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#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100795.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_2100795
loop_
_publ_author_name
'B\"urgi, H.-B.'
'Raselli, A.'
'Braga, D.'
'Grepioni, F.'
_publ_section_title
;
 Structure of (\h^6^-C~6~H~6~)Mo(CO)~3~ at room temperature and 120 K:
 motion about equilibrium and far from equilibrium
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              428
_journal_page_last               437
_journal_paper_doi               10.1107/S0108768191014404
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C9 H6 Mo O3'
_chemical_formula_weight         217.94
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.64(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.162(3)
_cell_length_b                   11.096(2)
_cell_length_c                   6.826(2)
_cell_volume                     457.1(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.261
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_F_000             252
_[local]_cod_data_source_file    ge0298.cif
_[local]_cod_data_source_block   ge0298a
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
_[local]_cod_chemical_formula_sum_orig 'C9 H6 Mo1 O3'
_cod_original_cell_volume        457.12
_cod_database_code               2100795
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo .33174(4) .25 .03310(4)
C(1) .1903(5) .1873(3) -.3023(4)
C(2) .3897(8) .1232(3) -.2315(5)
C(3) .5880(5) .1858(5) -.1602(6)
C(4) .5611(7) .25 .2784(7)
O(4) .7030(11) .25 .4153(11)
C(5) .1710(6) .1301(3) .1612(5)
O(5) .0747(15) .0610(5) .2372(10)
H(1) .057 .139 -.349
H(2) .381 .034 -.229
H(3) .712 .134 -.103
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mo C(1) 2.383(3)
Mo C(2) 2.373(4)
Mo C(3) 2.363(4)
Mo C(4) 1.961(4)
Mo C(5) 1.966(4)
C(4) O(4) 1.143(8)
C(5) O(5) 1.155(9)
C(1) C(2) 1.418(5)
C(2) C(3) 1.405(6)
C(1) H(1) .98
C(2) H(2) .99
C(3) H(3) .98