#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101934.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_2101934
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               2101934
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe .0 .0 .0
C(11) .0115(7) .2662(6) -.0532(13)
C(12) .0408(6) .1712(7) -.2285(7)
C(13) .1638(6) .0605(7) -.0739(15)
C(14) .2105(7) .0870(9) .1969(11)
C(15) .1164(11) .2141(9) .2096(9)
H(11) -.0771 .3578 -.1101
H(12) -.0216 .1783 -.4412
H(13) .2108 -.0310 -.1490
H(14) .2990 .0192 .3627
H(15) .1210 .2594 .3868
C(21) .0472(8) .2576(10) .0689(16)
C(22) .0319(8) .2073(7) -.1762(9)
C(23) .1428(13) .0815(10) -.1228(16)
C(24) .2266(6) .0542(7) .1553(16)
C(25) .1675(13) .1630(12) .2738(8)
H(21) -.0227 .3479 .0942
H(22) -.0515 .2528 -.3690
H(23) .1580 .0151 -.2680
H(24) .3164 -.0366 .2576
H(25) .2047 .1691 .4814
