# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1049243'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.
2015-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
cis, cis, trans-dichloro-diammine-acetamidato-hydroxido platinum(IV)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H11 Cl2 N3 O2 Pt1'
_chemical_formula_weight         375.12

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1030(10)
_cell_length_b                   9.0280(10)
_cell_length_c                   13.105(2)
_cell_angle_alpha                90.17(2)
_cell_angle_beta                 94.67(2)
_cell_angle_gamma                90.44(2)
_cell_volume                     837.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    324
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.975
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    17.341
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2205
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker AXS CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13393
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_av_R_equivalents  0.0851
_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       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.559
_diffrn_reflns_theta_max         30.220
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4956
_reflns_number_gt                3857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_cell_refinement       
;
SAINT: SAX, Area Detector Integration, Siemens Analytical instruments
INC., Madison, Wisconsin, USA. 
;
_computing_data_collection       
;
SAINT: SAX, Area Detector Integration, Siemens Analytical instruments
 INC., Madison, Wisconsin, USA. 
;
_computing_data_reduction        
;
SAINT: SAX, Area Detector Integration, Siemens Analytical instruments
 INC., Madison, Wisconsin, USA. 
SADABS: Siemens Area Detector Absorption Correction Software, 
Sheldrick G., 1996, University of Goettingen, Germany.
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'PARST -  M. Nardelli, J. Appl. Crystallogr. 1995, 28, 659'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.9279P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4956
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_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
C1 C 0.7621(12) 0.0082(11) 0.1226(7) 0.0235(19) Uani 1 1 d . . . . .
C2 C 0.7715(16) -0.1150(11) 0.2000(8) 0.032(2) Uani 1 1 d . . . . .
H2D H 0.7843 -0.0737 0.2678 0.048 Uiso 1 1 calc R U . . .
H2E H 0.6580 -0.1736 0.1913 0.048 Uiso 1 1 calc R U . . .
H2F H 0.8784 -0.1764 0.1901 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7197(13) 0.1085(10) 0.7281(7) 0.0238(19) Uani 1 1 d . . . . .
C4 C 0.7094(16) -0.0398(11) 0.7799(8) 0.034(2) Uani 1 1 d . . . . .
H4D H 0.6890 -0.1162 0.7290 0.050 Uiso 1 1 calc R U . . .
H4E H 0.8257 -0.0575 0.8204 0.050 Uiso 1 1 calc R U . . .
H4F H 0.6068 -0.0402 0.8233 0.050 Uiso 1 1 calc R U . . .
N1 N 0.5494(10) 0.2645(9) -0.0178(6) 0.0220(16) Uani 1 1 d . . . . .
H1A H 0.5172 0.3363 -0.0621 0.033 Uiso 1 1 calc R U . . .
H1B H 0.5866 0.1857 -0.0517 0.033 Uiso 1 1 calc R U . . .
H1C H 0.4503 0.2400 0.0162 0.033 Uiso 1 1 calc R U . . .
N2 N 0.9522(10) 0.2664(9) -0.0152(6) 0.0223(16) Uani 1 1 d . . . . .
H2A H 0.9714 0.3379 -0.0599 0.033 Uiso 1 1 calc R U . . .
H2B H 1.0608 0.2447 0.0200 0.033 Uiso 1 1 calc R U . . .
H2C H 0.9069 0.1861 -0.0486 0.033 Uiso 1 1 calc R U . . .
N3 N 0.7773(13) 0.1441(9) 0.1580(6) 0.0274(18) Uani 1 1 d . . . . .
N4 N 0.6259(11) 0.4263(8) 0.6264(6) 0.0213(15) Uani 1 1 d . . . . .
H4A H 0.6224 0.5151 0.5972 0.032 Uiso 1 1 calc R U . . .
H4B H 0.5099 0.3993 0.6400 0.032 Uiso 1 1 calc R U . . .
H4C H 0.7004 0.4300 0.6844 0.032 Uiso 1 1 calc R U . . .
N5 N 1.0016(12) 0.3103(10) 0.5919(7) 0.0308(19) Uani 1 1 d . . . . .
H3A H 1.0533 0.3856 0.5603 0.046 Uiso 1 1 calc R U . . .
H3B H 1.0006 0.3311 0.6583 0.046 Uiso 1 1 calc R U . . .
H3C H 1.0686 0.2288 0.5841 0.046 Uiso 1 1 calc R U . . .
N6 N 0.7066(14) 0.1094(10) 0.6285(6) 0.0284(18) Uani 1 1 d . . . . .
O1 O 0.7498(9) 0.5331(7) 0.0116(5) 0.0236(14) Uani 1 1 d . . . . .
H1 H 0.7103 0.5213 -0.0485 0.035 Uiso 1 1 calc R U . . .
O2 O 0.7454(12) -0.0207(8) 0.0296(5) 0.0381(18) Uani 1 1 d . . . . .
O3 O 0.7604(11) 0.4458(8) 0.4336(6) 0.0294(16) Uani 1 1 d . . . . .
O4 O 0.7457(11) 0.2242(8) 0.7803(5) 0.0339(17) Uani 1 1 d . . . . .
Cl1 Cl 1.0077(4) 0.4253(3) 0.19598(19) 0.0334(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5450(4) 0.4188(3) 0.19059(18) 0.0324(5) Uani 1 1 d . . . . .
Cl3 Cl 0.4209(4) 0.2336(3) 0.4636(2) 0.0346(6) Uani 1 1 d . . . . .
Cl4 Cl 0.8476(5) 0.1136(3) 0.4159(2) 0.0442(7) Uani 1 1 d . . . . .
Pt1 Pt 0.76388(4) 0.33596(3) 0.08243(2) 0.01708(10) Uani 1 1 d . . . . .
Pt2 Pt 0.72887(5) 0.27650(4) 0.52990(2) 0.02123(11) Uani 1 1 d . . . . .
H2 H 0.822(14) 0.156(11) 0.230(8) 0.02(3) Uiso 1 1 d . . . . .
H3 H 0.763(14) 0.433(11) 0.376(8) 0.02(3) Uiso 1 1 d . . . . .
H4 H 0.658(15) 0.026(13) 0.597(9) 0.03(3) Uiso 1 1 d . . . . .


_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
C1 O2 1.242(11) . ?
C1 N3 1.311(12) . ?
C1 C2 1.505(13) . ?
C3 O4 1.251(11) . ?
C3 N6 1.301(12) . ?
C3 C4 1.507(13) . ?
N1 Pt1 2.029(7) . ?
N2 Pt1 2.026(8) . ?
N3 Pt1 1.997(8) . ?
N4 Pt2 2.029(7) . ?
N5 Pt2 2.059(8) . ?
N6 Pt2 2.003(8) . ?
O1 Pt1 2.009(6) . ?
O3 Pt2 2.008(7) . ?
Cl1 Pt1 2.327(2) . ?
Cl2 Pt1 2.314(2) . ?
Cl3 Pt2 2.316(3) . ?
Cl4 Pt2 2.306(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
O2 C1 N3 122.6(9) . . ?
O2 C1 C2 120.2(9) . . ?
N3 C1 C2 117.2(8) . . ?
O4 C3 N6 122.3(9) . . ?
O4 C3 C4 120.3(9) . . ?
N6 C3 C4 117.3(9) . . ?
C1 N3 Pt1 129.6(7) . . ?
C3 N6 Pt2 130.7(7) . . ?
N3 Pt1 O1 177.8(3) . . ?
N3 Pt1 N2 91.9(3) . . ?
O1 Pt1 N2 89.8(3) . . ?
N3 Pt1 N1 93.1(3) . . ?
O1 Pt1 N1 88.3(3) . . ?
N2 Pt1 N1 89.6(3) . . ?
N3 Pt1 Cl2 89.3(3) . . ?
O1 Pt1 Cl2 89.0(2) . . ?
N2 Pt1 Cl2 178.5(2) . . ?
N1 Pt1 Cl2 89.5(2) . . ?
N3 Pt1 Cl1 88.6(3) . . ?
O1 Pt1 Cl1 90.1(2) . . ?
N2 Pt1 Cl1 90.8(2) . . ?
N1 Pt1 Cl1 178.3(2) . . ?
Cl2 Pt1 Cl1 89.99(9) . . ?
N6 Pt2 O3 177.9(3) . . ?
N6 Pt2 N4 92.9(3) . . ?
O3 Pt2 N4 87.0(3) . . ?
N6 Pt2 N5 88.4(4) . . ?
O3 Pt2 N5 89.6(3) . . ?
N4 Pt2 N5 92.0(3) . . ?
N6 Pt2 Cl4 89.3(3) . . ?
O3 Pt2 Cl4 90.8(2) . . ?
N4 Pt2 Cl4 177.8(2) . . ?
N5 Pt2 Cl4 87.9(3) . . ?
N6 Pt2 Cl3 90.0(3) . . ?
O3 Pt2 Cl3 92.0(2) . . ?
N4 Pt2 Cl3 87.9(2) . . ?
N5 Pt2 Cl3 178.4(2) . . ?
Cl4 Pt2 Cl3 92.25(11) . . ?

_refine_diff_density_max         3.188
_refine_diff_density_min         -3.605
_refine_diff_density_rms         0.368

_shelxl_version_number           2014-3

