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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/14/2101470.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_2101470
loop_
_publ_author_name
'Antipin, M. Yu.'
'Boese, R.'
_publ_section_title
;
 Structure of vanadocene in the temperature interval 108--357 K and the
 nature of the ring disorder
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              314
_journal_page_last               322
_journal_paper_doi               10.1107/S0108768195012213
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H10 V'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 89.95(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.7720(10)
_cell_length_b                   8.111(2)
_cell_length_c                   8.981(2)
_cell_volume                     420.4(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            bk0022.cif
_cod_original_formula_sum        'C10 H10 V1'
_cod_database_code               2101470
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,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
V .0 .0 .0 .02680(10)
C(1) -.2636(3) -.0772(2) .1742(2) .0373(4)
C(2) -.2769(3) -.1870(2) .0551(2) .0373(4)
C(3) -.0650(4) -.2694(2) .0435(2) .0449(5)
C(4) .0823(3) -.2095(3) .1575(2) .0490(5)
C(5) -.0438(4) -.0897(2) .2378(2) .0415(4)
C(15) -.2069(16) -.0851(16) .1681(15) .0600
C(12) -.2788(16) -.1842(16) .0463(15) .0600
C(23) -.0877(16) -.2827(16) .0015(15) .0600
C(34) .1024(16) -.2444(16) .0956(15) .0600
C(45) .0288(16) -.1223(16) .1986(15) .0600
