#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/70/7117099.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117099
loop_
_publ_author_name
'Giorgio Pelosi'
'Mauro Ravera'
'Elisabetta Gabano'
'Federico Fregonese'
'Domenico Osella'
_publ_section_title
;
 Unprecedented one-pot synthesis of an unsymmetrical cisplatin-based
 Pt(IV)-acetamidato complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              8051
_journal_paper_doi               10.1039/C5cc02477C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C2 H11 Cl2 N3 O2 Pt'
_chemical_formula_weight         375.12
_chemical_name_systematic
;
cis, cis, trans-dichloro-diammine-acetamidato-hydroxido platinum(IV)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-16 deposited with the CCDC.
2015-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.17(2)
_cell_angle_beta                 94.67(2)
_cell_angle_gamma                90.44(2)
_cell_formula_units_Z            4
_cell_length_a                   7.1030(10)
_cell_length_b                   9.0280(10)
_cell_length_c                   13.105(2)
_cell_measurement_reflns_used    324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     837.5(2)
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13393
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.220
_diffrn_reflns_theta_min         1.559
_exptl_absorpt_coefficient_mu    17.341
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.2205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.975
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.188
_refine_diff_density_min         -3.605
_refine_diff_density_rms         0.368
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+1.9279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3857
_reflns_number_total             4956
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc02477c2.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C2 H11 Cl2 N3 O2 Pt1'
_cod_database_code               7117099
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
