#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:42:30 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178610 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/21/4072142.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_4072142
loop_
_publ_author_name
'Lee, Kyung-Eun'
'Chang, Xiaohong'
'Kim, Yong-Joo'
'Huh, Hyun Sue'
'Lee, Soon W.'
_publ_section_title
;
 Reactivity of Bis(silyl)platinum(II) Complexes toward Organic
 Isothiocyanates: Preparation and Structures of (Dithiocarbonimidato)- and
 (Diphenylsilanedithiolato)platinum(II)
 Complexes,cis-[Pt(S2CNPh)L2] andcis-[Pt(S2SiPh2)L2] (L = PMe2Ph,
 PEt3; L-L = dppp)
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5566
_journal_paper_doi               10.1021/om8006079
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C28 H32 P2 Pt S2 Si'
_chemical_formula_weight         717.78
_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                90.00
_cell_angle_beta                 106.882(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.898(2)
_cell_length_b                   11.8386(9)
_cell_length_c                   16.944(4)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      5.29
_cell_volume                     2859.7(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2611
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.223
_exptl_absorpt_correction_T_max  0.8987
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'COLORLESS         '
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'BLOCK             '
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0223
_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)+(0.0216P)²+3.7714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                2316
_reflns_number_total             2510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8006079_si_003.cif
_cod_data_source_block           172
_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_cell_volume        2859.5(8)
_cod_original_sg_symbol_H-M      'C2/c   '
_cod_database_code               4072142
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
Pt1 Pt 0.0000 0.739169(15) 0.2500 0.03509(9) Uani 1 2 d S
S1 S 0.11187(7) 0.59130(8) 0.26737(7) 0.0468(2) Uani 1 1 d .
P1 P 0.11515(8) 0.86709(8) 0.25657(6) 0.0422(2) Uani 1 1 d .
Si1 Si 0.0000 0.47539(11) 0.2500 0.0395(3) Uani 1 2 d S
C1 C 0.1700(3) 0.9240(3) 0.3588(2) 0.0423(8) Uani 1 1 d .
C2 C 0.1588(3) 0.8694(4) 0.4269(3) 0.0608(12) Uani 1 1 d .
H2 H 0.1201 0.8064 0.4201 0.073 Uiso 1 1 calc R
C3 C 0.2048(4) 0.9076(5) 0.5059(3) 0.0744(14) Uani 1 1 d .
H3 H 0.1975 0.8691 0.5514 0.089 Uiso 1 1 calc R
C4 C 0.2602(3) 1.0004(5) 0.5170(3) 0.0732(16) Uani 1 1 d .
H4 H 0.2904 1.0258 0.5700 0.088 Uiso 1 1 calc R
C5 C 0.2717(3) 1.0571(4) 0.4495(3) 0.0693(13) Uani 1 1 d .
H5 H 0.3093 1.1212 0.4569 0.083 Uiso 1 1 calc R
C6 C 0.2272(3) 1.0186(4) 0.3709(3) 0.0581(11) Uani 1 1 d .
H6 H 0.2358 1.0566 0.3256 0.070 Uiso 1 1 calc R
C7 C 0.0833(4) 0.9894(4) 0.1890(3) 0.0688(13) Uani 1 1 d .
H7A H 0.0537 0.9646 0.1336 0.103 Uiso 1 1 calc R
H7B H 0.1388 1.0317 0.1905 0.103 Uiso 1 1 calc R
H7C H 0.0407 1.0363 0.2073 0.103 Uiso 1 1 calc R
C8 C 0.2151(4) 0.8138(4) 0.2269(3) 0.0700(14) Uani 1 1 d .
H8A H 0.1937 0.7809 0.1728 0.105 Uiso 1 1 calc R
H8B H 0.2470 0.7575 0.2657 0.105 Uiso 1 1 calc R
H8C H 0.2573 0.8749 0.2264 0.105 Uiso 1 1 calc R
C9 C 0.0065(3) 0.3808(3) 0.3408(2) 0.0438(9) Uani 1 1 d .
C10 C 0.0568(3) 0.2807(4) 0.3543(3) 0.0525(10) Uani 1 1 d .
H10 H 0.0881 0.2581 0.3168 0.063 Uiso 1 1 calc R
C11 C 0.0615(4) 0.2130(4) 0.4229(3) 0.0635(13) Uani 1 1 d .
H11 H 0.0957 0.1462 0.4307 0.076 Uiso 1 1 calc R
C12 C 0.0162(4) 0.2447(4) 0.4783(4) 0.0690(14) Uani 1 1 d .
H12 H 0.0191 0.1996 0.5240 0.083 Uiso 1 1 calc R
C13 C -0.0333(4) 0.3426(5) 0.4665(4) 0.0816(16) Uani 1 1 d .
H13 H -0.0647 0.3640 0.5041 0.098 Uiso 1 1 calc R
C14 C -0.0377(4) 0.4112(4) 0.3993(3) 0.0659(13) Uani 1 1 d .
H14 H -0.0708 0.4788 0.3933 0.079 Uiso 1 1 calc R
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'
Si Si 0.0817 0.0704 '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'
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
P1 Pt1 P1 96.16(5) 6_556 .
P1 Pt1 S1 89.57(4) 6_556 6_556
P1 Pt1 S1 172.80(3) . 6_556
P1 Pt1 S1 172.80(3) 6_556 .
P1 Pt1 S1 89.57(4) . .
S1 Pt1 S1 85.07(5) 6_556 .
Si1 S1 Pt1 87.97(4) . .
C1 P1 C8 102.4(2) . .
C1 P1 C7 105.5(2) . .
C8 P1 C7 100.7(3) . .
C1 P1 Pt1 114.77(13) . .
C8 P1 Pt1 115.07(15) . .
C7 P1 Pt1 116.43(17) . .
C9 Si1 C9 107.0(2) 6_556 .
C9 Si1 S1 114.94(12) 6_556 6_556
C9 Si1 S1 110.58(12) . 6_556
C9 Si1 S1 110.58(12) 6_556 .
C9 Si1 S1 114.94(12) . .
S1 Si1 S1 98.98(8) 6_556 .
C2 C1 C6 118.4(4) . .
C2 C1 P1 119.7(3) . .
C6 C1 P1 121.8(3) . .
C1 C2 C3 120.6(5) . .
C4 C3 C2 120.6(5) . .
C3 C4 C5 119.7(5) . .
C4 C5 C6 120.0(5) . .
C5 C6 C1 120.7(4) . .
C10 C9 C14 116.8(4) . .
C10 C9 Si1 122.7(3) . .
C14 C9 Si1 120.4(3) . .
C9 C10 C11 121.5(4) . .
C12 C11 C10 120.1(5) . .
C13 C12 C11 119.4(5) . .
C12 C13 C14 121.1(5) . .
C13 C14 C9 121.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P1 2.2666(10) 6_556
Pt1 P1 2.2666(10) .
Pt1 S1 2.3757(10) 6_556
Pt1 S1 2.3757(10) .
S1 Si1 2.1125(13) .
P1 C1 1.817(4) .
P1 C8 1.817(4) .
P1 C7 1.821(4) .
Si1 C9 1.882(4) 6_556
Si1 C9 1.882(4) .
Si1 S1 2.1124(13) 6_556
C1 C2 1.374(6) .
C1 C6 1.386(6) .
C2 C3 1.389(6) .
C3 C4 1.354(8) .
C4 C5 1.379(8) .
C5 C6 1.381(6) .
C9 C10 1.384(6) .
C9 C14 1.388(6) .
C10 C11 1.398(7) .
C11 C12 1.358(8) .
C12 C13 1.357(7) .
C13 C14 1.385(7) .
