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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/46/4124636.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_4124636
loop_
_publ_author_name
'Calabrese, J.C.'
'Fischer, M.B.'
'Gaines, D.F.'
'Lott, J.W.'
_publ_section_title
;
 A new type of metalloborane. Structural and spectroscopic
 characterization of tricarbonylmanganese tridecahydrooctaborate, (C O)3
 Mn B8 H13
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6318
_journal_page_last               6323
_journal_volume                  96
_journal_year                    1974
_chemical_formula_sum            'C3 H13 B8 Mn O3'
_chemical_name_systematic        'Mn (C O)3 B8 H13'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.549
_cell_length_b                   5.506
_cell_length_c                   19.26
_cell_volume                     1224.720
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Calabrese_JACSAT_1974_1637.cif
_cod_data_source_block           C3H13B8Mn1O3
_cod_original_cell_volume        1224.72
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,z,x)'
_cod_original_formula_sum        'C3 H13 B8 Mn1 O3'
_cod_database_code               4124636
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y,-z
-x,-y,-z
x,-y-1/2,z-1/2
x-1/2,y-1/2,-z-1/2
-x-1/2,y,z
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
H8 H 0.25 -0.0314 -0.0812 1 0.0
H1 H 0.25 0.3914 0.1077 1 0.0
O1 O-2 0.25 -0.0927 0.3042 1 0.0
H2 H 0.25 0.5354 -0.0352 1 0.0
H4 H 0.046 0.2828 0.0227 1 0.0
Mn1 Mn 0.25 0.22261 0.18015 1 0.0
H3 H 0.1456 -0.1858 0.0796 1 0.0
B4 B 0.1249 0.1966 0.0172 1 0.0
O2 O-2 0.0656 0.5384 0.2354 1 0.0
B2 B 0.25 0.3483 -0.0211 1 0.0
C1 C+2 0.25 0.0295 0.2566 1 0.0
H5 H 0.1241 0.169 -0.1162 1 0.0
B5 B 0.1735 0.1381 -0.0697 1 0.0
C2 C+2 0.1368 0.4161 0.2146 1 0.0
H6 H 0.1312 0.0481 0.1451 1 0.0
B3 B 0.172 -0.0041 0.0927 1 0.0
H7 H 0.1166 0.0326 -0.0229 1 0.0
B1 B 0.25 0.2337 0.0644 1 0.0
