#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/31/2103172.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_2103172
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            'C13 H23 Nd O2'
_chemical_name_systematic        '[Nd(?3-C3H5)3.(?-C4H8O2)] '
_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                90.26
_cell_angle_beta                 111.26
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.223
_cell_length_b                   7.813
_cell_length_c                   13.813
_cell_volume                     1430.481
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_11S
_cod_original_sg_symbol_H-M      ' C2/c  '
_cod_original_formula_sum        'C13 H23 O2 Nd'
_cod_database_code               2103172
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
Nd .0 .34054 .25
O1 .1678 .2675 .4022
C1 .1882 .1095 .4611
C2 .2630 .3572 .4251
C5 .0752 .0835 .1680
C6 .0686 .2204 .1000
C7 .1150 .3747 .1277
C11 .0779 .6527 .3259
C12 .0 .6874 .25
loop_
_atom_type_symbol
C
Nd
