#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/12/9011251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9011251
loop_
_publ_author_name
'Marsh, R. E.'
'Herbstein, F. H.'
_publ_section_title
;
 More space-group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     C16H25NO
_chemical_formula_sum            'C16 N O'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.00
_cell_angle_gamma                90
_cell_length_a                   24.28
_cell_length_b                   8.76
_cell_length_c                   14.03
_cell_formula_units_Z            8
_cell_volume                     2838.029
_database_code_amcsd             0009818
_exptl_crystal_density_diffrn    1.040
_cod_database_code               9011251
_amcsd_formula_title             C16H25NO
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
C1 0.30150 0.38720 0.41640 0.02720 1
C2 0.36590 0.34210 0.47230 0.01670 0
C3 0.37520 0.26510 0.57620 0.02750 2
C4 0.42830 0.33550 0.64820 0.03350 2
C5 0.42460 0.49920 0.61540 0.03980 2
C6 0.40290 0.49790 0.50110 0.02460 1
C7 0.36520 0.62970 0.44610 0.03320 1
C8 0.34000 0.59290 0.33250 0.05270 2
C9 0.30000 0.45850 0.32020 0.03060 0
C10 0.27840 0.50840 0.47400 0.03590 2
C11 0.31200 0.66300 0.48390 0.04340 2
C12 0.45000 0.20350 0.44150 0.02240 2
C13 0.47090 0.14360 0.35930 0.02930 2
C14 0.43480 0.00760 0.30670 0.04090 2
C15 0.37010 0.05010 0.27310 0.03900 2
C16 0.35290 0.11710 0.36100 0.02760 2
N 0.38790 0.25240 0.40400 0.01660 0
O 0.27050 0.41120 0.23530 0.05810 0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009818
