#------------------------------------------------------------------------------
#$Date: 2018-02-05 09:34:55 +0100 (lun 05 de feb de 2018) $
#$Revision: 206176 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/18/2101880.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_2101880
loop_
_publ_author_name
'Sañé, J.'
'Ruis, J.'
'Calvet, T.'
'Cuevas-Diarte, M. A.'
_publ_section_title
;
 Chiral Molecular Alloys: Patterson-Search Structure Determination of
 <small>L</small>-Carvone and <small>DL</small>-Carvone from X-ray
 Powder Diffraction Data at 218 K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              702
_journal_page_last               707
_journal_paper_doi               10.1107/S0108768197002905
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H14 O'
_chemical_formula_weight         150.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2ac'
_space_group_name_H-M_alt        'P c m n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.9744(3)
_cell_length_b                   6.8094(6)
_cell_length_c                   20.038(7)
_cell_measurement_reflns_used    79
_cell_volume                     951.6(3)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.51
_exptl_crystal_density_diffrn    1.040
_cod_data_source_file            na0078.cif
_cod_data_source_block           na0078b
_cod_original_cell_volume        951.6(4)
_cod_original_formula_sum        'C10 H14 O1'
_cod_database_code               2101880
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 x+1/2,-y,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 -x+1/2,y,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 .0077 .2302 .2035 0.5
C2 .0018 .4225 .2356 0.5
C3 .0296 .4341 .3103 0.5
C4 -.0641 .2531 .3440 0.5
C5 .0251 .0654 .3147 0.5
C6 .0205 .0692 .2400 0.5
C7 .0047 .2228 .1275 0.5
C8 -.0469 .2561 .4192 0.5
C9 -.1873 .1822 .4562 0.5
C10 .1280 .3263 .4481 0.5
O1 -.0057 .5614 .2026 0.5
