#------------------------------------------------------------------------------
#$Date: 2018-08-13 00:25:45 +0300 (Mon, 13 Aug 2018) $
#$Revision: 209637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/23/2012394.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_2012394
loop_
_publ_author_name
'Otto, Stefanus'
'Muller, Alfred Johannes'
_publ_section_title
;
 cis-Dichlorobis(triethylarsine)platinum(II) and
 cis-dichlorobis(triethylphosphine)platinum(II)
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   12
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_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 As)2]'
_chemical_formula_moiety         'C12 H30 As2 Cl2 Pt'
_chemical_formula_sum            'C12 H30 As2 Cl2 Pt'
_chemical_formula_weight         590.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0566(16)
_cell_length_b                   17.754(4)
_cell_length_c                   13.083(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1866.4(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.100
_cod_duplicate_entry             1000020
_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      'P 21/n'
_cod_database_code               2012394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 .23175(2) .197343(9) .191580(13) .02951(6) Uani d . 1 . . Pt
As1 .34578(5) .07684(2) .22491(3) .03068(10) Uani d . 1 . . As
As2 .48241(6) .26115(2) .16514(4) .03327(11) Uani d . 1 . . As
Cl1 .08491(18) .31085(7) .17214(12) .0565(4) Uani d . 1 . . Cl
Cl2 -.01854(15) .13713(8) .22449(12) .0573(4) Uani d . 1 . . Cl
C111 .5813(6) .0591(2) .2122(4) .0434(12) Uani d . 1 . . C
H11A .6046 .0683 .1415 .059(5) Uiso calc R 1 . . H
H11B .6439 .0958 .2542 .059(5) Uiso calc R 1 . . H
C112 .6456(7) -.0192(3) .2422(5) .0681(18) Uani d . 1 . . C
H11C .6388 -.0264 .3145 .092(5) Uiso calc R 1 . . H
H11D .7594 -.0238 .2258 .092(5) Uiso calc R 1 . . H
H11E .5792 -.0565 .2053 .092(5) Uiso calc R 1 . . H
C121 .3091(7) .0442(3) .3639(4) .0455(12) Uani d . 1 . . C
H12A .1903 .0427 .3717 .059(5) Uiso calc R 1 . . H
H12B .3520 -.0065 .3739 .059(5) Uiso calc R 1 . . H
C122 .3904(10) .0946(4) .4449(4) .081(2) Uani d . 1 . . C
H12C .5083 .0957 .4383 .092(5) Uiso calc R 1 . . H
H12D .3690 .0756 .5114 .092(5) Uiso calc R 1 . . H
H12E .3460 .1445 .4368 .092(5) Uiso calc R 1 . . H
C131 .2339(7) -.0035(3) .1456(4) .0482(13) Uani d . 1 . . C
H13A .2885 -.0509 .1636 .059(5) Uiso calc R 1 . . H
H13B .1199 -.0070 .1643 .059(5) Uiso calc R 1 . . H
C132 .2333(9) .0077(4) .0309(5) .0701(18) Uani d . 1 . . C
H13C .1811 .0549 .0125 .092(5) Uiso calc R 1 . . H
H13D .1727 -.0326 -.0036 .092(5) Uiso calc R 1 . . H
H13E .3457 .0079 .0111 .092(5) Uiso calc R 1 . . H
C211 .4630(7) .3668(3) .1233(4) .0542(14) Uani d . 1 . . C
H21A .3913 .3925 .1684 .059(5) Uiso calc R 1 . . H
H21B .5721 .3900 .1321 .059(5) Uiso calc R 1 . . H
C212 .3950(9) .3786(3) .0145(5) .0706(18) Uani d . 1 . . C
H21C .4748 .3615 -.0313 .092(5) Uiso calc R 1 . . H
H21D .3729 .4312 .0031 .092(5) Uiso calc R 1 . . H
H21E .2936 .3505 .0023 .092(5) Uiso calc R 1 . . H
C221 .6271(6) .2693(3) .2907(4) .0514(14) Uani d . 1 . . C
H22A .6623 .2193 .3128 .059(5) Uiso calc R 1 . . H
H22B .7257 .2977 .2766 .059(5) Uiso calc R 1 . . H
C222 .5421(9) .3078(3) .3771(5) .0688(18) Uani d . 1 . . C
H22C .5240 .3600 .3606 .092(5) Uiso calc R 1 . . H
H22D .6116 .3038 .4397 .092(5) Uiso calc R 1 . . H
H22E .4371 .2838 .3855 .092(5) Uiso calc R 1 . . H
C231 .6287(6) .2227(3) .0649(4) .0400(11) Uani d . 1 . . C
H23A .7011 .2631 .0454 .059(5) Uiso calc R 1 . . H
H23B .6985 .1834 .0967 .059(5) Uiso calc R 1 . . H
C232 .5369(8) .1912(3) -.0309(5) .0606(16) Uani d . 1 . . C
H23C .4677 .1500 -.0127 .092(5) Uiso calc R 1 . . H
H23D .6159 .1737 -.0770 .092(5) Uiso calc R 1 . . H
H23E .4690 .2299 -.0637 .092(5) 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 .02428(9) .03401(9) .03033(9) .00395(7) .00265(6) .00006(7)
As1 .0277(2) .0305(2) .0341(2) .00035(17) .00402(18) .00045(18)
As2 .0317(2) .0325(2) .0359(2) -.00120(18) .00457(19) -.00042(19)
Cl1 .0492(8) .0485(7) .0729(10) .0213(6) .0117(7) .0099(6)
Cl2 .0249(6) .0626(8) .0854(10) .0004(6) .0094(6) .0121(7)
C111 .034(3) .034(2) .064(3) .005(2) .013(2) .006(2)
C112 .049(3) .058(3) .100(5) .025(3) .022(3) .030(3)
C121 .049(3) .048(3) .040(3) .001(2) .010(2) .007(2)
C122 .129(7) .073(4) .040(3) -.008(4) -.003(4) -.002(3)
C131 .048(3) .041(3) .055(3) -.005(2) -.005(2) -.008(2)
C132 .081(5) .077(4) .051(4) -.012(4) -.004(3) -.016(3)
C211 .064(4) .036(3) .064(4) -.001(2) .015(3) .004(3)
C212 .095(5) .053(3) .065(4) .017(3) .017(4) .016(3)
C221 .043(3) .051(3) .057(3) -.001(2) -.010(3) -.004(3)
C222 .078(5) .084(4) .044(3) .002(3) -.002(3) -.019(3)
C231 .034(3) .044(2) .044(3) .001(2) .013(2) .005(2)
C232 .071(4) .059(3) .053(4) .002(3) .019(3) -.011(3)
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 Cl1 . 2.3412(12) yes
Pt Cl2 . 2.3498(13) yes
Pt As1 . 2.3563(6) yes
Pt As2 . 2.3630(6) yes
As1 C111 . 1.942(5) yes
As1 C131 . 1.946(4) yes
As1 C121 . 1.952(5) yes
As2 C221 . 1.949(5) yes
As2 C231 . 1.950(5) yes
As2 C211 . 1.957(5) yes
C111 C112 . 1.525(6) ?
C111 H11A . .9700 ?
C111 H11B . .9700 ?
C112 H11C . .9600 ?
C112 H11D . .9600 ?
C112 H11E . .9600 ?
C121 C122 . 1.500(7) ?
C121 H12A . .9700 ?
C121 H12B . .9700 ?
C122 H12C . .9600 ?
C122 H12D . .9600 ?
C122 H12E . .9600 ?
C131 C132 . 1.514(8) ?
C131 H13A . .9700 ?
C131 H13B . .9700 ?
C132 H13C . .9600 ?
C132 H13D . .9600 ?
C132 H13E . .9600 ?
C211 C212 . 1.501(8) ?
C211 H21A . .9700 ?
C211 H21B . .9700 ?
C212 H21C . .9600 ?
C212 H21D . .9600 ?
C212 H21E . .9600 ?
C221 C222 . 1.525(8) ?
C221 H22A . .9700 ?
C221 H22B . .9700 ?
C222 H22C . .9600 ?
C222 H22D . .9600 ?
C222 H22E . .9600 ?
C231 C232 . 1.515(7) ?
C231 H23A . .9700 ?
C231 H23B . .9700 ?
C232 H23C . .9600 ?
C232 H23D . .9600 ?
C232 H23E . .9600 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652334