#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101932.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_2101932
loop_
_publ_author_name
'Brock, C. P.'
'Fu, Y.'
_publ_section_title
;
 Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              928
_journal_page_last               938
_journal_paper_doi               10.1107/S0108768197005132
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H10 Fe'
_chemical_formula_weight         186.04
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 120.95(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.443(5)
_cell_length_b                   7.572(4)
_cell_length_c                   5.824(4)
_cell_volume                     395.0(5)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0399
_cod_data_source_file            cr0517.cif
_cod_original_formula_sum        'C10 H10 Fe1'
_cod_database_code               2101932
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe .0 .0 .0
C(11) .0227(4) .2623(4) -.0218(10)
C(12) .0395(3) .1790(5) -.2170(6)
C(13) .1593(4) .0635(4) -.0900(8)
C(14) .2165(4) .0753(5) .1836(7)
C(15) .1322(5) .1982(5) .2258(7)
H(11) -.0624 .3567 -.0567
H(12) -.0304 .1975 -.4297
H(13) .1985 -.0233 -.1871
H(14) .3079 -.0006 .3359
H(15) .1467 .2342 .4165
