#------------------------------------------------------------------------------
#$Date: 2017-08-04 10:53:58 +0300 (Fri, 04 Aug 2017) $
#$Revision: 199516 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/31/2103178.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_2103178
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_sum            'C11 H6 Cl5 N O'
_chemical_name_systematic        ' O-Methyl-neopyrrolomycin '
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.06
_cell_formula_units_Z            8
_cell_length_a                   7.246
_cell_length_b                   15.512
_cell_length_c                   23.838
_cell_volume                     2679.389
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_17S
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-04

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C2221   '
_cod_original_formula_sum        'C11 H6 Cl5 N1 O1'
_cod_database_code               2103178
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Cl1 .18967 .55534 .67756 0
Cl2 .28211 .62799 .79602 0
Cl3 .29675 .82764 .81426 0
Cl4 .20274 .58655 .44433 0
Cl5 .46224 .64422 .55965 0
C1 .1720 .7194 .6440 0
C2 .2036 .6640 .6880 0
C3 .2477 .6968 .7411 0
C4 .2528 .7853 .7488 0
C5 .2254 .8423 .7045 1
C6 .1847 .8091 .6517 0
C7 .1725 .9494 .6104 3
C8 -.0616 .6895 .5704 1
C9 -.0591 .6541 .5164 1
C10 .1257 .6328 .5045 0
C11 .2319 .6540 .5494 0
O1 .1580 .8576 .6053 0
N1 .1175 .6885 .5903 0
loop_
_atom_type_symbol
C
Cl
O
N
