#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005072.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_2005072
_publ_section_title
;
trans-Chloromethylbis(tri-p-tolylarsine)platinum(II)
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1636
_journal_page_last               1638
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt Cl (C H3) (C21 H21 As)2]'
_chemical_formula_moiety         'Pt ( Cl )( C H3 ) [ As ( C6 H4 C H3 )3 ]2'
_chemical_formula_sum            'C43 H45 As2 Cl Pt'
_chemical_formula_weight         942.17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.771(4)
_cell_length_b                   10.608(2)
_cell_length_c                   16.885(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3899.5(12)
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      1.592
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2005072
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'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt 1 .402030(10) .37767(3) .49989(3) .03683(10)
As1 1 .48665(4) .49416(9) .55231(6) .0376(2)
As2 1 .32160(4) .26029(8) .43824(5) .0348(2)
Cl1 1 .47212(12) .2131(3) .4639(2) .0583(7)
C1 1 .3394(4) .5127(9) .5437(7) .051(3)
H1A 1 .349(2) .5939(16) .522(3) .076(6)
H1B 1 .342(2) .516(5) .6004(8) .076(6)
H1C 1 .2984(5) .489(4) .529(4) .076(6)
C11 1 .4696(4) .6631(9) .5917(6) .040(2)
C12 1 .4767(4) .7659(8) .5443(6) .044(2)
H12 1 .4932(4) .7559(8) .4939(6) .076(6)
C13 1 .4598(5) .8854(10) .5699(7) .050(2)
H13 1 .4664(5) .9545(10) .5371(7) .076(6)
C14 1 .4337(4) .9031(9) .6424(7) .045(2)
C141 1 .4157(6) 1.0304(11) .6723(8) .067(3)
H14A 1 .443(2) 1.055(3) .714(3) .076(6)
H14B 1 .3744(13) 1.027(2) .692(4) .076(6)
H14C 1 .418(3) 1.0905(17) .6299(14) .076(6)
C15 1 .4268(5) .7959(10) .6915(7) .051(3)
H15 1 .4110(5) .8052(10) .7424(7) .076(6)
C16 1 .4426(5) .6821(10) .6657(6) .049(3)
H16 1 .4354(5) .6127(10) .6980(6) .076(6)
C21 1 .5342(4) .4230(9) .6376(5) .040(2)
C22 1 .5693(5) .4937(11) .6889(6) .052(3)
H22 1 .5713(5) .5805(11) .6817(6) .076(6)
C23 1 .6010(5) .4416(12) .7495(7) .056(3)
H23 1 .6253(5) .4925(12) .7814(7) .076(6)
C24 1 .5976(5) .3125(12) .7649(7) .060(3)
C241 1 .6298(8) .2549(15) .8347(8) .089(4)
H24A 1 .640(3) .3195(19) .873(2) .076(6)
H24B 1 .6670(19) .215(6) .8173(10) .076(6)
H24C 1 .6035(15) .193(5) .859(3) .076(6)
C25 1 .5618(6) .2421(12) .7153(7) .070(3)
H25 1 .5588(6) .1559(12) .7243(7) .076(6)
C26 1 .5294(6) .2937(10) .6517(7) .061(3)
H26 1 .5051(6) .2430(10) .6195(7) .076(6)
C31 1 .5462(4) .5296(9) .4695(6) .039(2)
C32 1 .5225(5) .5418(11) .3928(6) .056(3)
H32 1 .4812(5) .5265(11) .3830(6) .076(6)
C33 1 .5606(5) .5763(12) .3327(7) .054(3)
H33 1 .5448(5) .5838(12) .2817(7) .076(6)
C34 1 .6231(5) .6008(10) .3455(7) .051(3)
C341 1 .6627(7) .6400(13) .2758(9) .082(4)
H34A 1 .646(2) .715(4) .252(3) .076(6)
H34B 1 .663(3) .574(3) .237(2) .076(6)
H34C 1 .7037(10) .657(6) .2938(11) .076(6)
C35 1 .6452(5) .5870(11) .4205(7) .058(3)
H35 1 .6866(5) .6016(11) .4303(7) .076(6)
C36 1 .6070(4) .5518(12) .4823(6) .056(3)
H36 1 .6230(4) .5432(12) .5330(6) .076(6)
C41 1 .2431(4) .3438(9) .4182(5) .038(2)
C42 1 .2435(5) .4667(11) .3931(6) .053(3)
H42 1 .2803(5) .5084(11) .3831(6) .076(6)
C43 1 .1882(6) .5266(12) .3832(7) .066(3)
H43 1 .1886(6) .6106(12) .3674(7) .076(6)
C44 1 .1323(5) .4695(12) .3951(6) .051(3)
C441 1 .0721(6) .5413(14) .3869(8) .078(4)
H44A 1 .0513(17) .542(6) .4369(13) .076(6)
H44B 1 .0467(16) .501(4) .348(3) .076(6)
H44C 1 .0804(7) .626(3) .371(4) .076(6)
C45 1 .1337(5) .3460(11) .4149(7) .056(3)
H45 1 .0969(5) .3026(11) .4204(7) .076(6)
C46 1 .1880(4) .2825(10) .4273(7) .050(3)
H46 1 .1873(4) .1979(10) .4418(7) .076(6)
C51 1 .2973(3) .1203(8) .5045(9) .038(2)
C52 1 .2665(6) .1502(11) .5756(7) .065(3)
H52 1 .2580(6) .2334(11) .5889(7) .076(6)
C53 1 .2494(6) .0517(15) .6250(8) .079(4)
H53 1 .2258(6) .0695(15) .6696(8) .076(6)
C54 1 .2659(6) -.0697(13) .6108(8) .068(3)
C541 1 .2496(8) -0.1733(15) .6680(11) .105(6)
H54A 1 .213(2) -0.151(4) .696(3) .076(6)
H54B 1 .2825(17) -0.185(5) .705(3) .076(6)
H54C 1 .243(3) -0.250(2) .6393(12) .076(6)
C55 1 .2990(5) -.0924(10) .5443(8) .060(3)
H55 1 .3112(5) -0.1748(10) .5340(8) .076(6)
C56 1 .3157(4) .0009(9) .4908(6) .045(2)
H56 1 .3391(4) -.0185(9) .4464(6) .076(6)
C61 1 .3381(4) .1797(9) .3377(5) .038(2)
C62 1 .2947(5) .1005(9) .3035(6) .047(2)
H62 1 .2584(5) .0830(9) .3304(6) .076(6)
C63 1 .3048(5) .0479(10) .2305(7) .055(3)
H63 1 .2751(5) -.0051(10) .2092(7) .076(6)
C64 1 .3566(6) .0702(11) .1880(7) .055(3)
C641 1 .3652(6) .0204(14) .1047(7) .075(4)
H64A 1 .4036(17) -.024(6) .1014(13) .076(6)
H64B 1 .366(3) .0896(15) .0680(8) .076(6)
H64C 1 .332(2) -.036(6) .0919(18) .076(6)
C65 1 .3992(5) .1509(11) .2211(7) .059(3)
H65 1 .4347(5) .1706(11) .1930(7) .076(6)
C66 1 .3903(4) .2027(10) .2947(7) .048(3)
H66 1 .4204(4) .2548(10) .3160(7) .076(6)