#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/13/2211318.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_2211318
loop_
_publ_author_name
'Rivera, Guillermina'
'Torrens, Hugo'
'Bernès, Sylvain'
_publ_section_title
'[(1,2:5,6-η)-Cycloocta-1,5-diene]bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiolato]platinum(II)'
_journal_coeditor_code           CF2063
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3287
_journal_page_last               m3288
_journal_paper_doi               10.1107/S1600536806044436
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pt (C7 F7 S)2 (C8 H12)]'
_chemical_formula_moiety         'C22 H12 F14 Pt S2'
_chemical_formula_sum            'C22 H12 F14 Pt S2'
_chemical_formula_weight         801.53
_chemical_name_systematic
;
[(1,2:5,6-η)-Cycloocta-1,5-diene]bis[2,3,5,6-tetrafluoro-4-
(trifluoromethyl)benzenethiolato]platinum(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 131.392(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4374(15)
_cell_length_b                   12.9716(10)
_cell_length_c                   13.3604(11)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      4.69
_cell_volume                     2397.1(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2θ/ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4611
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.148
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.833
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0237P)²+4.9564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                2908
_reflns_number_total             3499
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf2063.cif
_cod_data_source_block           I
_cod_original_cell_volume        2397.1(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211318
_cod_database_fobs_code          2211318
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.5000 0.516046(16) 0.7500 0.04292(8) Uani d S 1 . .
S S1 0.59287(9) 0.39631(8) 0.92142(10) 0.0572(3) Uani d . 1 . .
C C1 0.6158(3) 0.2910(3) 0.8632(4) 0.0443(8) Uani d . 1 . .
C C2 0.6424(3) 0.3002(3) 0.7878(5) 0.0535(10) Uani d . 1 . .
F F2 0.6521(3) 0.3941(2) 0.7557(4) 0.0850(10) Uani d . 1 . .
C C3 0.6592(3) 0.2163(4) 0.7439(5) 0.0583(11) Uani d . 1 . .
F F3 0.6821(3) 0.2338(3) 0.6684(4) 0.0948(11) Uani d . 1 . .
C C4 0.6510(3) 0.1171(4) 0.7719(4) 0.0571(11) Uani d . 1 A .
C C5 0.6286(3) 0.1071(3) 0.8518(4) 0.0553(10) Uani d . 1 . .
F F5 0.6201(3) 0.0131(2) 0.8848(4) 0.0868(11) Uani d . 1 . .
C C6 0.6117(3) 0.1920(3) 0.8953(4) 0.0480(9) Uani d . 1 . .
F F6 0.5886(2) 0.1756(2) 0.9705(3) 0.0743(8) Uani d . 1 . .
C C7 0.6629(4) 0.0237(4) 0.7174(5) 0.090(2) Uani d D 1 . .
C C8 0.3890(4) 0.6344(4) 0.6222(5) 0.0706(14) Uani d . 1 . .
H H8A 0.3241 0.6073 0.5500 0.085 Uiso calc R 1 . .
C C9 0.3934(6) 0.7149(6) 0.7047(8) 0.110(3) Uani d . 1 . .
H H9A 0.4016 0.7810 0.6792 0.132 Uiso calc R 1 . .
H H9B 0.3312 0.7165 0.6814 0.132 Uiso calc R 1 . .
C C10 0.4679(7) 0.7061(6) 0.8491(8) 0.125(3) Uani d . 1 . .
H H10A 0.4370 0.6855 0.8830 0.150 Uiso calc R 1 . .
H H10B 0.4955 0.7740 0.8850 0.150 Uiso calc R 1 . .
C C11 0.5496(4) 0.6318(4) 0.9027(5) 0.0715(14) Uani d . 1 . .
H H11A 0.5788 0.6025 0.9898 0.086 Uiso calc R 1 . .
F F711 0.7088(13) 0.0414(8) 0.6767(18) 0.192(8) Uani d PDU 0.671(16) A 1
F F721 0.5801(6) -0.0183(9) 0.6238(10) 0.211(11) Uani d PDU 0.671(16) A 1
F F731 0.7128(6) -0.0501(5) 0.8053(7) 0.089(3) Uani d PDU 0.671(16) A 1
F F712 0.7534(7) 0.008(3) 0.785(2) 0.29(3) Uani d PDU 0.329(16) A 2
F F722 0.6260(16) 0.0472(12) 0.5967(12) 0.118(7) Uani d PDU 0.329(16) A 2
F F732 0.615(2) -0.0560(12) 0.700(3) 0.212(19) Uani d PDU 0.329(16) A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -2 -2
3 -1 1
0 4 0
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
C11 Pt1 C8 . . 81.1(2) yes
C11 Pt1 C11 . 2_656 93.3(3) yes
C8 Pt1 C8 2_656 . 91.4(3) yes
C8 Pt1 S1 . . 158.78(16) yes
C8 Pt1 S1 2_656 . 90.04(15) yes
C11 Pt1 S1 . . 87.63(15) yes
C11 Pt1 S1 . 2_656 163.48(17) yes
S1 Pt1 S1 2_656 . 96.15(5) yes
C1 S1 Pt1 . . 108.63(13) yes
C11 Pt1 C8 . 2_656 36.5(2) ?
C11 Pt1 C8 2_656 2_656 81.1(2) ?
C11 Pt1 C8 2_656 . 36.5(2) ?
C8 Pt1 S1 . 2_656 90.04(15) ?
C11 Pt1 S1 2_656 2_656 87.63(15) ?
C8 Pt1 S1 2_656 2_656 158.78(16) ?
C11 Pt1 S1 2_656 . 163.48(17) ?
C6 C1 C2 . . 115.3(4) ?
C6 C1 S1 . . 120.7(3) ?
C2 C1 S1 . . 124.0(3) ?
F2 C2 C3 . . 118.1(4) ?
F2 C2 C1 . . 119.8(4) ?
C3 C2 C1 . . 122.2(4) ?
F3 C3 C2 . . 117.4(4) ?
F3 C3 C4 . . 120.4(4) ?
C2 C3 C4 . . 122.2(4) ?
C3 C4 C5 . . 116.1(4) ?
C3 C4 C7 . . 123.1(4) ?
C5 C4 C7 . . 120.8(5) ?
F5 C5 C6 . . 118.8(4) ?
F5 C5 C4 . . 119.9(4) ?
C6 C5 C4 . . 121.2(4) ?
F6 C6 C1 . . 119.5(4) ?
F6 C6 C5 . . 117.6(4) ?
C1 C6 C5 . . 122.9(4) ?
F721 C7 F711 . . 110.5(9) ?
F721 C7 F731 . . 103.8(7) ?
F711 C7 F731 . . 103.9(7) ?
F732 C7 F712 . . 114.8(14) ?
F732 C7 F722 . . 103.3(11) ?
F712 C7 F722 . . 106.4(12) ?
F732 C7 C4 . . 115.9(10) ?
F712 C7 C4 . . 108.8(10) ?
F721 C7 C4 . . 110.6(6) ?
F711 C7 C4 . . 114.0(7) ?
F722 C7 C4 . . 106.6(8) ?
F731 C7 C4 . . 113.4(5) ?
C11 C8 C9 2_656 . 123.3(6) ?
C11 C8 Pt1 2_656 . 71.3(3) ?
C9 C8 Pt1 . . 110.5(4) ?
C11 C8 H8A 2_656 . 114.6 ?
C9 C8 H8A . . 114.6 ?
Pt1 C8 H8A . . 114.6 ?
C10 C9 C8 . . 118.1(5) ?
C10 C9 H9A . . 107.8 ?
C8 C9 H9A . . 107.8 ?
C10 C9 H9B . . 107.8 ?
C8 C9 H9B . . 107.8 ?
H9A C9 H9B . . 107.1 ?
C9 C10 C11 . . 116.7(5) ?
C9 C10 H10A . . 108.1 ?
C11 C10 H10A . . 108.1 ?
C9 C10 H10B . . 108.1 ?
C11 C10 H10B . . 108.1 ?
H10A C10 H10B . . 107.3 ?
C8 C11 C10 2_656 . 126.3(6) ?
C8 C11 Pt1 2_656 . 72.2(3) ?
C10 C11 Pt1 . . 109.0(4) ?
C8 C11 H11A 2_656 . 113.8 ?
C10 C11 H11A . . 113.8 ?
Pt1 C11 H11A . . 113.8 ?
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 S1 . 2.3245(11) yes
Pt1 C8 . 2.200(5) yes
Pt1 C11 . 2.188(4) yes
Pt1 C11 2_656 2.188(4) ?
Pt1 C8 2_656 2.200(5) ?
Pt1 S1 2_656 2.3245(11) ?
S1 C1 . 1.756(4) ?
C1 C6 . 1.372(6) ?
C1 C2 . 1.387(6) ?
C2 F2 . 1.342(5) ?
C2 C3 . 1.365(7) ?
C3 F3 . 1.346(5) ?
C3 C4 . 1.376(7) ?
C4 C5 . 1.384(6) ?
C4 C7 . 1.502(7) ?
C5 F5 . 1.340(5) ?
C5 C6 . 1.374(6) ?
C6 F6 . 1.343(5) ?
C7 F732 . 1.277(9) ?
C7 F712 . 1.283(9) ?
C7 F721 . 1.291(8) ?
C7 F711 . 1.293(8) ?
C7 F722 . 1.306(8) ?
C7 F731 . 1.310(7) ?
C8 C11 2_656 1.376(8) yes
C8 C9 . 1.481(8) ?
C8 H8A . 0.980 ?
C9 C10 . 1.455(10) ?
C9 H9A . 0.970 ?
C9 H9B . 0.970 ?
C10 C11 . 1.511(8) ?
C10 H10A . 0.970 ?
C10 H10B . 0.970 ?
C11 C8 2_656 1.376(8) ?
C11 H11A . 0.980 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C11 Pt1 S1 C1 . . -159.3(2)
C11 Pt1 S1 C1 2_656 . -65.7(5)
C8 Pt1 S1 C1 2_656 . -122.8(2)
C8 Pt1 S1 C1 . . 143.1(4)
S1 Pt1 S1 C1 2_656 . 36.84(14)
Pt1 S1 C1 C6 . . -138.8(3)
Pt1 S1 C1 C2 . . 43.7(4)
C6 C1 C2 F2 . . -177.5(4)
S1 C1 C2 F2 . . 0.1(6)
C6 C1 C2 C3 . . 2.7(7)
S1 C1 C2 C3 . . -179.7(4)
F2 C2 C3 F3 . . -1.5(7)
C1 C2 C3 F3 . . 178.3(4)
F2 C2 C3 C4 . . 180.0(5)
C1 C2 C3 C4 . . -0.2(8)
F3 C3 C4 C5 . . 179.1(4)
C2 C3 C4 C5 . . -2.5(7)
F3 C3 C4 C7 . . -2.4(8)
C2 C3 C4 C7 . . 176.0(5)
C3 C4 C5 F5 . . -179.4(5)
C7 C4 C5 F5 . . 2.0(7)
C3 C4 C5 C6 . . 2.6(7)
C7 C4 C5 C6 . . -175.9(4)
C2 C1 C6 F6 . . 178.6(4)
S1 C1 C6 F6 . . 0.9(6)
C2 C1 C6 C5 . . -2.6(6)
S1 C1 C6 C5 . . 179.7(4)
F5 C5 C6 F6 . . 0.8(7)
C4 C5 C6 F6 . . 178.8(4)
F5 C5 C6 C1 . . -178.0(4)
C4 C5 C6 C1 . . 0.0(7)
C3 C4 C7 F732 . . -150.5(17)
C5 C4 C7 F732 . . 28.0(17)
C3 C4 C7 F712 . . 78(2)
C5 C4 C7 F712 . . -103.3(19)
C3 C4 C7 F721 . . -105.6(10)
C5 C4 C7 F721 . . 72.8(10)
C3 C4 C7 F711 . . 19.6(11)
C5 C4 C7 F711 . . -162.0(10)
C3 C4 C7 F722 . . -36.1(12)
C5 C4 C7 F722 . . 142.3(11)
C3 C4 C7 F731 . . 138.2(6)
C5 C4 C7 F731 . . -43.3(8)
C11 Pt1 C8 C11 . 2_656 108.0(4)
C8 Pt1 C8 C11 2_656 2_656 72.9(3)
S1 Pt1 C8 C11 2_656 2_656 -86.0(3)
S1 Pt1 C8 C11 . 2_656 166.7(3)
C11 Pt1 C8 C9 . . -11.4(5)
C11 Pt1 C8 C9 2_656 . -119.5(7)
C8 Pt1 C8 C9 2_656 . -46.6(5)
S1 Pt1 C8 C9 2_656 . 154.6(5)
S1 Pt1 C8 C9 . . 47.3(8)
C11 C8 C9 C10 2_656 . -78.7(10)
Pt1 C8 C9 C10 . . 1.8(10)
C8 C9 C10 C11 . . 15.0(12)
C9 C10 C11 C8 . 2_656 57.9(11)
C9 C10 C11 Pt1 . . -23.5(10)
C11 Pt1 C11 C8 2_656 2_656 -70.2(3)
C8 Pt1 C11 C8 . 2_656 -104.8(4)
S1 Pt1 C11 C8 2_656 2_656 -163.0(4)
S1 Pt1 C11 C8 . 2_656 93.3(3)
C11 Pt1 C11 C10 2_656 . 52.9(5)
C8 Pt1 C11 C10 2_656 . 123.1(6)
C8 Pt1 C11 C10 . . 18.4(5)
S1 Pt1 C11 C10 2_656 . -39.9(9)
S1 Pt1 C11 C10 . . -143.6(5)
