#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/38/4343805.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4343805
loop_
_publ_author_name
'la Placa, S.J.'
'Hamilton, W.C.'
'Davison, A.'
'Ibers, J.A.'
_publ_section_title
;
 Nature of the metal-hydrogen bond in transition metal-hydrogen complexes:
 Neutron and X-ray diffraction studies of beta pentacarbonylmanganese
 hydride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1928
_journal_page_last               1935
_journal_volume                  8
_journal_year                    1969
_chemical_formula_sum            'C5 H Mn O5'
_chemical_name_systematic        'H Mn (C O)5'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.2
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.16
_cell_length_b                   6.28
_cell_length_c                   19.34
_cell_volume                     1476.571
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            laPlaca_INOCAJ_1969_1825.cif
_cod_data_source_block           C5H1Mn1O5
_cod_original_formula_sum        'C5 H1 Mn1 O5'
_cod_database_code               4343805
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O4 O-2 -0.0677 0.6091 0.1715 1 0.0
O2 O-2 -0.1173 0.0299 0.0671 1 0.0
C2 C+2 -0.044 0.1182 0.0853 1 0.0
H1 H 0.0363 0.1553 0.1958 1 0.0
O3 O-2 0.2538 0.4335 0.2189 1 0.0
C1 C+2 0.124 0.376 0.0448 1 0.0
O1 O-2 0.1494 0.4534 -0.0059 1 0.0
Mn1 Mn 0.0785 0.2596 0.1257 1 0.0
C3 C+2 0.1891 0.3661 0.1823 1 0.0
C5 C+2 0.1539 0.0052 0.1207 1 0.0
O5 O-2 0.1989 -0.154 0.1186 1 0.0
C4 C+2 -0.0117 0.4776 0.1523 1 0.0
