
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2008  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
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data_CSD_CIF_KCLEPT03
_audit_creation_date 1976-05-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KCLEPT03
_chemical_formula_sum 'C2 H6 Cl3 K1 O1 Pt1'
_chemical_formula_moiety
;
C2 H4 Cl3 Pt1 1-,K1 1+,H2 O1
;
_journal_coden_Cambridge 9
_journal_volume 14
_journal_year 1975
_journal_page_first 2653
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"R.A.Love"
"T.F.Koetzle"
"G.J.B.Williams"
"L.C.Andrews"
"R.Bau"
_chemical_name_systematic
;
Potassium trichloroethylene platinate monohydrate
;
_chemical_name_common
;
Zeise's salt
;
_cell_volume    873.305
_exptl_crystal_density_diffrn 2.95
_exptl_special_details
;
P21/c polymorph

;
_diffrn_ambient_temperature ?
_diffrn_radiation_probe 'neutron radiation'
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.07
_refine_ls_wR_factor_gt 0.07
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 11.212(3)
_cell_length_b 8.424(6)
_cell_length_c 9.696(6)
_cell_angle_alpha 90
_cell_angle_beta 107.52(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
K 1.33
O 0.68
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.07630 0.23740 0.05370
Cl2 Cl 0.28480 0.52090 0.09260
Cl3 Cl 0.29170 -0.02120 0.03640
C1 C 0.43900 0.27150 -0.02660
C2 C 0.48560 0.25660 0.12120
H1 H 0.43040 0.38740 -0.08010
H2 H 0.43580 0.16980 -0.09660
H3 H 0.51730 0.35880 0.18960
H4 H 0.52240 0.14400 0.17040
H5 H -0.20550 0.38190 0.13720
H6 H -0.18760 0.38890 0.29730
K1 K -0.06060 0.04520 0.25250
O1 O -0.14720 0.35370 0.23090
Pt1 Pt 0.28620 0.25050 0.05950
#END
