#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100004.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_8100004
loop_
_publ_author_name
'Hannu-Kuure, Milja S.'
'Oilunkaniemi, Raija'
'Laitinen, Risto S.'
'Ahlgren, Markku'
_publ_section_title
;
Crystal structure of chlorido(phenylselenolato)bis(triphenylphosphine)
platinum(II) -- benzene (1:1), Pt(C₆H₅Se)(C₁₈H₁₅P)₂Cl · 
C₆H₆
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              23
_journal_page_last               25
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C48 H41 Cl P2 Pt Se'
_chemical_formula_sum            'C48 H41 Cl P2 Pt Se'
_chemical_formula_weight         989.25
_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                79.5950(10)
_cell_angle_beta                 86.006(2)
_cell_angle_gamma                87.997(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1598(2)
_cell_length_b                   13.8660(5)
_cell_length_c                   14.7308(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2035.60(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.614
_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               8100004
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.703238(15) 0.734163(12) 0.732212(11) 0.02301(8) Uani 1 2 i d . . .
Se2 Se 0.89127(4) 0.83805(3) 0.68387(3) 0.03231(12) Uani 1 2 i d . . .
Cl1 Cl 0.52811(10) 0.62576(8) 0.78017(8) 0.0313(2) Uani 1 2 i d . . .
P2 P 0.62042(11) 0.82589(8) 0.84158(7) 0.0230(2) Uani 1 2 i d . . .
P1 P 0.79536(10) 0.64220(8) 0.62641(7) 0.0216(2) Uani 1 2 i d . . .
C1 C 0.8210(5) 0.9609(4) 0.6267(3) 0.0367(11) Uani 1 2 i d . . .
C2 C 0.6898(5) 0.9797(4) 0.6092(3) 0.0398(12) Uani 1 2 i d . . .
H2 H 0.6269 0.9304 0.6310 0.048 Uiso 1 2 i calc R . .
C3 C 0.6484(7) 1.0701(4) 0.5600(3) 0.0496(14) Uani 1 2 i d . . .
H3 H 0.5578 1.0822 0.5490 0.060 Uiso 1 2 i calc R . .
C4 C 0.7415(8) 1.1432(4) 0.5269(4) 0.0616(18) Uani 1 2 i d . . .
H4 H 0.7150 1.2044 0.4921 0.074 Uiso 1 2 i calc R . .
C5 C 0.8698(8) 1.1245(5) 0.5455(5) 0.071(2) Uani 1 2 i d . . .
H5 H 0.9318 1.1748 0.5251 0.085 Uiso 1 2 i calc R . .
C6 C 0.9151(5) 1.0331(3) 0.5940(3) 0.0290(10) Uani 1 2 i d . . .
H6 H 1.0060 1.0211 0.6042 0.035 Uiso 1 2 i calc R . .
C11 C 0.7906(4) 0.6984(3) 0.5052(3) 0.0247(9) Uani 1 2 i d . . .
C12 C 0.7481(5) 0.7954(4) 0.4796(3) 0.0394(12) Uani 1 2 i d . . .
H12 H 0.7166 0.8318 0.5258 0.047 Uiso 1 2 i calc R . .
C13 C 0.7513(6) 0.8391(4) 0.3874(4) 0.0545(15) Uani 1 2 i d . . .
H13 H 0.7237 0.9057 0.3706 0.065 Uiso 1 2 i calc R . .
C14 C 0.7946(6) 0.7860(4) 0.3192(4) 0.0487(14) Uani 1 2 i d . . .
H14 H 0.7993 0.8167 0.2560 0.058 Uiso 1 2 i calc R . .
C15 C 0.8308(5) 0.6886(4) 0.3436(3) 0.0406(12) Uani 1 2 i d . . .
H15 H 0.8573 0.6514 0.2969 0.049 Uiso 1 2 i calc R . .
C16 C 0.8285(4) 0.6447(4) 0.4357(3) 0.0309(10) Uani 1 2 i d . . .
H16 H 0.8529 0.5774 0.4519 0.037 Uiso 1 2 i calc R . .
C21 C 0.7264(4) 0.5214(3) 0.6285(3) 0.0229(9) Uani 1 2 i d . . .
C22 C 0.7999(5) 0.4346(3) 0.6509(3) 0.0293(10) Uani 1 2 i d . . .
H22 H 0.8897 0.4370 0.6644 0.035 Uiso 1 2 i calc R . .
C23 C 0.7424(5) 0.3445(3) 0.6536(3) 0.0362(11) Uani 1 2 i d . . .
H23 H 0.7930 0.2855 0.6685 0.043 Uiso 1 2 i calc R . .
C24 C 0.6117(5) 0.3409(4) 0.6347(3) 0.0365(11) Uani 1 2 i d . . .
H24 H 0.5721 0.2793 0.6377 0.044 Uiso 1 2 i calc R . .
C25 C 0.5382(5) 0.4267(4) 0.6114(3) 0.0326(10) Uani 1 2 i d . . .
H25 H 0.4486 0.4237 0.5975 0.039 Uiso 1 2 i calc R . .
C26 C 0.5947(4) 0.5165(3) 0.6083(3) 0.0262(9) Uani 1 2 i d . . .
H26 H 0.5439 0.5752 0.5923 0.031 Uiso 1 2 i calc R . .
C31 C 0.9683(4) 0.6154(3) 0.6483(3) 0.0250(9) Uani 1 2 i d . . .
C32 C 1.0698(4) 0.6199(3) 0.5793(3) 0.0287(10) Uani 1 2 i d . . .
H32 H 1.0506 0.6383 0.5163 0.034 Uiso 1 2 i calc R . .
C33 C 1.1988(5) 0.5976(3) 0.6021(3) 0.0356(11) Uani 1 2 i d . . .
H33 H 1.2676 0.6014 0.5546 0.043 Uiso 1 2 i calc R . .
C34 C 1.2278(5) 0.5699(4) 0.6937(4) 0.0409(12) Uani 1 2 i d . . .
H34 H 1.3163 0.5554 0.7095 0.049 Uiso 1 2 i calc R . .
C35 C 1.1258(5) 0.5637(4) 0.7624(4) 0.0435(13) Uani 1 2 i d . . .
H35 H 1.1447 0.5427 0.8252 0.052 Uiso 1 2 i calc R . .
C36 C 0.9977(5) 0.5875(4) 0.7405(3) 0.0349(11) Uani 1 2 i d . . .
H36 H 0.9293 0.5848 0.7882 0.042 Uiso 1 2 i calc R . .
C41 C 0.7003(4) 0.9397(3) 0.8494(3) 0.0255(9) Uani 1 2 i d . . .
C42 C 0.8244(5) 0.9350(4) 0.8852(3) 0.0338(11) Uani 1 2 i d . . .
H42 H 0.8663 0.8731 0.9046 0.041 Uiso 1 2 i calc R . .
C43 C 0.8865(5) 1.0200(4) 0.8927(4) 0.0422(13) Uani 1 2 i d . . .
H43 H 0.9710 1.0162 0.9171 0.051 Uiso 1 2 i calc R . .
C44 C 0.8264(5) 1.1114(4) 0.8647(4) 0.0462(14) Uani 1 2 i d . . .
H44 H 0.8695 1.1695 0.8705 0.055 Uiso 1 2 i calc R . .
C45 C 0.7045(5) 1.1172(4) 0.8288(4) 0.0400(12) Uani 1 2 i d . . .
H45 H 0.6630 1.1794 0.8100 0.048 Uiso 1 2 i calc R . .
C46 C 0.6417(5) 1.0320(3) 0.8200(3) 0.0300(10) Uani 1 2 i d . . .
H46 H 0.5585 1.0365 0.7937 0.036 Uiso 1 2 i calc R . .
C51 C 0.4491(4) 0.8645(3) 0.8253(3) 0.0244(9) Uani 1 2 i d . . .
C52 C 0.3927(4) 0.8555(3) 0.7434(3) 0.0293(10) Uani 1 2 i d . . .
H52 H 0.4427 0.8261 0.6983 0.035 Uiso 1 2 i calc R . .
C53 C 0.2651(5) 0.8887(4) 0.7273(3) 0.0349(11) Uani 1 2 i d . . .
H53 H 0.2271 0.8804 0.6722 0.042 Uiso 1 2 i calc R . .
C54 C 0.1926(5) 0.9343(4) 0.7916(3) 0.0377(12) Uani 1 2 i d . . .
H54 H 0.1057 0.9587 0.7799 0.045 Uiso 1 2 i calc R . .
C55 C 0.2470(5) 0.9440(4) 0.8725(3) 0.0407(12) Uani 1 2 i d . . .
H55 H 0.1975 0.9752 0.9165 0.049 Uiso 1 2 i calc R . .
C56 C 0.3737(4) 0.9084(4) 0.8900(3) 0.0339(11) Uani 1 2 i d . . .
H56 H 0.4094 0.9140 0.9467 0.041 Uiso 1 2 i calc R . .
C61 C 0.6258(4) 0.7578(3) 0.9607(3) 0.0273(10) Uani 1 2 i d . . .
C62 C 0.6449(5) 0.6560(4) 0.9774(3) 0.0355(11) Uani 1 2 i d . . .
H62 H 0.6598 0.6217 0.9271 0.043 Uiso 1 2 i calc R . .
C63 C 0.6420(5) 0.6048(4) 1.0685(4) 0.0453(13) Uani 1 2 i d . . .
H63 H 0.6550 0.5356 1.0800 0.054 Uiso 1 2 i calc R . .
C64 C 0.6206(6) 0.6540(5) 1.1412(4) 0.0492(14) Uani 1 2 i d . . .
H64 H 0.6167 0.6185 1.2029 0.059 Uiso 1 2 i calc R . .
C65 C 0.6047(5) 0.7542(5) 1.1253(3) 0.0473(14) Uani 1 2 i d . . .
H65 H 0.5911 0.7880 1.1760 0.057 Uiso 1 2 i calc R . .
C66 C 0.6085(5) 0.8065(4) 1.0351(3) 0.0377(12) Uani 1 2 i d . . .
H66 H 0.5992 0.8760 1.0245 0.045 Uiso 1 2 i calc R . .
C101 C 0.2735(6) 0.6431(5) 0.0114(5) 0.0587(16) Uani 1 2 i d . . .
H101 H 0.3657 0.6306 0.0033 0.070 Uiso 1 2 i calc R . .
C102 C 0.2101(7) 0.6190(5) 0.0966(4) 0.0622(17) Uani 1 2 i d . . .
H102 H 0.2579 0.5899 0.1482 0.075 Uiso 1 2 i calc R . .
C103 C 0.0772(6) 0.6369(5) 0.1075(4) 0.0582(16) Uani 1 2 i d . . .
H103 H 0.0331 0.6205 0.1670 0.070 Uiso 1 2 i calc R . .
C104 C 0.0066(6) 0.6784(4) 0.0332(4) 0.0534(15) Uani 1 2 i d . . .
H104 H -0.0858 0.6903 0.0406 0.064 Uiso 1 2 i calc R . .
C105 C 0.0728(7) 0.7020(4) -0.0512(4) 0.0559(15) Uani 1 2 i d . . .
H105 H 0.0257 0.7308 -0.1032 0.067 Uiso 1 2 i calc R . .
C106 C 0.2050(6) 0.6851(4) -0.0621(4) 0.0531(15) Uani 1 2 i d . . .
H106 H 0.2496 0.7026 -0.1214 0.064 Uiso 1 2 i 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 P1 2.3156(11) . yes
Pt1 P2 2.3232(11) . yes
Pt1 Cl1 2.3564(10) . yes
Pt1 Se2 2.4216(5) . yes
Se2 C1 1.898(5) . yes
P2 C51 1.822(4) . ?
P2 C41 1.825(5) . ?
P2 C61 1.840(4) . ?
P1 C11 1.818(4) . ?
P1 C31 1.822(4) . ?
P1 C21 1.832(4) . ?
C1 C2 1.382(7) . ?
C1 C6 1.407(6) . ?
C2 C3 1.396(8) . ?
C3 C4 1.409(9) . ?
C4 C5 1.356(10) . ?
C5 C6 1.416(8) . ?
C11 C12 1.391(6) . ?
C11 C16 1.397(6) . ?
C12 C13 1.383(7) . ?
C13 C14 1.388(8) . ?
C14 C15 1.377(8) . ?
C15 C16 1.382(6) . ?
C21 C22 1.395(6) . ?
C21 C26 1.397(6) . ?
C22 C23 1.391(7) . ?
C23 C24 1.380(7) . ?
C24 C25 1.384(7) . ?
C25 C26 1.382(6) . ?
C31 C32 1.391(6) . ?
C31 C36 1.393(6) . ?
C32 C33 1.386(6) . ?
C33 C34 1.384(7) . ?
C34 C35 1.391(7) . ?
C35 C36 1.377(7) . ?
C41 C42 1.395(6) . ?
C41 C46 1.400(6) . ?
C42 C43 1.382(7) . ?
C43 C44 1.392(8) . ?
C44 C45 1.375(8) . ?
C45 C46 1.393(7) . ?
C51 C56 1.394(6) . ?
C51 C52 1.398(6) . ?
C52 C53 1.382(6) . ?
C53 C54 1.388(7) . ?
C54 C55 1.378(7) . ?
C55 C56 1.386(7) . ?
C61 C66 1.385(6) . ?
C61 C62 1.398(7) . ?
C62 C63 1.399(7) . ?
C63 C64 1.372(8) . ?
C64 C65 1.372(8) . ?
C65 C66 1.393(7) . ?
C101 C106 1.358(9) . ?
C101 C102 1.361(9) . ?
C102 C103 1.368(9) . ?
C103 C104 1.377(9) . ?
C104 C105 1.363(8) . ?
C105 C106 1.359(8) . ?
