#------------------------------------------------------------------------------
#$Date: 2017-08-07 04:53:34 +0300 (Mon, 07 Aug 2017) $
#$Revision: 199607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/34/2103420.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_2103420
loop_
_publ_author_name
'Herbstein, Frank H.'
'Hu, Shengzhi'
'Kapon, Moshe'
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C24 H18 Cl2 Cu N4 O9'
_chemical_name_systematic
;
[Cu(H2O)(phenanthroline)2](ClO4)2
;
_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                 100.10
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.177
_cell_length_b                   8.199
_cell_length_c                   16.246
_cell_volume                     2514.810
_diffrn_ambient_temperature      300
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_10
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

 Added _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09
;
_cod_original_cell_volume        2514.81
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        ' C24 H18 Cl2 Cu  N4 O9'
_cod_database_code               2103420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z + 1/2'
'-x, y,  -z + 1/2'
'-x, -y, -z '
'x + 1/2, y + 1/2, z'
'x + 1/2, -y + 1/2, z + 1/2'
'-x + 1/2, y + 1/2,  -z + 1/2'
'-x + 1/2, -y + 1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Cu Cu 0.0000 -0.0609 0.2500 0
Ow O 0.0000 0.2099 0.2500 2
N1,4 N -0.0288 -0.1554 0.3554 0
N2,3 N 0.0943 -0.0496 0.3236 0
C1,22 C -0.0910 -0.2145 0.3690 1
C2,21 C -0.0988 -0.2803 0.4467 1
C3,20 C -0.0420 -0.2879 0.5097 1
C4,19 C 0.0238 -0.2291 0.4973 0
C518 C 0.0871 -0.2359 0.5605 1
C6,17 C 0.1480 -0.1704 0.5449 1
C7,16 C 0.1539 -0.1055 0.4645 0
C8,15 C 0.2168 -0.0427 0.4433 1
C9,14 C 0.2170 0.0128 0.3639 1
C10,13 C 0.1541 0.0092 0.3050 1
C11,24 C 0.0935 -0.1054 0.4018 0
C12,23 C 0.0275 -0.1653 0.4184 0
