#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/79/4067923.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4067923
loop_
_publ_author_name
'Bonnington, Kevin J.'
'Zhang, Fenbao'
'Moustafa, Mahmoud M. Abd Rabo'
'Cooper, Benjamin F. T.'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Activation of Anisole by Organoplatinum(II) Complexes: Evidence for
 Rate-Determining C--H Activation
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              306
_journal_paper_doi               10.1021/om200922a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C12 H8 F6 N2 O6 Pt S2'
_chemical_formula_sum            'C12 H8 F6 N2 O6 Pt S2'
_chemical_formula_weight         649.41
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.923(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.341(5)
_cell_length_b                   15.255(5)
_cell_length_c                   9.055(5)
_cell_measurement_reflns_used    2629
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.72
_cell_volume                     1709.6(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1006
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18225
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    8.552
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.835
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2033
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.766
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0349
_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)+(0.0861P)²+1.0089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                1728
_reflns_number_total             2033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200922a_si_001.cif
_cod_data_source_block           11b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4067923
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_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
_atom_site_disorder_group
S01 S -0.58432(14) 0.19453(11) -0.53612(18) 0.0243(3) Uani 1 1 d . .
F01 F -0.3725(4) 0.2003(4) -0.4152(6) 0.0500(12) Uani 1 1 d . .
F02 F -0.4419(4) 0.0848(3) -0.3541(5) 0.0495(12) Uani 1 1 d . .
O03 O -0.6584(4) 0.1246(4) -0.5901(5) 0.0354(11) Uani 1 1 d . .
O01 O -0.5898(4) 0.2338(3) -0.3890(5) 0.0243(9) Uani 1 1 d . .
F03 F -0.4401(4) 0.0994(3) -0.5902(5) 0.0505(12) Uani 1 1 d . .
O02 O -0.5804(4) 0.2584(3) -0.6492(5) 0.0361(12) Uani 1 1 d . .
C11 C -0.4507(6) 0.1412(6) -0.4702(8) 0.0353(16) Uani 1 1 d . .
Pt1 Pt -0.5000 0.33385(2) -0.2500 0.01966(13) Uani 0.984(2) 2 d SPD 1
Pt1B Pt -0.5000 0.6686(14) -0.2500 0.020(8) Uani 0.016(2) 2 d SPD 2
N01 N -0.4185(4) 0.4320(3) -0.1147(5) 0.0194(10) Uani 0.984(2) 1 d PD 1
C05 C -0.3341(5) 0.4251(4) 0.0234(7) 0.0240(13) Uani 0.984(2) 1 d PD 1
H05 H -0.3087 0.3684 0.0637 0.029 Uiso 0.984(2) 1 calc PR 1
C04 C -0.2829(5) 0.4977(4) 0.1088(7) 0.0246(13) Uani 0.984(2) 1 d PD 1
H04 H -0.2241 0.4910 0.2077 0.030 Uiso 0.984(2) 1 calc PR 1
C03 C -0.3177(5) 0.5799(4) 0.0498(7) 0.0250(13) Uani 0.984(2) 1 d PD 1
H03 H -0.2826 0.6306 0.1068 0.030 Uiso 0.984(2) 1 calc PR 1
C02 C -0.4042(5) 0.5882(4) -0.0933(7) 0.0248(13) Uani 0.984(2) 1 d PD 1
H02 H -0.4290 0.6446 -0.1359 0.030 Uiso 0.984(2) 1 calc PR 1
C01 C -0.4540(5) 0.5136(4) -0.1735(6) 0.0194(12) Uani 0.984(2) 1 d PD 1
N01B N -0.416(3) 0.572(3) -0.112(5) 0.0194(10) Uani 0.016(2) 1 d PD 2
C05B C -0.332(3) 0.582(6) 0.026(5) 0.0240(13) Uani 0.016(2) 1 d PD 2
H05B H -0.3097 0.6400 0.0624 0.029 Uiso 0.016(2) 1 calc PR 2
C04B C -0.278(6) 0.512(8) 0.116(9) 0.0246(13) Uani 0.016(2) 1 d PD 2
H04B H -0.2191 0.5214 0.2133 0.030 Uiso 0.016(2) 1 calc PR 2
C03B C -0.310(9) 0.429(7) 0.063(14) 0.0250(13) Uani 0.016(2) 1 d PD 2
H03B H -0.2730 0.3794 0.1224 0.030 Uiso 0.016(2) 1 calc PR 2
C02B C -0.398(9) 0.417(4) -0.078(15) 0.0248(13) Uani 0.016(2) 1 d PD 2
H02B H -0.4217 0.3591 -0.1149 0.030 Uiso 0.016(2) 1 calc PR 2
C01B C -0.449(7) 0.489(2) -0.166(10) 0.0194(12) Uani 0.016(2) 1 d PD 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O03 S01 O02 118.4(3) . .
O03 S01 O01 110.6(3) . .
O02 S01 O01 113.2(3) . .
O03 S01 C11 104.2(4) . .
O02 S01 C11 104.1(3) . .
O01 S01 C11 104.6(3) . .
S01 O01 Pt1 129.5(3) . .
S01 O02 Pt1B 151.8(4) . 5_464
F03 C11 F01 109.2(6) . .
F03 C11 F02 109.5(7) . .
F01 C11 F02 108.6(6) . .
F03 C11 S01 109.7(5) . .
F01 C11 S01 110.6(6) . .
F02 C11 S01 109.3(5) . .
N01 Pt1 N01 81.9(3) . 2_454
N01 Pt1 O01 177.77(19) . .
N01 Pt1 O01 97.1(2) 2_454 .
N01 Pt1 O01 97.1(2) . 2_454
N01 Pt1 O01 177.77(19) 2_454 2_454
O01 Pt1 O01 84.1(2) . 2_454
N01B Pt1B N01B 84(3) 2_454 .
N01B Pt1B O02 113.7(14) 2_454 5_464
N01B Pt1B O02 115.6(14) . 5_464
N01B Pt1B O02 115.6(14) 2_454 6_566
N01B Pt1B O02 113.7(14) . 6_566
O02 Pt1B O02 111.9(11) 5_464 6_566
C05 N01 C01 118.9(5) . .
C05 N01 Pt1 126.5(4) . .
C01 N01 Pt1 114.6(4) . .
N01 C05 C04 122.0(6) . .
N01 C05 H05 119.0 . .
C04 C05 H05 119.0 . .
C03 C04 C05 119.4(6) . .
C03 C04 H04 120.3 . .
C05 C04 H04 120.3 . .
C04 C03 C02 119.4(6) . .
C04 C03 H03 120.3 . .
C02 C03 H03 120.3 . .
C01 C02 C03 119.2(6) . .
C01 C02 H02 120.4 . .
C03 C02 H02 120.4 . .
N01 C01 C02 121.1(5) . .
N01 C01 C01 114.4(3) . 2_454
C02 C01 C01 124.4(4) . 2_454
C05B N01B C01B 119(2) . .
C05B N01B Pt1B 125(3) . .
C01B N01B Pt1B 116(2) . .
N01B C05B C04B 122(3) . .
N01B C05B H05B 118.9 . .
C04B C05B H05B 118.9 . .
C03B C04B C05B 119(3) . .
C03B C04B H04B 120.4 . .
C05B C04B H04B 120.4 . .
C04B C03B C02B 119(3) . .
C04B C03B H03B 120.3 . .
C02B C03B H03B 120.3 . .
C03B C02B C01B 120(3) . .
C03B C02B H02B 120.2 . .
C01B C02B H02B 120.2 . .
N01B C01B C02B 121(3) . .
N01B C01B C01B 112(3) . 2_454
C02B C01B C01B 127(3) . 2_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S01 O03 1.412(5) .
S01 O02 1.429(5) .
S01 O01 1.487(4) .
S01 C11 1.844(8) .
F01 C11 1.326(10) .
F02 C11 1.330(9) .
O01 Pt1 2.054(4) .
F03 C11 1.313(8) .
O02 Pt1B 1.988(14) 5_464
Pt1 N01 1.982(5) .
Pt1 N01 1.982(5) 2_454
Pt1 O01 2.054(4) 2_454
Pt1B N01B 1.984(19) 2_454
Pt1B N01B 1.984(19) .
Pt1B O02 1.988(14) 5_464
Pt1B O02 1.988(14) 6_566
N01 C05 1.339(8) .
N01 C01 1.368(8) .
C05 C04 1.378(9) .
C05 H05 0.9500 .
C04 C03 1.374(9) .
C04 H04 0.9500 .
C03 C02 1.382(9) .
C03 H03 0.9500 .
C02 C01 1.380(9) .
C02 H02 0.9500 .
C01 C01 1.467(11) 2_454
N01B C05B 1.34(2) .
N01B C01B 1.37(2) .
C05B C04B 1.38(2) .
C05B H05B 0.9500 .
C04B C03B 1.37(2) .
C04B H04B 0.9500 .
C03B C02B 1.38(2) .
C03B H03B 0.9500 .
C02B C01B 1.38(2) .
C02B H02B 0.9500 .
C01B C01B 1.62(17) 2_454
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O03 S01 O01 Pt1 177.7(3) . .
O02 S01 O01 Pt1 -46.6(5) . .
C11 S01 O01 Pt1 66.1(4) . .
O03 S01 O02 Pt1B -131.0(12) . 5_464
O01 S01 O02 Pt1B 97.0(12) . 5_464
C11 S01 O02 Pt1B -15.9(13) . 5_464
O03 S01 C11 F03 59.8(6) . .
O02 S01 C11 F03 -64.9(6) . .
O01 S01 C11 F03 176.0(5) . .
O03 S01 C11 F01 -179.7(5) . .
O02 S01 C11 F01 55.5(5) . .
O01 S01 C11 F01 -63.5(5) . .
O03 S01 C11 F02 -60.3(6) . .
O02 S01 C11 F02 175.0(5) . .
O01 S01 C11 F02 56.0(6) . .
S01 O01 Pt1 N01 142(4) . .
S01 O01 Pt1 N01 80.3(4) . 2_454
S01 O01 Pt1 O01 -97.7(4) . 2_454
N01 Pt1 N01 C05 -179.2(6) 2_454 .
O01 Pt1 N01 C05 119(4) . .
O01 Pt1 N01 C05 -1.2(5) 2_454 .
N01 Pt1 N01 C01 0.1(3) 2_454 .
O01 Pt1 N01 C01 -62(5) . .
O01 Pt1 N01 C01 178.1(4) 2_454 .
C01 N01 C05 C04 0.8(9) . .
Pt1 N01 C05 C04 -179.9(5) . .
N01 C05 C04 C03 -1.3(10) . .
C05 C04 C03 C02 0.8(9) . .
C04 C03 C02 C01 0.3(9) . .
C05 N01 C01 C02 0.2(9) . .
Pt1 N01 C01 C02 -179.1(5) . .
C05 N01 C01 C01 179.2(6) . 2_454
Pt1 N01 C01 C01 -0.1(8) . 2_454
C03 C02 C01 N01 -0.8(9) . .
C03 C02 C01 C01 -179.6(7) . 2_454
N01B Pt1B N01B C05B 180(4) 2_454 .
O02 Pt1B N01B C05B 67(3) 5_464 .
O02 Pt1B N01B C05B -65(3) 6_566 .
N01B Pt1B N01B C01B 0(3) 2_454 .
O02 Pt1B N01B C01B -114(4) 5_464 .
O02 Pt1B N01B C01B 115(4) 6_566 .
C01B N01B C05B C04B 0(3) . .
Pt1B N01B C05B C04B 180(3) . .
N01B C05B C04B C03B 0(3) . .
C05B C04B C03B C02B -1(7) . .
C04B C03B C02B C01B 2(9) . .
C05B N01B C01B C02B 0(7) . .
Pt1B N01B C01B C02B -179(6) . .
C05B N01B C01B C01B -179(7) . 2_454
Pt1B N01B C01B C01B 1(8) . 2_454
C03B C02B C01B N01B -1(10) . .
C03B C02B C01B C01B 179(9) . 2_454
