# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_added_by_encifer
_audit_block_doi                 10.5517/cc1j5843
_database_code_depnum_ccdc_archive 'CCDC 1405234'
_audit_update_record             
;
2015-09-05 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_audit_creation_date             2014-09-04
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C10 H14 Cl4 N2 Pt'
_chemical_formula_sum            'C10 H14 Cl4 N2 Pt'
_chemical_formula_weight         499.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H14 N2 Cl4 Pt'
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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.5829(11)
_cell_length_b                   10.4134(11)
_cell_length_c                   15.2859(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.844(10)
_cell_angle_gamma                90.00
_cell_volume                     1350.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2714
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3780
_cell_measurement_theta_min      2.3830
_exptl_absorpt_coefficient_mu    11.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.1769
_exptl_crystal_size_mid          0.0981
_exptl_crystal_size_min          0.0766
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5246
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.96
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9949
_diffrn_measured_fraction_theta_max 0.9949
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   22.00   78.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00  112.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  178.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
  3 omega   63.00  120.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  178.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega   13.00   90.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   38.0000 -150.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0650449000
_diffrn_orient_matrix_UB_12      0.0260811000
_diffrn_orient_matrix_UB_13      -0.0175634000
_diffrn_orient_matrix_UB_21      0.0377254000
_diffrn_orient_matrix_UB_22      -0.0607038000
_diffrn_orient_matrix_UB_23      0.0042079000
_diffrn_orient_matrix_UB_31      -0.0363302000
_diffrn_orient_matrix_UB_32      -0.0165831000
_diffrn_orient_matrix_UB_33      -0.0434004000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2327
_reflns_number_total             2723
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.860
_refine_diff_density_min         -2.483
_refine_diff_density_rms         0.248
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0229P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0712
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.84306(3) 0.243407(19) 0.237682(13) 0.00722(9) Uani 1 1 d . . .
Cl4 Cl 1.41422(18) 0.27489(15) 0.38643(10) 0.0184(3) Uani 1 1 d . . .
Cl2 Cl 0.72435(17) 0.17447(13) 0.10131(8) 0.0128(3) Uani 1 1 d . . .
Cl3 Cl 0.70656(18) 0.63648(14) 0.38610(9) 0.0174(3) Uani 1 1 d . . .
Cl1 Cl 0.97125(17) 0.39701(13) 0.16758(8) 0.0137(3) Uani 1 1 d . . .
N1 N 0.7346(5) 0.1132(4) 0.3047(3) 0.0096(7) Uani 1 1 d . . .
N2 N 0.9400(6) 0.3020(4) 0.3642(3) 0.0096(7) Uani 1 1 d . . .
C10 C 1.2157(7) 0.2513(5) 0.3340(4) 0.0134(13) Uani 1 1 d . . .
H10A H 1.2069 0.2688 0.2711 0.016 Uiso 1 1 calc R . .
H10B H 1.1840 0.1632 0.3417 0.016 Uiso 1 1 calc R . .
C5 C 0.7851(7) 0.1112(5) 0.3930(4) 0.0109(5) Uani 1 1 d . . .
C7 C 0.8449(7) 0.4071(5) 0.3961(3) 0.0107(12) Uani 1 1 d . . .
H7A H 0.8935 0.4316 0.4553 0.013 Uiso 1 1 calc R . .
H7B H 0.7405 0.3742 0.4002 0.013 Uiso 1 1 calc R . .
C9 C 1.1100(6) 0.3426(5) 0.3763(3) 0.0109(5) Uani 1 1 d . . .
H9A H 1.1491 0.3487 0.4392 0.013 Uiso 1 1 calc R . .
H9B H 1.1167 0.4275 0.3509 0.013 Uiso 1 1 calc R . .
C8 C 0.8279(7) 0.5257(5) 0.3384(4) 0.0137(13) Uani 1 1 d . . .
H8A H 0.7796 0.5037 0.2787 0.016 Uiso 1 1 calc R . .
H8B H 0.9305 0.5633 0.3359 0.016 Uiso 1 1 calc R . .
C4 C 0.7164(6) 0.0318(5) 0.4482(4) 0.0109(5) Uani 1 1 d . . .
H4 H 0.7492 0.0342 0.5090 0.013 Uiso 1 1 calc R . .
C1 C 0.6181(7) 0.0334(5) 0.2703(3) 0.0109(5) Uani 1 1 d . . .
H1 H 0.5820 0.0358 0.2098 0.013 Uiso 1 1 calc R . .
C2 C 0.5514(6) -0.0510(5) 0.3220(3) 0.0109(5) Uani 1 1 d . . .
H2 H 0.4743 -0.1080 0.2962 0.013 Uiso 1 1 calc R . .
C6 C 0.9277(7) 0.1882(6) 0.4248(4) 0.0124(12) Uani 1 1 d . . .
H6A H 1.0207 0.1347 0.4268 0.015 Uiso 1 1 calc R . .
H6B H 0.9231 0.2187 0.4843 0.015 Uiso 1 1 calc R . .
C3 C 0.5982(6) -0.0518(5) 0.4125(3) 0.0109(5) Uani 1 1 d . . .
H3 H 0.5514 -0.1071 0.4485 0.013 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 0.00803(15) 0.00804(14) 0.00573(13) -0.00014(8) 0.00148(9) -0.00037(8)
Cl4 0.0096(8) 0.0250(8) 0.0204(8) 0.0027(6) 0.0016(6) 0.0023(6)
Cl2 0.0160(8) 0.0142(7) 0.0078(6) -0.0005(5) 0.0007(5) -0.0029(6)
Cl3 0.0211(9) 0.0156(8) 0.0155(7) -0.0024(6) 0.0026(6) 0.0066(6)
Cl1 0.0169(8) 0.0144(8) 0.0102(7) 0.0009(5) 0.0034(5) -0.0041(6)
N1 0.0117(19) 0.0066(17) 0.0109(17) 0.0007(13) 0.0030(13) -0.0011(14)
N2 0.0117(19) 0.0066(17) 0.0109(17) 0.0007(13) 0.0030(13) -0.0011(14)
C10 0.006(3) 0.019(3) 0.015(3) -0.004(2) 0.002(2) -0.003(2)
C5 0.0099(13) 0.0096(12) 0.0136(12) -0.0008(9) 0.0033(9) 0.0015(10)
C7 0.010(3) 0.012(3) 0.010(3) 0.000(2) 0.005(2) 0.003(2)
C9 0.0099(13) 0.0096(12) 0.0136(12) -0.0008(9) 0.0033(9) 0.0015(10)
C8 0.016(3) 0.009(3) 0.017(3) -0.004(2) 0.005(2) 0.004(2)
C4 0.0099(13) 0.0096(12) 0.0136(12) -0.0008(9) 0.0033(9) 0.0015(10)
C1 0.0099(13) 0.0096(12) 0.0136(12) -0.0008(9) 0.0033(9) 0.0015(10)
C2 0.0099(13) 0.0096(12) 0.0136(12) -0.0008(9) 0.0033(9) 0.0015(10)
C6 0.015(3) 0.013(3) 0.010(3) 0.001(2) 0.004(2) -0.001(2)
C3 0.0099(13) 0.0096(12) 0.0136(12) -0.0008(9) 0.0033(9) 0.0015(10)

_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 Cl2 2.2903(13) . ?
Pt1 Cl1 2.2977(14) . ?
Pt1 N1 2.012(4) . ?
Pt1 N2 2.076(4) . ?
Cl4 C10 1.784(6) . ?
Cl3 C8 1.784(5) . ?
N1 C5 1.353(7) . ?
N1 C1 1.343(7) . ?
N2 C7 1.492(7) . ?
N2 C9 1.503(7) . ?
N2 C6 1.519(7) . ?
C10 C9 1.525(8) . ?
C5 C4 1.377(7) . ?
C5 C6 1.481(8) . ?
C7 C8 1.512(7) . ?
C4 C3 1.383(7) . ?
C1 C2 1.365(7) . ?
C2 C3 1.380(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
Cl2 Pt1 Cl1 88.38(5) . . ?
N1 Pt1 Cl2 94.38(13) . . ?
N1 Pt1 Cl1 177.20(12) . . ?
N1 Pt1 N2 82.79(18) . . ?
N2 Pt1 Cl2 176.84(13) . . ?
N2 Pt1 Cl1 94.44(13) . . ?
C5 N1 Pt1 114.6(4) . . ?
C1 N1 Pt1 126.3(4) . . ?
C1 N1 C5 119.1(5) . . ?
C7 N2 Pt1 111.1(3) . . ?
C7 N2 C9 108.9(4) . . ?
C7 N2 C6 106.2(4) . . ?
C9 N2 Pt1 116.1(3) . . ?
C9 N2 C6 107.6(4) . . ?
C6 N2 Pt1 106.5(3) . . ?
C9 C10 Cl4 108.3(4) . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 116.2(5) . . ?
C4 C5 C6 122.3(5) . . ?
N2 C7 C8 114.6(4) . . ?
N2 C9 C10 113.7(4) . . ?
C7 C8 Cl3 107.4(4) . . ?
C5 C4 C3 119.6(5) . . ?
N1 C1 C2 121.7(5) . . ?
C1 C2 C3 120.0(5) . . ?
C5 C6 N2 110.7(4) . . ?
C2 C3 C4 118.3(5) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 -11 0 0.0462 7.8972 -11.0168 0.0065 0.2262 0.9667 -0.1045
6 -13 1 0.0426 5.9031 -13.0047 0.9997 0.0272 1.0163 -0.0422
8 11 -2 0.0353 7.9914 10.9471 -1.9789 0.8401 -0.3714 -0.3860
-12 -3 1 0.0330 -11.9300 -2.9430 0.9801 -0.8700 -0.2673 0.4397
-12 2 -1 0.0359 -11.9099 2.0486 -1.0111 -0.7035 -0.5779 0.4426
4 14 0 0.0457 4.0337 13.9599 0.0098 0.6263 -0.6952 -0.3785
-3 -14 3 0.0505 -3.0379 -13.9637 2.9807 -0.6141 0.7456 0.2126
-9 10 1 0.0413 -8.8938 10.0229 0.9883 -0.3344 -0.9398 0.1140
-1 -15 2 0.0366 -1.0568 -14.9709 1.9865 -0.4941 0.8773 0.2004
9 -10 -1 0.0494 8.8938 -10.0229 -0.9883 0.3344 0.9398 -0.1140
7 -12 2 0.0563 6.9015 -12.0105 1.9977 0.1006 0.9978 -0.1383
-7 12 -2 0.0545 -6.9015 12.0105 -1.9977 -0.1006 -0.9978 0.1383
1 7 18 0.0513 1.0396 6.9872 17.9393 -0.0652 -0.3094 -0.9322
-4 -4 -19 0.0688 -4.0068 -3.9792 -18.9385 -0.0318 0.0107 1.0335
-8 11 0 0.0510 -7.8972 11.0168 -0.0065 -0.2262 -0.9667 0.1045
12 -3 -2 0.0358 11.9029 -3.0474 -1.9786 0.7295 0.6257 -0.2960
_check_cif_alert_explanations    
;
PLAT971_ALERT_2_B Check Calcd Residual Density.....
comment: Residual electron density are observed within very short range around metal centre which are the ghost peaks of Pt.
;

