#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/34/2103416.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_2103416
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 H28 N2 O'
_chemical_name_systematic
;
2,6-bis(4-dimethylaminobenzylidene)cyclohexanone
;
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.838
_cell_length_b                   9.291
_cell_length_c                   9.647
_cell_volume                     1957.346
_diffrn_ambient_temperature      298
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_6
_cod_original_cell_volume        1957.35
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_original_formula_sum        ' C24 H28 N2 O '
_cod_database_code               2103416
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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'
'-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
O1 0.5 0.2177 0.0589
C1 0.5 0.1726 0.1782
C4 0.5 0.1596 0.4726
N1,2 0.1379 0.1236 0.3286
C2,6 0.4411 0.1422 0.2515
C3,5 0.4432 0.1017 0.4030
C7,16 0.3892 0.1591 0.1777
C8,17 0.3254 0.1377 0.2183
C9,18 0.2798 0.2129 0.1432
C10,19 0.2195 0.2064 0.1768
C11,20 0.1988 0.1233 0.2869
C12,21 0.2429 0.0413 0.3571
C13,22 0.3043 0.0513 0.3255
C14,23 0.0934 0.2046 0.2541
C15,24 0.1160 0.0120 0.4203
