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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100796.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_2100796
loop_
_publ_author_name
'Bürgi, H.-B.'
'Raselli, A.'
'Braga, D.'
'Grepioni, F.'
_publ_section_title
;
 Structure of (η⁶-C₆H₆)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                 100.790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0280(10)
_cell_length_b                   11.001(2)
_cell_length_c                   6.7630(10)
_cell_volume                     440.55(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.308
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_F_000             252
_cod_data_source_file            ge0298.cif
_cod_data_source_block           ge0298b
_cod_original_cell_volume        440.55
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C9 H6 Mo1 O3'
_cod_database_code               2100796
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo .33233(2) .25 .02771
C(1) .19537(17) .18628(9) -.31053(14)
C(2) .3984(2) .12130(10) -.2377(2)
C(3) .5985(2) .18540(10) -.1662(2)
C(4) .5633(3) .25 .2736(2)
O(4) .7079(3) .25 .4133(3)
C(5) .1665(2) .12960(10) .1571(2)
O(5) .0663(3) .05930(10) .2337(2)
H(1) .082 .136 -.343
H(2) .394 .042 -.240
H(3) .719 .143 -.130
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mo C(1) 2.3870(10)
Mo C(2) 2.3780(10)
Mo C(3) 2.3640(10)
Mo C(4) 1.9590(10)
Mo C(5) 1.9610(10)
C(4) O(4) 1.159(2)
C(5) O(5) 1.162(2)
C(1) C(2) 1.4230(10)
C(2) C(3) 1.403(2)
C(1) H(1) .87
C(2) H(2) .88
C(3) H(3) .86
