#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/00/2210005.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_2210005
loop_
_publ_author_name
'Luzyanin, Konstantin V.'
'Haukka, Matti'
'Izotova,  Yulia A.'
'Pombeiro, Armando J.L.'
'Kukushkin,  Vadim Yu.'
_publ_section_title
;
 Triphenylbenzylphosphonium trichloro(propiononitrile)platinate(II)
;
_journal_coeditor_code           SG2047
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1843
_journal_page_last               m1844
_journal_paper_doi               10.1107/S1600536806026456
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C25 H22 P) [Pt Cl3 (C3 H5 N)]'
_chemical_formula_moiety         'C25 H22 P +, C3 H5 Cl3 N Pt -'
_chemical_formula_sum            'C28 H27 Cl3 N P Pt'
_chemical_formula_weight         709.92
_chemical_name_systematic
;
Triphenylbenzylphosphonium trichloro(propiononitrile)platinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7290(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0016(2)
_cell_length_b                   9.0130(2)
_cell_length_c                   30.2234(6)
_cell_measurement_reflns_used    11125
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2723.23(10)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            43536
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    5.523
_exptl_absorpt_correction_T_max  0.6396
_exptl_absorpt_correction_T_min  0.4173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0537
_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)+(0.0228P)²+2.2335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                4944
_reflns_number_total             6249
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sg2047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210005
_cod_database_fobs_code          2210005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.958247(13) 0.486041(15) 0.156111(5) 0.01993(6) Uani d . 1
Cl Cl1 0.99731(9) 0.41816(10) 0.08491(3) 0.0231(2) Uani d . 1
Cl Cl2 1.15691(9) 0.61604(11) 0.16039(4) 0.0293(2) Uani d . 1
Cl Cl3 0.75398(9) 0.36889(11) 0.15203(4) 0.0323(2) Uani d . 1
P P1 0.52710(9) 0.82035(10) 0.09305(3) 0.0172(2) Uani d . 1
N N1 0.9277(3) 0.5403(4) 0.21834(12) 0.0267(8) Uani d . 1
C C1 0.9122(4) 0.5723(5) 0.25395(16) 0.0318(10) Uani d . 1
C C2 0.8931(4) 0.6127(5) 0.30024(15) 0.0403(12) Uani d . 1
H H2A 0.8010 0.5862 0.3084 0.048 Uiso calc R 1
H H2B 0.9031 0.7214 0.3035 0.048 Uiso calc R 1
C C3 0.9913(5) 0.5360(5) 0.33152(16) 0.0463(12) Uani d . 1
H H3A 0.9784 0.4284 0.3296 0.069 Uiso calc R 1
H H3B 0.9766 0.5691 0.3619 0.069 Uiso calc R 1
H H3C 1.0828 0.5608 0.3234 0.069 Uiso calc R 1
C C4 0.5226(3) 0.6990(4) 0.14085(13) 0.0198(9) Uani d . 1
H H4A 0.4330 0.6529 0.1422 0.024 Uiso calc R 1
H H4B 0.5890 0.6186 0.1376 0.024 Uiso calc R 1
C C5 0.5526(4) 0.7813(4) 0.18350(13) 0.0195(8) Uani d . 1
C C6 0.4489(4) 0.8333(4) 0.20887(13) 0.0241(9) Uani d . 1
H H6 0.3590 0.8118 0.2000 0.029 Uiso calc R 1
C C7 0.4744(4) 0.9153(4) 0.24650(14) 0.0291(10) Uani d . 1
H H7 0.4024 0.9485 0.2638 0.035 Uiso calc R 1
C C8 0.6048(4) 0.9494(4) 0.25927(14) 0.0285(10) Uani d . 1
H H8 0.6225 1.0085 0.2848 0.034 Uiso calc R 1
C C9 0.7087(4) 0.8972(4) 0.23478(14) 0.0290(10) Uani d . 1
H H9 0.7983 0.9197 0.2437 0.035 Uiso calc R 1
C C10 0.6838(4) 0.8121(4) 0.19709(14) 0.0253(9) Uani d . 1
H H10 0.7562 0.7750 0.1807 0.030 Uiso calc R 1
C C11 0.4393(3) 0.9906(4) 0.10293(13) 0.0190(8) Uani d . 1
C C12 0.3253(4) 1.0275(4) 0.07745(14) 0.0223(9) Uani d . 1
H H12 0.2921 0.9615 0.0552 0.027 Uiso calc R 1
C C13 0.2613(4) 1.1606(4) 0.08484(15) 0.0288(10) Uani d . 1
H H13 0.1838 1.1859 0.0675 0.035 Uiso calc R 1
C C14 0.3083(4) 1.2570(4) 0.11696(14) 0.0255(10) Uani d . 1
H H14 0.2627 1.3476 0.1221 0.031 Uiso calc R 1
C C15 0.4227(4) 1.2213(4) 0.14188(14) 0.0238(9) Uani d . 1
H H15 0.4558 1.2881 0.1639 0.029 Uiso calc R 1
C C16 0.4884(4) 1.0896(4) 0.13484(13) 0.0207(9) Uani d . 1
H H16 0.5672 1.0663 0.1517 0.025 Uiso calc R 1
C C17 0.4496(3) 0.7260(4) 0.04672(13) 0.0164(8) Uani d . 1
C C18 0.5098(3) 0.7266(4) 0.00596(12) 0.0192(9) Uani d . 1
H H18 0.5957 0.7699 0.0031 0.023 Uiso calc R 1
C C19 0.4442(4) 0.6638(4) -0.03052(13) 0.0201(9) Uani d . 1
H H19 0.4853 0.6639 -0.0585 0.024 Uiso calc R 1
C C20 0.3194(4) 0.6012(4) -0.02630(13) 0.0226(9) Uani d . 1
H H20 0.2738 0.5608 -0.0515 0.027 Uiso calc R 1
C C21 0.2602(4) 0.5969(4) 0.01466(14) 0.0238(9) Uani d . 1
H H21 0.1752 0.5514 0.0175 0.029 Uiso calc R 1
C C22 0.3249(3) 0.6586(4) 0.05114(13) 0.0199(8) Uani d . 1
H H22 0.2848 0.6553 0.0792 0.024 Uiso calc R 1
C C23 0.6956(3) 0.8669(4) 0.07999(12) 0.0158(8) Uani d . 1
C C24 0.7953(3) 0.7581(4) 0.08162(13) 0.0214(9) Uani d . 1
H H24 0.7760 0.6615 0.0922 0.026 Uiso calc R 1
C C25 0.9220(4) 0.7920(4) 0.06771(14) 0.0257(9) Uani d . 1
H H25 0.9898 0.7182 0.0686 0.031 Uiso calc R 1
C C26 0.9503(4) 0.9321(4) 0.05255(13) 0.0243(9) Uani d . 1
H H26 1.0373 0.9539 0.0425 0.029 Uiso calc R 1
C C27 0.8531(4) 1.0415(4) 0.05181(14) 0.0289(10) Uani d . 1
H H27 0.8739 1.1388 0.0420 0.035 Uiso calc R 1
C C28 0.7257(4) 1.0085(4) 0.06535(14) 0.0251(9) Uani d . 1
H H28 0.6585 1.0831 0.0646 0.030 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'
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
_geom_angle_publ_flag
N1 Pt1 Cl1 178.41(9) yes
N1 Pt1 Cl3 90.11(10) ?
Cl1 Pt1 Cl3 90.20(4) ?
N1 Pt1 Cl2 88.78(10) ?
Cl1 Pt1 Cl2 90.99(3) ?
Cl3 Pt1 Cl2 176.80(3) yes
C23 P1 C17 109.03(17) ?
C23 P1 C11 107.71(16) yes
C17 P1 C11 109.42(17) ?
C23 P1 C4 111.25(16) ?
C17 P1 C4 108.39(17) yes
C11 P1 C4 111.01(17) ?
C1 N1 Pt1 178.9(4) yes
N1 C1 C2 179.5(5) ?
C1 C2 C3 112.5(4) ?
C1 C2 H2A 109.1 ?
C3 C2 H2A 109.1 ?
C1 C2 H2B 109.1 ?
C3 C2 H2B 109.1 ?
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 ?
C5 C4 P1 112.0(2) yes
C5 C4 H4A 109.2 ?
P1 C4 H4A 109.2 ?
C5 C4 H4B 109.2 ?
P1 C4 H4B 109.2 ?
H4A C4 H4B 107.9 ?
C6 C5 C10 118.9(4) ?
C6 C5 C4 120.3(3) ?
C10 C5 C4 120.7(3) ?
C7 C6 C5 121.0(4) ?
C7 C6 H6 119.5 ?
C5 C6 H6 119.5 ?
C6 C7 C8 120.0(4) ?
C6 C7 H7 120.0 ?
C8 C7 H7 120.0 ?
C9 C8 C7 119.6(4) ?
C9 C8 H8 120.2 ?
C7 C8 H8 120.2 ?
C8 C9 C10 120.7(4) ?
C8 C9 H9 119.7 ?
C10 C9 H9 119.7 ?
C9 C10 C5 119.7(4) ?
C9 C10 H10 120.1 ?
C5 C10 H10 120.1 ?
C16 C11 C12 119.6(3) ?
C16 C11 P1 119.9(3) ?
C12 C11 P1 120.4(3) ?
C13 C12 C11 119.5(4) ?
C13 C12 H12 120.3 ?
C11 C12 H12 120.3 ?
C14 C13 C12 120.9(4) ?
C14 C13 H13 119.6 ?
C12 C13 H13 119.6 ?
C13 C14 C15 119.6(3) ?
C13 C14 H14 120.2 ?
C15 C14 H14 120.2 ?
C16 C15 C14 120.4(4) ?
C16 C15 H15 119.8 ?
C14 C15 H15 119.8 ?
C15 C16 C11 120.0(4) ?
C15 C16 H16 120.0 ?
C11 C16 H16 120.0 ?
C18 C17 C22 120.0(3) ?
C18 C17 P1 120.1(3) ?
C22 C17 P1 119.8(3) ?
C19 C18 C17 119.8(3) ?
C19 C18 H18 120.1 ?
C17 C18 H18 120.1 ?
C20 C19 C18 120.1(4) ?
C20 C19 H19 120.0 ?
C18 C19 H19 120.0 ?
C19 C20 C21 120.4(4) ?
C19 C20 H20 119.8 ?
C21 C20 H20 119.8 ?
C22 C21 C20 119.9(3) ?
C22 C21 H21 120.0 ?
C20 C21 H21 120.0 ?
C21 C22 C17 119.8(4) ?
C21 C22 H22 120.1 ?
C17 C22 H22 120.1 ?
C28 C23 C24 119.7(3) ?
C28 C23 P1 120.0(3) ?
C24 C23 P1 120.1(3) ?
C25 C24 C23 119.6(3) ?
C25 C24 H24 120.2 ?
C23 C24 H24 120.2 ?
C26 C25 C24 120.3(3) ?
C26 C25 H25 119.9 ?
C24 C25 H25 119.9 ?
C25 C26 C27 120.5(4) ?
C25 C26 H26 119.8 ?
C27 C26 H26 119.8 ?
C28 C27 C26 119.7(4) ?
C28 C27 H27 120.2 ?
C26 C27 H27 120.2 ?
C27 C28 C23 120.2(3) ?
C27 C28 H28 119.9 ?
C23 C28 H28 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N1 1.976(4) yes
Pt1 Cl1 2.2822(10) yes
Pt1 Cl3 2.2997(9) yes
Pt1 Cl2 2.3069(9) yes
P1 C23 1.793(3) yes
P1 C17 1.794(4) yes
P1 C11 1.798(3) yes
P1 C4 1.814(4) yes
N1 C1 1.129(5) yes
C1 C2 1.464(6) yes
C2 C3 1.510(6) ?
C2 H2A 0.9900 ?
C2 H2B 0.9900 ?
C3 H3A 0.9800 ?
C3 H3B 0.9800 ?
C3 H3C 0.9800 ?
C4 C5 1.510(5) yes
C4 H4A 0.9900 ?
C4 H4B 0.9900 ?
C5 C6 1.390(5) ?
C5 C10 1.391(5) ?
C6 C7 1.374(5) ?
C6 H6 0.9500 ?
C7 C8 1.383(5) ?
C7 H7 0.9500 ?
C8 C9 1.377(6) ?
C8 H8 0.9500 ?
C9 C10 1.390(5) ?
C9 H9 0.9500 ?
C10 H10 0.9500 ?
C11 C16 1.392(5) ?
C11 C12 1.396(5) ?
C12 C13 1.382(5) ?
C12 H12 0.9500 ?
C13 C14 1.375(5) ?
C13 H13 0.9500 ?
C14 C15 1.389(5) ?
C14 H14 0.9500 ?
C15 C16 1.376(5) ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C17 C18 1.387(5) ?
C17 C22 1.398(5) ?
C18 C19 1.387(5) ?
C18 H18 0.9500 ?
C19 C20 1.379(5) ?
C19 H19 0.9500 ?
C20 C21 1.389(5) ?
C20 H20 0.9500 ?
C21 C22 1.379(5) ?
C21 H21 0.9500 ?
C22 H22 0.9500 ?
C23 C28 1.387(5) ?
C23 C24 1.398(5) ?
C24 C25 1.381(5) ?
C24 H24 0.9500 ?
C25 C26 1.376(5) ?
C25 H25 0.9500 ?
C26 C27 1.385(5) ?
C26 H26 0.9500 ?
C27 C28 1.383(5) ?
C27 H27 0.9500 ?
C28 H28 0.9500 ?
