#------------------------------------------------------------------------------
#$Date: 2017-02-15 10:44:16 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062468.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_4062468
loop_
_publ_author_name
'Picazo, Graciela'
'Arevalo, Alma'
'Bernès, Sylvain'
'Garcia, Juventino J.'
_publ_section_title
;
 Thiaplatinacycles Derived from Dibenzothiophene-Containing Phosphites as
 Auxiliary Ligands and Their Role in Homogeneous Desulfurization Reactions
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4734
_journal_page_last               4738
_journal_paper_doi               10.1021/om034126r
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C24 H38 O3 P2 Pt S'
_chemical_formula_weight         663.63
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.417(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.104(2)
_cell_length_b                   21.473(3)
_cell_length_c                   14.635(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2758.2(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.598
_refine_ls_R_factor_obs          0.0368
_refine_ls_wR_factor_obs         0.0797
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062468
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.01305(2) 0.258834(9) 0.335861(15) 0.04638(8) Uani 1 d . .
P1 P -0.1364(2) 0.30532(7) 0.41173(11) 0.0530(3) Uani 1 d . .
P2 P 0.2272(2) 0.32290(8) 0.37639(13) 0.0601(4) Uani 1 d . .
C1 C 0.0865(9) 0.0579(3) 0.4269(5) 0.075(2) Uani 1 d . .
H1A H 0.0062(9) 0.0397(3) 0.4453(5) 0.089 Uiso 1 calc R .
C2 C 0.2312(10) 0.0360(4) 0.4657(6) 0.088(2) Uani 1 d . .
H2A H 0.2480(10) 0.0037(4) 0.5095(6) 0.105 Uiso 1 calc R .
C3 C 0.3507(10) 0.0623(4) 0.4392(6) 0.092(3) Uani 1 d . .
H3A H 0.4493(10) 0.0480(4) 0.4652(6) 0.110 Uiso 1 calc R .
C4 C 0.3242(8) 0.1101(3) 0.3740(5) 0.068(2) Uani 1 d . .
H4A H 0.4055(8) 0.1271(3) 0.3551(5) 0.081 Uiso 1 calc R .
S5 S 0.1567(2) 0.19771(7) 0.25752(11) 0.0565(3) Uani 1 d . .
C6 C -0.2989(7) 0.2000(3) 0.2497(4) 0.063(2) Uani 1 d . .
H6A H -0.3289(7) 0.2409(3) 0.2345(4) 0.076 Uiso 1 calc R .
C7 C -0.4069(8) 0.1533(4) 0.2242(5) 0.079(2) Uani 1 d . .
H7A H -0.5075(8) 0.1629(4) 0.1934(5) 0.095 Uiso 1 calc R .
C8 C -0.3636(9) 0.0924(4) 0.2449(6) 0.082(2) Uani 1 d . .
H8A H -0.4350(9) 0.0605(4) 0.2286(6) 0.098 Uiso 1 calc R .
C9 C -0.2131(8) 0.0788(3) 0.2902(5) 0.071(2) Uani 1 d . .
H9A H -0.1839(8) 0.0375(3) 0.3033(5) 0.086 Uiso 1 calc R .
C10 C -0.1039(7) 0.1262(3) 0.3164(4) 0.0541(13) Uani 1 d . .
C11 C 0.0547(7) 0.1061(3) 0.3613(4) 0.0558(14) Uani 1 d . .
C12 C 0.1783(7) 0.1335(3) 0.3358(4) 0.0537(13) Uani 1 d . .
C13 C -0.1476(7) 0.1884(3) 0.2971(4) 0.0530(13) Uani 1 d . .
O14 O -0.2340(5) 0.2626(2) 0.4608(3) 0.0627(10) Uani 1 d . .
C15 C -0.1580(8) 0.2142(3) 0.5262(5) 0.068(2) Uani 1 d . .
H15A H -0.1299(8) 0.2303(3) 0.5904(5) 0.081 Uiso 1 calc R .
H15B H -0.0657(8) 0.2012(3) 0.5103(5) 0.081 Uiso 1 calc R .
C16 C -0.2601(10) 0.1611(4) 0.5200(6) 0.087(2) Uani 1 d . .
H16A H -0.2071(10) 0.1278(4) 0.5589(6) 0.131 Uiso 1 calc R .
H16B H -0.2937(10) 0.1473(4) 0.4554(6) 0.131 Uiso 1 calc R .
H16C H -0.3467(10) 0.1732(4) 0.5416(6) 0.131 Uiso 1 calc R .
O17 O -0.2753(5) 0.3451(2) 0.3504(3) 0.0703(12) Uani 1 d . .
C18 C -0.2560(12) 0.3833(5) 0.2758(7) 0.133(5) Uani 1 d D .
H18A H -0.1556(12) 0.4019(5) 0.2966(7) 0.159 Uiso 1 calc R 1
H18B H -0.2550(12) 0.3561(5) 0.2230(7) 0.159 Uiso 1 calc R 1
C19A C -0.3636(26) 0.4334(10) 0.2389(20) 0.144(10) Uani 0.50 d PD 1
H19A H -0.4500(26) 0.4169(10) 0.1925(20) 0.215 Uiso 0.50 calc PR 1
H19B H -0.3149(26) 0.4645(10) 0.2101(20) 0.215 Uiso 0.50 calc PR 1
H19C H -0.3968(26) 0.4517(10) 0.2898(20) 0.215 Uiso 0.50 calc PR 1
C19B C -0.2701(31) 0.4497(7) 0.2922(17) 0.121(8) Uani 0.50 d PD 2
H19D H -0.1747(31) 0.4654(7) 0.3305(17) 0.182 Uiso 0.50 calc PR 2
H19E H -0.3479(31) 0.4563(7) 0.3244(17) 0.182 Uiso 0.50 calc PR 2
H19F H -0.2968(31) 0.4712(7) 0.2326(17) 0.182 Uiso 0.50 calc PR 2
O20 O -0.0492(5) 0.3507(2) 0.4935(3) 0.0690(11) Uani 1 d . .
C21 C -0.1238(9) 0.3816(4) 0.5564(5) 0.085(2) Uani 1 d . .
H21A H -0.1340(9) 0.3530(4) 0.6058(5) 0.102 Uiso 1 calc R .
H21B H -0.2249(9) 0.3949(4) 0.5215(5) 0.102 Uiso 1 calc R .
C22 C -0.0313(12) 0.4365(4) 0.5995(6) 0.112(3) Uani 1 d . .
H22A H -0.0712(12) 0.4535(4) 0.6487(6) 0.168 Uiso 1 calc R .
H22B H -0.0355(12) 0.4676(4) 0.5517(6) 0.168 Uiso 1 calc R .
H22C H 0.0726(12) 0.4240(4) 0.6259(6) 0.168 Uiso 1 calc R .
C23 C 0.3825(7) 0.2789(4) 0.4566(5) 0.078(2) Uani 1 d . .
H23A H 0.4187(7) 0.2474(4) 0.4205(5) 0.093 Uiso 1 calc R .
H23B H 0.4665(7) 0.3070(4) 0.4830(5) 0.093 Uiso 1 calc R .
C24 C 0.3334(10) 0.2476(4) 0.5376(6) 0.095(3) Uani 1 d . .
H24A H 0.4183(10) 0.2255(4) 0.5773(6) 0.142 Uiso 1 calc R .
H24B H 0.2520(10) 0.2189(4) 0.5119(6) 0.142 Uiso 1 calc R .
H24C H 0.2992(10) 0.2787(4) 0.5743(6) 0.142 Uiso 1 calc R .
C25 C 0.2243(9) 0.3969(4) 0.4359(7) 0.095(3) Uani 1 d . .
H25A H 0.1429(9) 0.4220(4) 0.3968(7) 0.114 Uiso 1 calc R .
H25B H 0.1985(9) 0.3888(4) 0.4950(7) 0.114 Uiso 1 calc R .
C26 C 0.3713(11) 0.4358(4) 0.4584(8) 0.123(4) Uani 1 d . .
H26A H 0.3766(11) 0.4610(4) 0.5133(8) 0.184 Uiso 1 calc R .
H26B H 0.3711(11) 0.4622(4) 0.4054(8) 0.184 Uiso 1 calc R .
H26D H 0.4579(11) 0.4085(4) 0.4704(8) 0.184 Uiso 1 calc R .
C27 C 0.3026(9) 0.3424(4) 0.2772(6) 0.084(2) Uani 1 d . .
H27A H 0.3963(9) 0.3657(4) 0.3007(6) 0.100 Uiso 1 calc R .
H27C H 0.3277(9) 0.3042(4) 0.2495(6) 0.100 Uiso 1 calc R .
C28 C 0.1961(13) 0.3799(5) 0.2010(7) 0.133(4) Uani 1 d . .
H28D H 0.2437(13) 0.3883(5) 0.1511(7) 0.199 Uiso 1 calc R .
H28A H 0.1727(13) 0.4185(5) 0.2271(7) 0.199 Uiso 1 calc R .
H28B H 0.1038(13) 0.3568(5) 0.1759(7) 0.199 Uiso 1 calc R .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C13 2.076(5) . ?
Pt1 P1 2.210(2) . ?
Pt1 P2 2.330(2) . ?
Pt1 S5 2.3549(15) . ?
P1 O14 1.577(4) . ?
P1 O20 1.584(5) . ?
P1 O17 1.591(4) . ?
P2 C27 1.812(7) . ?
P2 C25 1.816(7) . ?
P2 C23 1.840(7) . ?
C1 C2 1.371(10) . ?
C1 C11 1.388(8) . ?
C2 C3 1.370(11) . ?
C3 C4 1.378(10) . ?
C4 C12 1.391(8) . ?
S5 C12 1.771(6) . ?
C6 C7 1.384(9) . ?
C6 C13 1.391(8) . ?
C7 C8 1.377(11) . ?
C8 C9 1.386(10) . ?
C9 C10 1.403(8) . ?
C10 C13 1.400(8) . ?
C10 C11 1.483(8) . ?
C11 C12 1.405(8) . ?
O14 C15 1.457(7) . ?
C15 C16 1.459(10) . ?
O17 C18 1.413(9) . ?
C18 C19B 1.458(9) . ?
C18 C19A 1.459(9) . ?
O20 C21 1.442(8) . ?
C21 C22 1.490(11) . ?
C23 C24 1.529(11) . ?
C25 C26 1.537(10) . ?
C27 C28 1.503(12) . ?
