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#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/23/2012395.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_2012395
loop_
_publ_author_name
'Otto, Stefanus'
'Muller, Alfred Johannes'
_publ_section_title
;
cis-Dichlorobis(triethylarsine)platinum(II) and
cis-dichlorobis(triethylphosphine)platinum(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1405
_journal_page_last               1407
_journal_paper_doi               10.1107/S0108270101016043
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pt Cl2 (C6 H15 P1)2]'
_chemical_formula_moiety         'C12 H30 Cl2 P2 Pt'
_chemical_formula_sum            'C12 H30 Cl2 P2 Pt'
_chemical_formula_weight         502.29
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.773(4)
_cell_length_b                   7.5310(15)
_cell_length_c                   13.726(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1816.1(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.837
_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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2012395
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pt .08960(2) .33029(2) .14145(2) .02873(7) Uani d . 1 . . Pt
P1 -.03044(11) .3783(3) .00820(15) .0323(3) Uani d . 1 . . P
P2 .15326(11) .4669(2) .06151(15) .0310(3) Uani d . 1 . . P
Cl1 .20485(12) .2581(3) .29721(16) .0456(4) Uani d . 1 . . Cl
Cl2 .02913(17) .1786(3) .2319(2) .0523(6) Uani d . 1 . . Cl
C111 -.0511(5) .5107(13) -.1136(8) .049(2) Uani d . 1 . . C
H11A -.0258 .6245 -.0897 .056(6) Uiso calc R 1 . . H
H11B -.0285 .4517 -.1544 .056(6) Uiso calc R 1 . . H
C112 -.1338(6) .5451(17) -.1910(10) .064(3) Uani d . 1 . . C
H11C -.1584 .4353 -.2235 .113(11) Uiso calc R 1 . . H
H11D -.1375 .6256 -.2475 .113(11) Uiso calc R 1 . . H
H11E -.1582 .5966 -.1511 .113(11) Uiso calc R 1 . . H
C121 -.0784(6) .1672(9) -.0468(9) .0429(19) Uani d . 1 . . C
H12A -.0771 .0963 .0130 .056(6) Uiso calc R 1 . . H
H12B -.1313 .1907 -.0971 .056(6) Uiso calc R 1 . . H
C122 -.0438(7) .0607(13) -.1061(10) .064(3) Uani d . 1 . . C
H12C -.0488 .1254 -.1694 .113(11) Uiso calc R 1 . . H
H12D -.0697 -.0510 -.1288 .113(11) Uiso calc R 1 . . H
H12E .0091 .0402 -.0579 .113(11) Uiso calc R 1 . . H
C131 -.0886(6) .4812(12) .0646(8) .0488(19) Uani d . 1 . . C
H13A -.1410 .4856 .0079 .056(6) Uiso calc R 1 . . H
H13B -.0869 .4073 .1235 .056(6) Uiso calc R 1 . . H
C132 -.0632(11) .6688(13) .1085(15) .073(4) Uani d . 1 . . C
H13C -.0113 .6661 .1645 .113(11) Uiso calc R 1 . . H
H13D -.0950 .7134 .1389 .113(11) Uiso calc R 1 . . H
H13E -.0674 .7448 .0498 .113(11) Uiso calc R 1 . . H
C211 .2563(5) .4640(12) .1434(7) .0455(17) Uani d . 1 . . C
H21A .2693 .5226 .2127 .056(6) Uiso calc R 1 . . H
H21B .2729 .3415 .1594 .056(6) Uiso calc R 1 . . H
C212 .3006(6) .5532(15) .0900(9) .055(2) Uani d . 1 . . C
H21C .2826 .5093 .0166 .113(11) Uiso calc R 1 . . H
H21D .3538 .5269 .1318 .113(11) Uiso calc R 1 . . H
H21E .2931 .6794 .0880 .113(11) Uiso calc R 1 . . H
C221 .1378(6) .3677(13) -.0688(8) .0455(18) Uani d . 1 . . C
H22A .0836 .3611 -.1175 .056(6) Uiso calc R 1 . . H
H22B .1606 .4430 -.1032 .056(6) Uiso calc R 1 . . H
C222 .1726(11) .1801(12) -.0526(13) .071(4) Uani d . 1 . . C
H22C .2267 .1893 -.0251 .113(11) Uiso calc R 1 . . H
H22D .1510 .1184 -.1214 .113(11) Uiso calc R 1 . . H
H22E .1617 .1159 -.0010 .113(11) Uiso calc R 1 . . H
C231 .1332(6) .7041(11) .0355(9) .047(2) Uani d . 1 . . C
H23A .1643 .7531 .0042 .056(6) Uiso calc R 1 . . H
H23B .0802 .7204 -.0172 .056(6) Uiso calc R 1 . . H
C232 .1498(10) .8042(15) .1424(14) .074(4) Uani d . 1 . . C
H23C .1326 .7344 .1852 .113(11) Uiso calc R 1 . . H
H23D .1236 .9161 .1247 .113(11) Uiso calc R 1 . . H
H23E .2036 .8244 .1836 .113(11) Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt .02999(12) .03011(10) .02696(10) .00048(11) .01382(8) .00179(11)
P1 .0290(9) .0342(7) .0346(8) .0027(7) .0154(7) .0041(7)
P2 .0317(8) .0308(7) .0311(8) -.0016(6) .0150(7) .0018(6)
Cl1 .0347(9) .0601(12) .0355(9) .0036(8) .0104(7) .0104(8)
Cl2 .0498(14) .0678(14) .0450(12) -.0028(9) .0265(11) .0167(8)
C111 .032(4) .065(5) .048(5) .007(4) .016(3) .022(4)
C112 .043(5) .083(6) .060(6) .015(5) .018(4) .033(5)
C121 .029(4) .044(4) .047(5) -.007(3) .010(4) -.003(3)
C122 .073(7) .040(4) .079(7) -.004(4) .034(6) -.015(4)
C131 .047(5) .059(5) .047(5) .012(4) .027(4) .003(3)
C132 .096(12) .057(7) .083(10) .015(5) .054(10) -.006(4)
C211 .037(4) .056(4) .042(4) -.001(3) .017(3) .009(3)
C212 .042(5) .071(6) .053(5) -.016(4) .023(4) .002(4)
C221 .048(5) .049(4) .044(4) .001(4) .025(4) -.005(3)
C222 .106(13) .053(6) .074(9) -.007(5) .057(9) -.022(4)
C231 .048(5) .034(3) .058(5) -.008(3) .025(4) .001(3)
C232 .096(11) .046(5) .091(10) -.010(5) .052(9) -.016(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt P1 . 2.264(2) yes
Pt P2 . 2.2616(18) yes
Pt Cl1 . 2.364(2) yes
Pt Cl2 . 2.374(2) yes
P1 C111 . 1.824(8) yes
P1 C131 . 1.827(9) yes
P1 C121 . 1.827(7) yes
P2 C211 . 1.821(9) yes
P2 C231 . 1.829(9) yes
P2 C221 . 1.831(9) yes
C111 C112 . 1.509(13) ?
C111 H11A . .9700 ?
C111 H11B . .9700 ?
C112 H11C . .9600 ?
C112 H11D . .9600 ?
C112 H11E . .9600 ?
C121 C122 . 1.511(15) ?
C121 H12A . .9700 ?
C121 H12B . .9700 ?
C122 H12C . .9600 ?
C122 H12D . .9600 ?
C122 H12E . .9600 ?
C131 C132 . 1.528(15) ?
C131 H13A . .9700 ?
C131 H13B . .9700 ?
C132 H13C . .9600 ?
C132 H13D . .9600 ?
C132 H13E . .9600 ?
C211 C212 . 1.531(12) ?
C211 H21A . .9700 ?
C211 H21B . .9700 ?
C212 H21C . .9600 ?
C212 H21D . .9600 ?
C212 H21E . .9600 ?
C221 C222 . 1.542(14) ?
C221 H22A . .9700 ?
C221 H22B . .9700 ?
C222 H22C . .9600 ?
C222 H22D . .9600 ?
C222 H22E . .9600 ?
C231 C232 . 1.545(17) ?
C231 H23A . .9700 ?
C231 H23B . .9700 ?
C232 H23C . .9600 ?
C232 H23D . .9600 ?
C232 H23E . .9600 ?