#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/35/2213529.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_2213529
loop_
_publ_author_name
'Bokach, Nadezhda A.'
'Izotova, Yulia A.'
'Haukka, Matti'
_publ_section_title
;
 Bis(benzyltriphenylphosphonium) tetrachloridoplatinate(II)
 trichloromethane disolvate
;
_journal_coeditor_code           SA2042
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1261
_journal_page_last               m1262
_journal_paper_doi               10.1107/S1600536807014328
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C25 H22 P)2 [Pt Cl4], 2C H Cl3'
_chemical_formula_moiety         '2(C25 H22 P +), Cl4 Pt 2-, 2(C H Cl3)'
_chemical_formula_sum            'C52 H46 Cl10 P2 Pt'
_chemical_formula_weight         1282.42
_chemical_name_systematic
;
Bis(benzyltriphenylphosphonium) tetrachloridoplatinate(II) trichloromethane
disolvate
;
_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           SHELXL-97
_cell_angle_alpha                98.287(2)
_cell_angle_beta                 105.042(2)
_cell_angle_gamma                108.9790(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8900(3)
_cell_length_b                   11.2570(4)
_cell_length_c                   13.0180(3)
_cell_measurement_reflns_used    20144
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1281.45(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2004)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25993
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.358
_exptl_absorpt_correction_T_max  0.8214
_exptl_absorpt_correction_T_min  0.7173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.990
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0324
_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)+(0.0187P)²+1.6529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                5484
_reflns_number_total             5866
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sa2042.cif
_cod_data_source_block           I
_cod_database_code               2213529
_cod_database_fobs_code          2213529
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
Pt Pt1 0.0000 0.0000 0.0000 0.01726(6) Uani d S 1
Cl Cl1 0.08797(10) 0.21531(8) 0.09265(7) 0.03016(19) Uani d . 1
Cl Cl2 0.22964(8) -0.00879(8) 0.09059(6) 0.02386(17) Uani d . 1
Cl Cl3 0.38080(15) 0.33536(12) 0.40946(9) 0.0632(4) Uani d . 1
Cl Cl4 0.36914(13) 0.07805(10) 0.41559(8) 0.0525(3) Uani d . 1
Cl Cl5 0.60995(12) 0.25223(10) 0.36280(8) 0.0471(3) Uani d . 1
P P1 0.87313(8) 0.70707(7) 0.25471(6) 0.01473(16) Uani d . 1
C C2 1.0360(3) 0.7803(3) 0.2130(2) 0.0190(6) Uani d . 1
H H2A 1.0004 0.7874 0.1366 0.023 Uiso calc R 1
H H2B 1.0954 0.8692 0.2606 0.023 Uiso calc R 1
C C3 1.1373(3) 0.7049(3) 0.2193(2) 0.0167(6) Uani d . 1
C C4 1.2188(3) 0.6924(3) 0.3199(2) 0.0195(6) Uani d . 1
H H4 1.2200 0.7403 0.3867 0.023 Uiso calc R 1
C C5 1.2978(3) 0.6107(3) 0.3228(3) 0.0219(7) Uani d . 1
H H5 1.3510 0.6014 0.3913 0.026 Uiso calc R 1
C C6 1.2994(4) 0.5423(3) 0.2256(3) 0.0232(7) Uani d . 1
H H6 1.3504 0.4838 0.2274 0.028 Uiso calc R 1
C C7 1.2262(4) 0.5596(3) 0.1261(3) 0.0233(7) Uani d . 1
H H7 1.2310 0.5160 0.0599 0.028 Uiso calc R 1
C C8 1.1457(3) 0.6406(3) 0.1228(2) 0.0209(7) Uani d . 1
H H8 1.0960 0.6521 0.0542 0.025 Uiso calc R 1
C C9 0.9324(3) 0.7172(3) 0.3996(2) 0.0159(6) Uani d . 1
C C10 0.8909(4) 0.6091(3) 0.4411(2) 0.0228(7) Uani d . 1
H H10 0.8339 0.5254 0.3926 0.027 Uiso calc R 1
C C11 0.9332(4) 0.6238(3) 0.5541(3) 0.0288(8) Uani d . 1
H H11 0.9054 0.5497 0.5826 0.035 Uiso calc R 1
C C12 1.0152(4) 0.7451(3) 0.6253(3) 0.0281(8) Uani d . 1
H H12 1.0423 0.7545 0.7024 0.034 Uiso calc R 1
C C13 1.0576(4) 0.8526(3) 0.5839(2) 0.0264(7) Uani d . 1
H H13 1.1147 0.9360 0.6329 0.032 Uiso calc R 1
C C14 1.0175(3) 0.8400(3) 0.4717(2) 0.0211(7) Uani d . 1
H H14 1.0475 0.9143 0.4438 0.025 Uiso calc R 1
C C15 0.7574(3) 0.8011(3) 0.2344(2) 0.0156(6) Uani d . 1
C C16 0.7656(3) 0.8785(3) 0.1597(2) 0.0196(6) Uani d . 1
H H16 0.8320 0.8808 0.1181 0.024 Uiso calc R 1
C C17 0.6767(4) 0.9519(3) 0.1463(2) 0.0219(7) Uani d . 1
H H17 0.6840 1.0061 0.0968 0.026 Uiso calc R 1
C C18 0.5775(4) 0.9466(3) 0.2050(2) 0.0233(7) Uani d . 1
H H18 0.5152 0.9957 0.1944 0.028 Uiso calc R 1
C C19 0.5685(4) 0.8697(3) 0.2792(3) 0.0258(7) Uani d . 1
H H19 0.5003 0.8666 0.3194 0.031 Uiso calc R 1
C C20 0.6583(3) 0.7977(3) 0.2950(3) 0.0223(7) Uani d . 1
H H20 0.6530 0.7461 0.3466 0.027 Uiso calc R 1
C C21 0.7663(3) 0.5395(3) 0.1822(2) 0.0172(6) Uani d . 1
C C22 0.6093(4) 0.4959(3) 0.1384(2) 0.0227(7) Uani d . 1
H H22 0.5607 0.5559 0.1413 0.027 Uiso calc R 1
C C23 0.5238(4) 0.3648(3) 0.0907(3) 0.0282(8) Uani d . 1
H H23 0.4165 0.3344 0.0632 0.034 Uiso calc R 1
C C24 0.5959(4) 0.2790(3) 0.0833(3) 0.0275(7) Uani d . 1
H H24 0.5373 0.1895 0.0502 0.033 Uiso calc R 1
C C25 0.7519(4) 0.3211(3) 0.1234(2) 0.0233(7) Uani d . 1
H H25 0.8000 0.2614 0.1157 0.028 Uiso calc R 1
C C26 0.8376(4) 0.4509(3) 0.1749(2) 0.0189(6) Uani d . 1
H H26 0.9445 0.4797 0.2053 0.023 Uiso calc R 1
C C27 0.4164(4) 0.2048(3) 0.3503(3) 0.0313(8) Uani d . 1
H H27 0.3541 0.1727 0.2707 0.038 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'
P P 0.1023 0.0942 '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
Cl1 Pt1 Cl1 . 2 180.0 ?
Cl1 Pt1 Cl2 . . 89.74(3) yes
Cl1 Pt1 Cl2 2 . 90.26(3) yes
Cl1 Pt1 Cl2 . 2 90.26(3) ?
Cl1 Pt1 Cl2 2 2 89.74(3) ?
Cl2 Pt1 Cl2 . 2 180.00(2) ?
C15 P1 C9 . . 106.05(13) yes
C15 P1 C21 . . 111.02(14) yes
C9 P1 C21 . . 108.51(13) yes
C15 P1 C2 . . 108.15(14) yes
C9 P1 C2 . . 110.16(14) yes
C21 P1 C2 . . 112.75(14) yes
C3 C2 P1 . . 113.3(2) ?
C3 C2 H2A . . 108.9 ?
P1 C2 H2A . . 108.9 ?
C3 C2 H2B . . 108.9 ?
P1 C2 H2B . . 108.9 ?
H2A C2 H2B . . 107.7 ?
C8 C3 C4 . . 118.7(3) ?
C8 C3 C2 . . 119.5(3) ?
C4 C3 C2 . . 121.7(3) ?
C5 C4 C3 . . 120.5(3) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 120.1(3) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C7 C6 C5 . . 119.7(3) ?
C7 C6 H6 . . 120.1 ?
C5 C6 H6 . . 120.1 ?
C6 C7 C8 . . 120.3(3) ?
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
C7 C8 C3 . . 120.4(3) ?
C7 C8 H8 . . 119.8 ?
C3 C8 H8 . . 119.8 ?
C10 C9 C14 . . 119.7(3) ?
C10 C9 P1 . . 122.2(2) ?
C14 C9 P1 . . 118.0(2) ?
C9 C10 C11 . . 119.7(3) ?
C9 C10 H10 . . 120.2 ?
C11 C10 H10 . . 120.2 ?
C12 C11 C10 . . 120.6(3) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C11 C12 C13 . . 119.7(3) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
C12 C13 C14 . . 120.6(3) ?
C12 C13 H13 . . 119.7 ?
C14 C13 H13 . . 119.7 ?
C13 C14 C9 . . 119.7(3) ?
C13 C14 H14 . . 120.2 ?
C9 C14 H14 . . 120.2 ?
C16 C15 C20 . . 119.6(3) ?
C16 C15 P1 . . 120.8(2) ?
C20 C15 P1 . . 119.6(2) ?
C17 C16 C15 . . 119.9(3) ?
C17 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C18 C17 C16 . . 120.2(3) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C17 C18 C19 . . 120.2(3) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C20 C19 C18 . . 120.3(3) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
C19 C20 C15 . . 119.7(3) ?
C19 C20 H20 . . 120.1 ?
C15 C20 H20 . . 120.1 ?
C22 C21 C26 . . 119.6(3) ?
C22 C21 P1 . . 119.2(2) ?
C26 C21 P1 . . 121.0(2) ?
C23 C22 C21 . . 120.1(3) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C24 C23 C22 . . 119.5(3) ?
C24 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
C23 C24 C25 . . 121.2(3) ?
C23 C24 H24 . . 119.4 ?
C25 C24 H24 . . 119.4 ?
C24 C25 C26 . . 119.7(3) ?
C24 C25 H25 . . 120.2 ?
C26 C25 H25 . . 120.2 ?
C25 C26 C21 . . 119.9(3) ?
C25 C26 H26 . . 120.1 ?
C21 C26 H26 . . 120.1 ?
Cl3 C27 Cl4 . . 110.44(19) ?
Cl3 C27 Cl5 . . 110.5(2) ?
Cl4 C27 Cl5 . . 108.4(2) ?
Cl3 C27 H27 . . 109.1 ?
Cl4 C27 H27 . . 109.1 ?
Cl5 C27 H27 . . 109.1 ?
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 Cl1 . 2.3081(8) yes
Pt1 Cl1 2 2.3081(8) ?
Pt1 Cl2 . 2.3126(7) yes
Pt1 Cl2 2 2.3126(7) ?
Cl3 C27 . 1.740(4) ?
Cl4 C27 . 1.760(4) ?
Cl5 C27 . 1.768(4) ?
P1 C15 . 1.792(3) .
P1 C9 . 1.798(3) .
P1 C21 . 1.800(3) ?
P1 C2 . 1.813(3) .
C2 C3 . 1.504(4) .
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C8 . 1.393(4) ?
C3 C4 . 1.401(4) ?
C4 C5 . 1.385(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.389(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.385(4) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.390(4) ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
C9 C10 . 1.387(4) ?
C9 C14 . 1.400(4) ?
C10 C11 . 1.389(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.380(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.381(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.383(4) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.397(4) ?
C15 C20 . 1.404(4) ?
C16 C17 . 1.385(4) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.384(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.388(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.382(5) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 C22 . 1.393(4) ?
C21 C26 . 1.403(4) ?
C22 C23 . 1.390(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.381(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.383(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.385(4) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 H27 . 1.0000 ?
