#------------------------------------------------------------------------------
#$Date: 2017-08-04 14:51:35 +0200 (vie 04 de ago de 2017) $
#$Revision: 199518 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/31/2103184.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103184
loop_
_publ_author_name
'Marsh, Richard E.'
'Kapon, Moshe'
'Hu, Shengzhi'
'Herbstein, Frank H.'
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'K2 [Pd (C5 H6 N O2)2 Cl2] 4.5(H2 O)'
_chemical_formula_sum            'C10 H21 Cl2 K2 N2 O8.5 Pd'
_chemical_name_systematic
;
 Di-potassium trans-(dichloro-bis(glutarimidato)-palladium(II)) hydrate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 89.97
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.533
_cell_length_b                   16.225
_cell_length_c                   7.932
_cell_volume                     1999.046
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_23S
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-04

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-04
;
_cod_original_sg_symbol_H-M      Pccn
_cod_original_formula_sum        ' K2[Pd(C5H6NO2)2Cl2].4.5H20 '
_cod_database_code               2103184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Pd .5 .0 .0 0
Cl .9452 -.0631 .7396 0
O1 .3170 .0086 .1332 0
O2 .5570 .1662 .1504 0
N .4390 .0844 .1475 0
C1 .3562 .0694 .1908 0
C2 .3113 .1264 .3108 2
C3 .3536 .1981 .3570 2
C4 .4427 .2078 .3337 2
C5 .4838 .1512 .2028 0
K .7902 .0828 .6592 0
O5* .8570 .1896 .2988 2
O7* .6269 .0758 .5002 2
O9* .75 .25 .4830 2
loop_
_atom_type_symbol
C
Pd
Cl
O
N
K
