?
C2 N2 C3 109.4(4) . . ?
C2 N2 C6 125.9(4) . . ?
C3 N2 C6 124.7(4) . . ?
N1 C3 N2 105.6(4) . . ?
N1 C3 S3 127.1(4) . . ?
N2 C3 S3 127.4(4) . . ?
N1 C4 C5 110.8(4) . . ?
N1 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 111.6(4) . . ?
N2 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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
S2 Pt1 S1 C1 -178.33(18) 3_756 . . . ?
S2 Pt1 S1 C1 1.67(18) . . . . ?
Pt1 S1 C1 N1 178.9(4) . . . . ?
Pt1 S1 C1 C2 -1.6(5) . . . . ?
C2 C1 N1 C3 1.0(6) . . . . ?
S1 C1 N1 C3 -179.4(4) . . . . ?
C2 C1 N1 C4 -178.4(4) . . . . ?
S1 C1 N1 C4 1.1(8) . . . . ?
N1 C1 C2 N2 -0.7(6) . . . . ?
S1 C1 C2 N2 179.8(4) . . . . ?
N1 C1 C2 S2 180.0(4) . . . . ?
S1 C1 C2 S2 0.4(7) . . . . ?
N2 C2 S2 Pt1 -178.1(4) . . . . ?
C1 C2 S2 Pt1 1.1(5) . . . . ?
S1 Pt1 S2 C2 -1.54(18) . . . . ?
S1 Pt1 S2 C2 178.46(18) 3_756 . . . ?
C1 C2 N2 C3 0.1(6) . . . . ?
S2 C2 N2 C3 179.4(4) . . . . ?
C1 C2 N2 C6 178.5(4) . . . . ?
S2 C2 N2 C6 -2.1(8) . . . . ?
C1 N1 C3 N2 -1.0(5) . . . . ?
C4 N1 C3 N2 178.5(4) . . . . ?
C1 N1 C3 S3 178.5(4) . . . . ?
C4 N1 C3 S3 -2.0(7) . . . . ?
C2 N2 C3 N1 0.5(5) . . . . ?
C6 N2 C3 N1 -177.9(4) . . . . ?
C2 N2 C3 S3 -179.0(4) . . . . ?
C6 N2 C3 S3 2.6(7) . . . . ?
C3 N1 C4 C5 -93.2(6) . . . . ?
C1 N1 C4 C5 86.1(6) . . . . ?
C2 N2 C6 C7 -83.6(6) . . . . ?
C3 N2 C6 C7 94.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.174






























































































































































































































































































































































































































































































































































































































































































































