#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/14/7051448.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_7051448
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              777
_journal_page_last               783
_journal_paper_doi               10.1039/a902738f
_journal_volume                  23
_journal_year                    1999
_chemical_formula_analytical     'C43.25 H39.25 Cl0.75 N2 O P3 Pt S'
_chemical_formula_moiety         'C43 H39 N2 O P3 Pt S.(C H Cl3)0.25'
_chemical_formula_structural     'C43.25 H39.25 Cl0.75 N2 O P3 Pt S'
_chemical_formula_sum            'C43.25 H39.25 Cl0.75 N2 O P3 Pt S'
_chemical_formula_weight         949.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.0190(10)
_cell_angle_beta                 99.4310(10)
_cell_angle_gamma                98.6350(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7499(3)
_cell_length_b                   13.9705(4)
_cell_length_c                   16.7686(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2240.61(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.408
_refine_ls_R_factor_obs          0.0438
_refine_ls_wR_factor_obs         0.0994
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7051448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.19259(3) -1.69696(2) 0.10674(2) 0.04040(15) Uani 1 d . .
C50 C 0.0142(8) -1.8026(7) 0.0521(7) 0.077(3) Uani 1 d . .
H50A H -0.0330(26) -1.7889(34) 0.0053(29) 0.115 Uiso 1 calc R .
H50B H -0.0336(26) -1.7943(36) 0.0970(12) 0.115 Uiso 1 calc R .
H50C H 0.0261(8) -1.8738(7) 0.0287(39) 0.115 Uiso 1 calc R .
P1 P 0.2982(2) -1.82425(15) 0.07491(12) 0.0398(5) Uani 1 d . .
C1 C 0.2686(7) -1.9202(6) 0.1219(5) 0.044(2) Uani 1 d . .
C2 C 0.3005(8) -2.0184(6) 0.0893(5) 0.052(2) Uani 1 d . .
H2A H 0.3372(8) -2.0362(6) 0.0406(5) 0.063 Uiso 1 calc R .
C3 C 0.2796(9) -2.0892(7) 0.1266(7) 0.069(3) Uani 1 d . .
H3A H 0.2999(9) -2.1548(7) 0.1020(7) 0.083 Uiso 1 calc R .
C4 C 0.2288(10) -2.0646(9) 0.2002(8) 0.081(3) Uani 1 d . .
H4A H 0.2175(10) -2.1118(9) 0.2269(8) 0.097 Uiso 1 calc R .
C5 C 0.1948(10) -1.9673(10) 0.2338(7) 0.085(3) Uani 1 d . .
H5A H 0.1584(10) -1.9501(10) 0.2825(7) 0.102 Uiso 1 calc R .
C6 C 0.2150(9) -1.8948(7) 0.1945(6) 0.064(2) Uani 1 d . .
H6A H 0.1923(9) -1.8300(7) 0.2175(6) 0.077 Uiso 1 calc R .
C7 C 0.2853(8) -1.9060(6) -0.0412(5) 0.041(2) Uani 1 d . .
C8 C 0.3807(8) -1.8935(6) -0.0849(5) 0.050(2) Uani 1 d . .
H8A H 0.4576(8) -1.8425(6) -0.0542(5) 0.060 Uiso 1 calc R .
C9 C 0.3623(9) -1.9571(7) -0.1751(5) 0.058(2) Uani 1 d . .
H9A H 0.4275(9) -1.9482(7) -0.2037(5) 0.070 Uiso 1 calc R .
C10 C 0.2508(9) -2.0316(7) -0.2213(6) 0.059(2) Uani 1 d . .
H10A H 0.2397(9) -2.0733(7) -0.2813(6) 0.070 Uiso 1 calc R .
C11 C 0.1553(10) -2.0451(7) -0.1799(6) 0.064(2) Uani 1 d . .
H11A H 0.0791(10) -2.0967(7) -0.2114(6) 0.077 Uiso 1 calc R .
C12 C 0.1710(8) -1.9826(6) -0.0913(6) 0.059(2) Uani 1 d . .
H12A H 0.1040(8) -1.9915(6) -0.0642(6) 0.070 Uiso 1 calc R .
C13 C 0.4683(7) -1.7546(6) 0.1204(5) 0.039(2) Uani 1 d . .
C14 C 0.4925(7) -1.6455(6) 0.1575(4) 0.038(2) Uani 1 d . .
N14 N 0.3830(6) -1.5934(5) 0.1653(4) 0.041(2) Uani 1 d D .
H14A H 0.4006(65) -1.5292(34) 0.1560(42) 0.044(21) Uiso 1 d D .
H14B H 0.3901(76) -1.5595(55) 0.2283(22) 0.064(26) Uiso 1 d D .
C15 C 0.6169(8) -1.5857(7) 0.1893(5) 0.055(2) Uani 1 d . .
H15A H 0.6323(8) -1.5121(7) 0.2152(5) 0.066 Uiso 1 calc R .
C16 C 0.7202(8) -1.6343(7) 0.1833(5) 0.059(2) Uani 1 d . .
H16A H 0.8048(8) -1.5937(7) 0.2020(5) 0.071 Uiso 1 calc R .
C17 C 0.6962(8) -1.7435(7) 0.1492(6) 0.062(2) Uani 1 d . .
H17A H 0.7653(8) -1.7765(7) 0.1470(6) 0.075 Uiso 1 calc R .
C18 C 0.5728(8) -1.8034(6) 0.1187(5) 0.051(2) Uani 1 d . .
H18A H 0.5578(8) -1.8769(6) 0.0966(5) 0.061 Uiso 1 calc R .
S2 S 0.0633(2) -1.5700(2) 0.13372(13) 0.0505(5) Uani 1 d . .
P2 P 0.1676(2) -1.4207(2) 0.21455(13) 0.0443(5) Uani 1 d . .
N2 N 0.2282(7) -1.3912(5) 0.3152(4) 0.058(2) Uani 1 d . .
P3 P 0.2870(2) -1.4517(2) 0.37028(13) 0.0504(6) Uani 1 d . .
O3 O 0.3905(5) -1.5077(4) 0.3425(3) 0.064(2) Uani 1 d . .
C19 C 0.2939(8) -1.3871(6) 0.1643(6) 0.051(2) Uani 1 d . .
C20 C 0.4160(10) -1.3281(7) 0.2169(7) 0.076(3) Uani 1 d . .
H20A H 0.4315(10) -1.2994(7) 0.2784(7) 0.091 Uiso 1 calc R .
C21 C 0.5166(12) -1.3129(10) 0.1742(14) 0.119(5) Uani 1 d . .
H21A H 0.5988(12) -1.2742(10) 0.2090(14) 0.142 Uiso 1 calc R .
C22 C 0.4974(18) -1.3524(12) 0.0849(14) 0.126(6) Uani 1 d . .
H22A H 0.5657(18) -1.3433(12) 0.0588(14) 0.151 Uiso 1 calc R .
C23 C 0.3798(16) -1.4040(11) 0.0358(9) 0.100(4) Uani 1 d . .
H23A H 0.3647(16) -1.4287(11) -0.0255(9) 0.120 Uiso 1 calc R .
C24 C 0.2773(11) -1.4224(8) 0.0736(7) 0.077(3) Uani 1 d . .
H24A H 0.1957(11) -1.4595(8) 0.0368(7) 0.092 Uiso 1 calc R .
C25 C 0.0574(8) -1.3371(6) 0.2117(5) 0.050(2) Uani 1 d . .
C26 C 0.0359(11) -1.2690(8) 0.2892(6) 0.094(4) Uani 1 d . .
H26A H 0.0800(11) -1.2653(8) 0.3433(6) 0.112 Uiso 1 calc R .
C27 C -0.0536(13) -1.2042(9) 0.2870(8) 0.118(5) Uani 1 d . .
H27A H -0.0705(13) -1.1588(9) 0.3389(8) 0.141 Uiso 1 calc R .
C28 C -0.1144(11) -1.2109(9) 0.2055(9) 0.096(4) Uani 1 d . .
H28A H -0.1732(11) -1.1689(9) 0.2032(9) 0.116 Uiso 1 calc R .
C29 C -0.0928(10) -1.2740(8) 0.1309(7) 0.080(3) Uani 1 d . .
H29A H -0.1346(10) -1.2758(8) 0.0771(7) 0.096 Uiso 1 calc R .
C30 C -0.0087(9) -1.3364(7) 0.1337(6) 0.065(3) Uani 1 d . .
H30A H 0.0055(9) -1.3811(7) 0.0805(6) 0.078 Uiso 1 calc R .
C31 C 0.3494(7) -1.3507(6) 0.4812(5) 0.048(2) Uani 1 d . .
C32 C 0.4114(9) -1.3747(7) 0.5485(6) 0.069(3) Uani 1 d . .
H32A H 0.4190(9) -1.4440(7) 0.5359(6) 0.083 Uiso 1 calc R .
C33 C 0.4610(9) -1.2991(9) 0.6320(6) 0.076(3) Uani 1 d . .
H33A H 0.4983(9) -1.3184(9) 0.6761(6) 0.091 Uiso 1 calc R .
C34 C 0.4578(10) -1.1968(8) 0.6528(6) 0.073(3) Uani 1 d . .
H34A H 0.4947(10) -1.1455(8) 0.7100(6) 0.088 Uiso 1 calc R .
C35 C 0.4002(11) -1.1703(8) 0.5894(7) 0.082(3) Uani 1 d . .
H35A H 0.3970(11) -1.0999(8) 0.6030(7) 0.098 Uiso 1 calc R .
C36 C 0.3448(10) -1.2468(7) 0.5029(6) 0.075(3) Uani 1 d . .
H36A H 0.3047(10) -1.2268(7) 0.4600(6) 0.090 Uiso 1 calc R .
C37 C 0.1571(10) -1.5428(8) 0.3784(6) 0.071(3) Uani 1 d G .
C38 C 0.0335(11) -1.5247(13) 0.3785(8) 0.112(4) Uani 1 d G .
H38A H 0.0168(39) -1.4649(55) 0.3707(86) 0.135 Uiso 1 calc R .
C39 C -0.0624(21) -1.5874(22) 0.3890(12) 0.182(13) Uani 1 d G .
H39A H -0.1412(21) -1.5678(22) 0.3911(12) 0.218 Uiso 1 calc R .
C40 C -0.0504(35) -1.6745(26) 0.3964(17) 0.231(22) Uani 1 d G .
H40A H -0.1189(35) -1.7174(26) 0.4035(17) 0.277 Uiso 1 calc R .
C41 C 0.0722(31) -1.7030(14) 0.3934(11) 0.192(11) Uani 1 d G .
H41A H 0.0838(31) -1.7662(14) 0.3965(11) 0.230 Uiso 1 calc R .
C42 C 0.1775(16) -1.6321(11) 0.3853(8) 0.123(5) Uani 1 d G .
H42A H 0.2583(16) -1.6482(11) 0.3850(8) 0.148 Uiso 1 calc R .
C60 C 0.2917(44) -1.8556(38) 0.5233(32) 0.300(61) Uiso 0.25 d PD .
Cl1 Cl 0.3388(22) -1.8984(17) 0.6102(14) 0.188(8) Uiso 0.25 d PD .
Cl2 Cl 0.2640(42) -1.9881(34) 0.4479(27) 0.318(18) Uiso 0.25 d PD .
Cl3 Cl 0.1215(25) -1.9122(18) 0.4724(15) 0.201(8) Uiso 0.25 d PD .
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 C50 2.063(8) . ?
Pt1 N14 2.153(6) . ?
Pt1 P1 2.197(2) . ?
Pt1 S2 2.372(2) . ?
P1 C1 1.807(8) . ?
P1 C7 1.820(7) . ?
P1 C13 1.823(7) . ?
C1 C6 1.382(11) . ?
C1 C2 1.392(10) . ?
C2 C3 1.365(12) . ?
C3 C4 1.379(14) . ?
C4 C5 1.393(14) . ?
C5 C6 1.409(12) . ?
C7 C8 1.381(11) . ?
C7 C12 1.397(10) . ?
C8 C9 1.399(10) . ?
C9 C10 1.355(11) . ?
C10 C11 1.359(12) . ?
C11 C12 1.378(11) . ?
C13 C14 1.377(9) . ?
C13 C18 1.397(10) . ?
C14 C15 1.366(10) . ?
C14 N14 1.472(9) . ?
C15 C16 1.383(11) . ?
C16 C17 1.379(11) . ?
C17 C18 1.359(11) . ?
S2 P2 2.030(3) . ?
P2 N2 1.574(6) . ?
P2 C25 1.791(7) . ?
P2 C19 1.804(9) . ?
N2 P3 1.589(6) . ?
P3 O3 1.492(5) . ?
P3 C31 1.800(8) . ?
P3 C37 1.801(10) . ?
C19 C24 1.382(12) . ?
C19 C20 1.389(12) . ?
C20 C21 1.42(2) . ?
C21 C22 1.35(2) . ?
C22 C23 1.32(2) . ?
C23 C24 1.40(2) . ?
C25 C26 1.373(11) . ?
C25 C30 1.388(10) . ?
C26 C27 1.422(13) . ?
C27 C28 1.378(14) . ?
C28 C29 1.314(14) . ?
C29 C30 1.353(11) . ?
C31 C36 1.370(11) . ?
C31 C32 1.390(10) . ?
C32 C33 1.356(12) . ?
C33 C34 1.345(12) . ?
C34 C35 1.342(12) . ?
C35 C36 1.401(12) . ?
C37 C38 1.39 . ?
C37 C42 1.342(15) . ?
C38 C39 1.33(2) . ?
C39 C40 1.29(4) . ?
C40 C41 1.44(4) . ?
C41 C42 1.45(2) . ?
C60 Cl2 1.75(3) . ?
C60 Cl3 1.80(3) . ?
C60 Cl1 1.80(3) . ?
Cl1 Cl2 2.46(5) . ?
Cl2 Cl3 2.00(4) . ?
