#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313075.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_4313075
loop_
_publ_author_name
'Nadezhda A. Bokach'
'Anatolii V. Khripoun'
'Vadim Yu. Kukushkin'
'Matti Haukka'
'Armando J. L. Pombeiro'
_publ_section_title
;
 A Route to 1,2,4-Oxadiazoles and Their Complexes via Platinum-Mediated
 1,3-Dipolar Cycloaddition of Nitrile Oxides to Organonitriles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              896
_journal_page_last               903
_journal_paper_doi               10.1021/ic026103v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C26 H32 Cl4 N4 O2 Pt'
_chemical_formula_weight         769.45
_chemical_name_common            PtCl4(N=C(Et)ON=C(C6H2Me3))2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.932(3)
_cell_angle_beta                 82.563(3)
_cell_angle_gamma                76.640(4)
_cell_formula_units_Z            1
_cell_length_a                   6.7156(4)
_cell_length_b                   10.0296(6)
_cell_length_c                   11.9766(8)
_cell_measurement_temperature    120(2)
_cell_volume                     716.05(8)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL v.5.1 (Bruker Axs, 1998)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6224
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    5.303
_exptl_absorpt_correction_T_max  0.31796
_exptl_absorpt_correction_T_min  0.21680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Xprep in Shelxtl v. 5.1 (Bruker AXS, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0166P)²+1.0838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                2675
_reflns_number_total             2763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026103v-2_s4_2.cif
_cod_data_source_block           structure_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313075
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2330(7) 0.2450(6) -0.0463(5) 0.0228(11) Uani 1 1 d . . .
C2 C 0.2803(8) 0.2159(7) 0.0796(5) 0.0281(12) Uani 1 1 d . . .
H2A H 0.4226 0.1595 0.0956 0.034 Uiso 1 1 calc R . .
H2B H 0.1880 0.1530 0.1381 0.034 Uiso 1 1 calc R . .
C3 C 0.2570(16) 0.3571(10) 0.1022(7) 0.068(2) Uani 1 1 d . . .
H3A H 0.3470 0.4204 0.0442 0.102 Uiso 1 1 calc R . .
H3B H 0.2944 0.3312 0.1860 0.102 Uiso 1 1 calc R . .
H3C H 0.1145 0.4109 0.0910 0.102 Uiso 1 1 calc R . .
C4 C 0.1548(7) 0.2631(6) -0.2228(5) 0.0220(11) Uani 1 1 d . . .
C5 C 0.0734(8) 0.2502(6) -0.3270(5) 0.0247(11) Uani 1 1 d . . .
C6 C 0.1950(8) 0.1653(7) -0.3891(5) 0.0290(12) Uani 1 1 d . . .
C7 C 0.1109(9) 0.1637(7) -0.4890(5) 0.0315(13) Uani 1 1 d . . .
H7 H 0.1887 0.1050 -0.5309 0.038 Uiso 1 1 calc R . .
C8 C -0.0798(9) 0.2436(7) -0.5294(5) 0.0333(13) Uani 1 1 d . . .
C9 C -0.1894(9) 0.3348(7) -0.4715(5) 0.0305(13) Uani 1 1 d . . .
H9 H -0.3185 0.3942 -0.5015 0.037 Uiso 1 1 calc R . .
C10 C -0.1160(8) 0.3420(6) -0.3712(5) 0.0259(12) Uani 1 1 d . . .
C11 C 0.4128(9) 0.0880(8) -0.3557(6) 0.0375(14) Uani 1 1 d . . .
H11A H 0.4360 -0.0131 -0.3537 0.056 Uiso 1 1 calc R . .
H11B H 0.4367 0.0829 -0.2749 0.056 Uiso 1 1 calc R . .
H11C H 0.5072 0.1438 -0.4167 0.056 Uiso 1 1 calc R . .
C12 C -0.1667(11) 0.2411(8) -0.6388(6) 0.0450(16) Uani 1 1 d . . .
H12A H -0.1639 0.3359 -0.7087 0.067 Uiso 1 1 calc R . .
H12B H -0.3083 0.2263 -0.6190 0.067 Uiso 1 1 calc R . .
H12C H -0.0841 0.1594 -0.6595 0.067 Uiso 1 1 calc R . .
C13 C -0.2324(8) 0.4505(7) -0.3178(5) 0.0290(12) Uani 1 1 d . . .
H13A H -0.1793 0.5430 -0.3548 0.043 Uiso 1 1 calc R . .
H13B H -0.2159 0.4075 -0.2291 0.043 Uiso 1 1 calc R . .
H13C H -0.3779 0.4719 -0.3346 0.043 Uiso 1 1 calc R . .
N1 N 0.1408(6) 0.1809(5) -0.0961(4) 0.0222(9) Uani 1 1 d . . .
N2 N 0.2520(7) 0.3713(6) -0.2486(4) 0.0297(11) Uani 1 1 d . . .
O1 O 0.2998(5) 0.3610(4) -0.1328(3) 0.0280(8) Uani 1 1 d . . .
Cl1 Cl 0.28451(18) -0.11420(16) 0.11953(12) 0.0277(3) Uani 1 1 d . . .
Cl2 Cl 0.16615(18) -0.12392(16) -0.12237(12) 0.0279(3) Uani 1 1 d . . .
Pt1 Pt 0.0000 0.0000 0.0000 0.02189(11) Uani 1 2 d S . .
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
_geom_angle_publ_flag
N1 C1 O1 110.2(4) . . ?
N1 C1 C2 135.2(5) . . ?
O1 C1 C2 114.7(4) . . ?
C1 C2 C3 113.1(5) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 N1 111.3(5) . . ?
N2 C4 C5 117.2(5) . . ?
N1 C4 C5 131.4(5) . . ?
C10 C5 C6 121.4(5) . . ?
C10 C5 C4 117.4(5) . . ?
C6 C5 C4 120.7(5) . . ?
C7 C6 C5 117.2(5) . . ?
C7 C6 C11 120.8(5) . . ?
C5 C6 C11 121.8(5) . . ?
C8 C7 C6 122.7(5) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C9 118.5(5) . . ?
C7 C8 C12 121.6(6) . . ?
C9 C8 C12 119.8(6) . . ?
C10 C9 C8 122.1(5) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C5 117.7(5) . . ?
C9 C10 C13 120.0(5) . . ?
C5 C10 C13 122.1(5) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 N1 C4 105.5(4) . . ?
C1 N1 Pt1 125.3(4) . . ?
C4 N1 Pt1 129.1(3) . . ?
C4 N2 O1 104.5(4) . . ?
C1 O1 N2 108.4(4) . . ?
N1 Pt1 N1 180.00(19) . 2 ?
N1 Pt1 Cl2 91.96(12) . . ?
N1 Pt1 Cl2 88.04(12) 2 . ?
N1 Pt1 Cl2 88.04(12) . 2 ?
N1 Pt1 Cl2 91.96(12) 2 2 ?
Cl2 Pt1 Cl2 180.00(7) . 2 ?
N1 Pt1 Cl1 91.42(12) . 2 ?
N1 Pt1 Cl1 88.58(12) 2 2 ?
Cl2 Pt1 Cl1 94.45(5) . 2 ?
Cl2 Pt1 Cl1 85.55(5) 2 2 ?
N1 Pt1 Cl1 88.58(12) . . ?
N1 Pt1 Cl1 91.42(12) 2 . ?
Cl2 Pt1 Cl1 85.55(5) . . ?
Cl2 Pt1 Cl1 94.45(5) 2 . ?
Cl1 Pt1 Cl1 180.00(7) 2 . ?
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 N1 1.320(7) . ?
C1 O1 1.329(6) . ?
C1 C2 1.478(7) . ?
C2 C3 1.517(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.304(7) . ?
C4 N1 1.403(6) . ?
C4 C5 1.488(7) . ?
C5 C10 1.407(8) . ?
C5 C6 1.409(8) . ?
C6 C7 1.395(8) . ?
C6 C11 1.508(8) . ?
C7 C8 1.373(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(9) . ?
C8 C12 1.513(8) . ?
C9 C10 1.389(8) . ?
C9 H9 0.9500 . ?
C10 C13 1.500(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N1 Pt1 2.078(4) . ?
N2 O1 1.422(6) . ?
Cl1 Pt1 2.3176(12) . ?
Cl2 Pt1 2.3150(13) . ?
Pt1 N1 2.078(4) 2 ?
Pt1 Cl2 2.3150(13) 2 ?
Pt1 Cl1 2.3176(12) 2 ?
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
N1 C1 C2 C3 -141.8(7) . . . . ?
O1 C1 C2 C3 39.6(7) . . . . ?
N2 C4 C5 C10 -82.3(6) . . . . ?
N1 C4 C5 C10 95.1(7) . . . . ?
N2 C4 C5 C6 88.9(7) . . . . ?
N1 C4 C5 C6 -93.7(7) . . . . ?
C10 C5 C6 C7 -6.5(8) . . . . ?
C4 C5 C6 C7 -177.4(5) . . . . ?
C10 C5 C6 C11 169.2(5) . . . . ?
C4 C5 C6 C11 -1.7(8) . . . . ?
C5 C6 C7 C8 1.8(9) . . . . ?
C11 C6 C7 C8 -174.0(5) . . . . ?
C6 C7 C8 C9 2.9(9) . . . . ?
C6 C7 C8 C12 179.4(6) . . . . ?
C7 C8 C9 C10 -3.1(9) . . . . ?
C12 C8 C9 C10 -179.6(5) . . . . ?
C8 C9 C10 C5 -1.5(8) . . . . ?
C8 C9 C10 C13 175.4(5) . . . . ?
C6 C5 C10 C9 6.4(8) . . . . ?
C4 C5 C10 C9 177.6(5) . . . . ?
C6 C5 C10 C13 -170.4(5) . . . . ?
C4 C5 C10 C13 0.7(8) . . . . ?
O1 C1 N1 C4 0.8(5) . . . . ?
C2 C1 N1 C4 -177.9(6) . . . . ?
O1 C1 N1 Pt1 -177.6(3) . . . . ?
C2 C1 N1 Pt1 3.7(8) . . . . ?
N2 C4 N1 C1 0.4(6) . . . . ?
C5 C4 N1 C1 -177.1(5) . . . . ?
N2 C4 N1 Pt1 178.7(4) . . . . ?
C5 C4 N1 Pt1 1.2(8) . . . . ?
N1 C4 N2 O1 -1.2(6) . . . . ?
C5 C4 N2 O1 176.6(4) . . . . ?
N1 C1 O1 N2 -1.6(6) . . . . ?
C2 C1 O1 N2 177.4(4) . . . . ?
C4 N2 O1 C1 1.7(5) . . . . ?
C1 N1 Pt1 N1 -119(100) . . . 2 ?
C4 N1 Pt1 N1 63(100) . . . 2 ?
C1 N1 Pt1 Cl2 -131.5(4) . . . . ?
C4 N1 Pt1 Cl2 50.5(4) . . . . ?
C1 N1 Pt1 Cl2 48.5(4) . . . 2 ?
C4 N1 Pt1 Cl2 -129.5(4) . . . 2 ?
C1 N1 Pt1 Cl1 134.0(4) . . . 2 ?
C4 N1 Pt1 Cl1 -44.0(4) . . . 2 ?
C1 N1 Pt1 Cl1 -46.0(4) . . . . ?
C4 N1 Pt1 Cl1 136.0(4) . . . . ?
