#------------------------------------------------------------------------------
#$Date: 2017-08-04 09:53:58 +0200 (vie 04 de ago de 2017) $
#$Revision: 199516 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/31/2103181.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_2103181
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            'C6 H12 N3 O P'
_chemical_name_systematic        1,3,5-Triaza-7-phospha-adamantane-7-oxide
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'P 3* -2'
_space_group_name_H-M_alt        'R 3 m :R'
_cell_angle_alpha                104.09
_cell_angle_beta                 104.09
_cell_angle_gamma                104.09
_cell_formula_units_Z            1
_cell_length_a                   5.8847
_cell_length_b                   5.8847
_cell_length_c                   5.8847
_cell_volume                     181.512
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_20S
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-04

 Changing the space group from 'R 3 -2"' to 'P 3* -2' after consulting the
 original publication.

 Antanas Vaitkus,
 2017-08-03

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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 'Rhombohedral' changed to
'rhombohedral' 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      R3m
_cod_original_formula_sum        ' C6H12N3OP '
_cod_database_code               2103181
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 y,x,z
5 z,y,x
6 x,z,y
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P .0 .0 .0
O -.2022 -.2022 -.2022
C1 .0154 .0154 .3158
N .2272 .2272 .4920
C2 .2050 .4614 .4614
H1 -.1353 .0306 .3439
H2 .0238 .4585 .4585
H3 .3402 .5878 .5878
loop_
_atom_type_symbol
C
P
O
N
