#------------------------------------------------------------------------------
#$Date: 2017-08-03 16:21:57 +0300 (Thu, 03 Aug 2017) $
#$Revision: 199498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/31/2103168.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_2103168
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_moiety         'C22 H10 Cl12 Cu2 N2 O8'
_chemical_formula_sum            'C22 H10 Cl12 Cu2 N2 O8'
_chemical_name_systematic
;
 bis(benzonitrile-N)-tetrakis(μ²-trichloroacetato-O,O')di-copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 126.34
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.468
_cell_length_b                   10.130
_cell_length_c                   18.911
_cell_volume                     3621.375
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_7S
_cod_depositor_comments
;
 Adding the _chemical_formula_moiety and _chemical_formula_sum data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-03
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               2103168
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'
'-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
Cu1 .0366 .0805 -.0180
Cl1,7 .2144 -.0888 .2934
Cl2,8 .1172 .0324 .3188
Cl3,9 .1968 .1917 .2796
Cl4,10 .0891 -.4594 .0222
Cl5,11 .1648 -.2913 -.0154
Cl6,12 .0208 -.3465 -.1474
O1,6 -.0455 .0491 -.1396
O2,5 .1055 .0812 .1102
O3,8 -.0158 .2200 -.0064
O4,7 .0756 -.0880 -.0234
N1,2 .0888 .2064 -.0540
C1,12 .0949 .0231 .1595
C2,13 .1518 .0409 .2576
C3,14 .0562 -.1970 -.0144
C4,15 .0826 -.3193 -.0360
C5,16 .1118 .2647 -.0816
C6,17 .1416 .3380 -.1179
C7,18 .2064 .3971 -.0610
C8,19 .2362 .4613 -.0974
C9,20 .2017 .4669 -.1818
C10,21 .1367 .4158 -.2408
C11,22 .1040 .3414 -.2082
loop_
_atom_type_symbol
C
Cu
Cl
O
N
