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#$Date: 2012-02-03 18:16:24 +0100 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003109.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_2003109
loop_
_publ_author_name
;
Robert E. Dinnebier
;
_publ_section_title
;
 Disorder determined by high-resolution powder diffraction: structure
 of pentamethylcyclopentadienyllithium
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              35
_journal_page_last               44
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C10 H15 Li'
_chemical_formula_weight         142.17
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.7711(5)
_cell_length_b                   14.7711(5)
_cell_length_c                   3.82206(6)
_cell_measurement_temperature    293
_cell_volume                     722.19(4)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84979
_exptl_crystal_density_diffrn    0.980
_[local]_cod_data_source_file    se0236.cif
_[local]_cod_data_source_block   Model
_cod_database_code               2003109
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Li 0.6666 0.3333 0.5 0.060 1
C11 0.714 0.427 0 0.062(2) 0.3333
C12 0.758 0.362 0 0.062(2) 0.1666
C13 0.677 0.258 0 0.062(2) 0.1666
C21 0.774 0.547 0 0.046(3) 0.3333
C22 0.876 0.400 0 0.046(3) 0.1666
C23 0.689 0.160 0 0.046(3) 0.1666