#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:59:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179434 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/31/4333145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4333145
loop_
_publ_author_name
'Kogut, Elzbieta'
'Tang, Joel A.'
'Lough, Alan J.'
'Widdifield, Cory M.'
'Schurko, Robert W.'
'Fekl, Ulrich'
_publ_section_title
;
 Neutral High-Potential Nickel Triad Bisdithiolenes:  Structure and
 Solid-State NMR Properties of Pt[S2C2(CF3)2]2
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8850
_journal_page_last               8852
_journal_paper_doi               10.1021/ic0614972
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C8 F12 Pt S4'
_chemical_formula_sum            'C8 F12 Pt S4'
_chemical_formula_weight         647.41
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.077(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8285(2)
_cell_length_b                   15.2998(8)
_cell_length_c                   10.2753(6)
_cell_measurement_reflns_used    7856
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.7
_cell_volume                     742.29(7)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2003)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'SHELXTL V6.1'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1(Sheldrick, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7856
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.141
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0317
_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)+(0.0446P)²+0.8214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1050
_reflns_number_total             1305
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0614972sup1.cif
_cod_data_source_block           k0626a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4333145
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_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
Pt1 Pt 0.5000 0.5000 0.5000 0.02485(19) Uani 1 2 d S
S1 S 0.5699(4) 0.64413(12) 0.52987(18) 0.0314(4) Uani 1 1 d .
S2 S 0.8500(4) 0.47741(14) 0.67709(19) 0.0320(4) Uani 1 1 d .
F1 F 1.1621(9) 0.7690(3) 0.6790(5) 0.0434(11) Uani 1 1 d .
F2 F 0.9459(10) 0.7554(3) 0.8418(5) 0.0514(13) Uani 1 1 d .
F3 F 0.7248(9) 0.8023(3) 0.6520(5) 0.0530(13) Uani 1 1 d .
F4 F 1.3881(8) 0.6403(3) 0.8520(4) 0.0495(12) Uani 1 1 d .
F5 F 1.3311(12) 0.5024(2) 0.8715(6) 0.0491(15) Uani 1 1 d .
F6 F 1.0929(9) 0.5925(3) 0.9646(4) 0.0497(11) Uani 1 1 d .
C1 C 0.8348(13) 0.6520(4) 0.6675(6) 0.0284(15) Uani 1 1 d .
C2 C 0.9617(13) 0.5784(4) 0.7314(7) 0.0278(15) Uani 1 1 d .
C3 C 0.9168(16) 0.7448(5) 0.7112(8) 0.0392(19) Uani 1 1 d .
C4 C 1.1946(14) 0.5783(5) 0.8550(7) 0.0358(17) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.0266(3) 0.0197(3) 0.0263(3) -0.00098(13) 0.00092(17) -0.00068(13)
S1 0.0336(9) 0.0219(10) 0.0361(10) -0.0007(7) 0.0014(8) -0.0017(8)
S2 0.0341(9) 0.0275(9) 0.0306(10) 0.0013(8) -0.0017(8) 0.0008(8)
F1 0.042(2) 0.029(3) 0.061(3) -0.003(2) 0.013(2) -0.0115(19)
F2 0.061(3) 0.048(3) 0.048(3) -0.019(2) 0.018(2) -0.015(2)
F3 0.043(2) 0.024(2) 0.088(4) -0.007(2) 0.004(2) 0.0020(19)
F4 0.032(2) 0.064(3) 0.049(3) -0.005(2) 0.000(2) -0.017(2)
F5 0.045(3) 0.052(4) 0.040(3) -0.0021(18) -0.015(2) 0.0099(18)
F6 0.049(2) 0.066(3) 0.034(2) -0.009(2) 0.009(2) -0.010(2)
C1 0.025(3) 0.026(4) 0.033(4) -0.009(3) 0.004(3) -0.009(3)
C2 0.031(3) 0.022(4) 0.030(4) -0.004(3) 0.007(3) -0.007(3)
C3 0.028(4) 0.038(5) 0.051(5) -0.005(4) 0.007(4) -0.004(3)
C4 0.034(4) 0.039(5) 0.032(4) -0.006(3) 0.003(3) -0.007(3)
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'
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_
_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
S2 Pt1 S2 180.0 3_666 .
S2 Pt1 S1 91.48(7) 3_666 .
S2 Pt1 S1 88.52(7) . .
S2 Pt1 S1 88.52(7) 3_666 3_666
S2 Pt1 S1 91.48(7) . 3_666
S1 Pt1 S1 180.0 . 3_666
C1 S1 Pt1 104.4(2) . .
C2 S2 Pt1 105.2(2) . .
C2 C1 C3 124.1(6) . .
C2 C1 S1 121.3(5) . .
C3 C1 S1 114.6(5) . .
C1 C2 C4 125.4(6) . .
C1 C2 S2 120.6(5) . .
C4 C2 S2 114.0(5) . .
F2 C3 F3 107.3(6) . .
F2 C3 F1 107.6(6) . .
F3 C3 F1 105.7(6) . .
F2 C3 C1 112.3(6) . .
F3 C3 C1 111.7(6) . .
F1 C3 C1 111.9(6) . .
F5 C4 F4 107.0(6) . .
F5 C4 F6 107.1(6) . .
F4 C4 F6 106.6(6) . .
F5 C4 C2 111.7(6) . .
F4 C4 C2 112.4(6) . .
F6 C4 C2 111.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S2 2.2360(18) 3_666
Pt1 S2 2.2360(18) .
Pt1 S1 2.2423(18) .
Pt1 S1 2.2423(18) 3_666
S1 C1 1.701(6) .
S2 C2 1.692(6) .
F1 C3 1.346(8) .
F2 C3 1.329(9) .
F3 C3 1.329(9) .
F4 C4 1.337(8) .
F5 C4 1.328(8) .
F6 C4 1.337(8) .
C1 C2 1.380(9) .
C1 C3 1.517(10) .
C2 C4 1.510(9) .
