#------------------------------------------------------------------------------
#$Date: 2018-02-04 23:40:03 +0100 (Sun, 04 Feb 2018) $
#$Revision: 206169 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/34/43/4344314.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_4344314
loop_
_publ_author_name
'la Placa, S.J.'
'Hamilton, W.C.'
'Ibers, J.A.'
_publ_section_title
;
 Crystal and molecular structure of manganese pentacarbonyl hydride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1491
_journal_page_last               1495
_journal_volume                  3
_journal_year                    1964
_chemical_formula_sum            'C5 H Mn O5'
_chemical_name_systematic        '(Mn (C O)5) H'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.3
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.18
_cell_length_b                   6.35
_cell_length_c                   19.2
_cell_volume                     1482.523
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            laPlaca_INOCAJ_1964_1954.cif
_cod_data_source_block           C5H1Mn1O5
_cod_original_formula_sum        'C5 H1 Mn1 O5'
_cod_database_code               4344314
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x,-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
C3 C+2 -0.1237 0.4812 0.0664 1 0.0
O3 O-2 -0.1108 0.6156 0.0291 1 0.0
Mn1 Mn+1 -0.15152 0.2554 0.12285 1 0.0
O1 O-2 -0.0542 0.4377 0.2537 1 0.0
O2 O-2 -0.2197 -0.1587 0.1781 1 0.0
C1 C+2 -0.0913 0.3666 0.2037 1 0.0
C2 C+2 -0.194 -0.0005 0.1589 1 0.0
O4 O-2 0.0522 0.0474 0.0792 1 0.0
O5 O-2 -0.377 0.4204 0.1349 1 0.0
C4 C+2 -0.0247 0.1283 0.0963 1 0.0
C5 C+2 -0.2906 0.3563 0.1315 1 0.0
