#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/21/2222119.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222119
loop_
_publ_author_name
'Bokach, Nadezhda A.'
'Kukushkin, Vadim Yu.'
'Haukka, Matti'
_publ_section_title
;
 trans-Tetrachloridobis(diphenylacetonitrile)platinum(IV)
;
_journal_coeditor_code           PV2142
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m636
_journal_paper_doi               10.1107/S1600536809016535
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pt Cl4 (C14 H11 N)2]'
_chemical_formula_moiety         'C28 H22 Cl4 N2 Pt'
_chemical_formula_sum            'C28 H22 Cl4 N2 Pt'
_chemical_formula_weight         723.37
_chemical_name_systematic
;
trans-Tetrachloridobis(diphenylacetonitrile)platinum(IV)
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.236(3)
_cell_angle_beta                 101.601(4)
_cell_angle_gamma                98.565(4)
_cell_formula_units_Z            1
_cell_length_a                   5.7980(3)
_cell_length_b                   10.8650(6)
_cell_length_c                   11.2200(7)
_cell_measurement_reflns_used    30861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     682.91(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft,  2008)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally 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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13055
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    5.548
_exptl_absorpt_correction_T_max  0.7173
_exptl_absorpt_correction_T_min  0.2551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.191
_refine_diff_density_min         -2.019
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3096
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0379
_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)+(0.0722P)²+0.3244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                3076
_reflns_number_total             3096
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2142.cif
_cod_data_source_block           I
_cod_database_code               2222119
_cod_database_fobs_code          2222119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.0000 0.0000 0.0000 0.01907(11) Uani d S 1 . .
Cl Cl1 -0.1642(2) 0.18164(11) -0.02653(11) 0.0242(3) Uani d . 1 . .
Cl Cl2 0.1559(2) 0.03117(12) -0.17314(11) 0.0259(3) Uani d . 1 . .
N N1 0.2869(8) 0.0989(4) 0.1023(4) 0.0219(9) Uani d . 1 . .
C C1 0.4426(9) 0.1634(5) 0.1627(5) 0.0223(10) Uani d . 1 . .
C C2 0.6350(10) 0.2492(5) 0.2438(5) 0.0244(10) Uani d . 1 . .
H H2 0.7905 0.2282 0.2306 0.029 Uiso calc R 1 . .
C C3 0.6198(10) 0.2260(6) 0.3764(5) 0.0304(12) Uani d U 1 . .
C C4 0.7693(19) 0.1559(9) 0.4421(7) 0.060(2) Uani d U 1 . .
H H4 0.8855 0.1233 0.4068 0.072 Uiso calc R 1 . .
C C5 0.751(3) 0.1322(10) 0.5624(8) 0.083(4) Uani d . 1 . .
H H5 0.8513 0.0808 0.6067 0.100 Uiso calc R 1 . .
C C6 0.5929(16) 0.1807(9) 0.6164(7) 0.058(2) Uani d U 1 . .
H H6 0.5877 0.1677 0.6992 0.069 Uiso calc R 1 . .
C C7 0.442(2) 0.2487(14) 0.5495(9) 0.084(3) Uani d U 1 . .
H H7 0.3263 0.2819 0.5849 0.101 Uiso calc R 1 . .
C C8 0.4554(18) 0.2700(12) 0.4286(8) 0.071(3) Uani d U 1 . .
H H8 0.3468 0.3164 0.3825 0.085 Uiso calc R 1 . .
C C9 0.6217(10) 0.3826(5) 0.2100(5) 0.0253(11) Uani d . 1 . .
C C10 0.8298(11) 0.4709(6) 0.2383(6) 0.0335(13) Uani d . 1 . .
H H10 0.9758 0.4464 0.2767 0.040 Uiso calc R 1 . .
C C11 0.8249(13) 0.5941(6) 0.2106(7) 0.0415(15) Uani d . 1 . .
H H11 0.9671 0.6535 0.2298 0.050 Uiso calc R 1 . .
C C12 0.6130(13) 0.6299(6) 0.1552(7) 0.0396(14) Uani d . 1 . .
H H12 0.6094 0.7139 0.1355 0.047 Uiso calc R 1 . .
C C13 0.4058(12) 0.5434(6) 0.1285(6) 0.0352(13) Uani d . 1 . .
H H13 0.2597 0.5691 0.0919 0.042 Uiso calc R 1 . .
C C14 0.4085(11) 0.4201(5) 0.1543(5) 0.0297(12) Uani d . 1 . .
H H14 0.2656 0.3612 0.1342 0.036 Uiso calc R 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Pt1 N1 2 . 180.0 ?
N1 Pt1 Cl2 2 . 88.94(13) ?
N1 Pt1 Cl2 . . 91.06(13) ?
N1 Pt1 Cl2 2 2 91.06(13) ?
N1 Pt1 Cl2 . 2 88.94(13) ?
Cl2 Pt1 Cl2 . 2 180.0 ?
N1 Pt1 Cl1 2 . 91.31(13) ?
N1 Pt1 Cl1 . . 88.69(13) ?
Cl2 Pt1 Cl1 . . 89.95(5) ?
Cl2 Pt1 Cl1 2 . 90.05(5) ?
N1 Pt1 Cl1 2 2 88.69(13) ?
N1 Pt1 Cl1 . 2 91.31(13) ?
Cl2 Pt1 Cl1 . 2 90.05(5) ?
Cl2 Pt1 Cl1 2 2 89.95(5) ?
Cl1 Pt1 Cl1 . 2 180.0 ?
C1 N1 Pt1 . . 174.6(4) ?
N1 C1 C2 . . 177.1(6) ?
C1 C2 C9 . . 109.6(4) ?
C1 C2 C3 . . 108.4(5) ?
C9 C2 C3 . . 114.7(5) ?
C1 C2 H2 . . 107.9 ?
C9 C2 H2 . . 107.9 ?
C3 C2 H2 . . 107.9 ?
C8 C3 C4 . . 118.8(7) ?
C8 C3 C2 . . 121.4(6) ?
C4 C3 C2 . . 119.8(6) ?
C3 C4 C5 . . 119.6(9) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C6 C5 C4 . . 121.6(8) ?
C6 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
C5 C6 C7 . . 118.4(8) ?
C5 C6 H6 . . 120.8 ?
C7 C6 H6 . . 120.8 ?
C6 C7 C8 . . 120.2(10) ?
C6 C7 H7 . . 119.9 ?
C8 C7 H7 . . 119.9 ?
C3 C8 C7 . . 121.4(9) ?
C3 C8 H8 . . 119.3 ?
C7 C8 H8 . . 119.3 ?
C14 C9 C10 . . 119.1(6) ?
C14 C9 C2 . . 122.2(5) ?
C10 C9 C2 . . 118.7(5) ?
C11 C10 C9 . . 120.5(6) ?
C11 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
C12 C11 C10 . . 119.8(6) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
C11 C12 C13 . . 120.0(6) ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C12 C13 C14 . . 120.8(6) ?
C12 C13 H13 . . 119.6 ?
C14 C13 H13 . . 119.6 ?
C13 C14 C9 . . 119.8(6) ?
C13 C14 H14 . . 120.1 ?
C9 C14 H14 . . 120.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N1 2 1.960(5) ?
Pt1 N1 . 1.960(5) ?
Pt1 Cl2 . 2.3177(12) ?
Pt1 Cl2 2 2.3178(12) ?
Pt1 Cl1 . 2.3196(12) ?
Pt1 Cl1 2 2.3196(12) ?
N1 C1 . 1.137(7) ?
C1 C2 . 1.469(7) ?
C2 C9 . 1.522(8) ?
C2 C3 . 1.536(8) ?
C2 H2 . 1.0000 ?
C3 C8 . 1.348(11) ?
C3 C4 . 1.363(10) ?
C4 C5 . 1.406(13) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.350(15) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.360(15) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.400(12) ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
C9 C14 . 1.394(8) ?
C9 C10 . 1.398(8) ?
C10 C11 . 1.389(9) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.379(10) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.383(9) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.383(9) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
