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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/7/03/78/7037804.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_7037804
loop_
_publ_author_name
'Gruener, B.'
'Hnyk, D.'
'Stibr, B.'
'Cisarova, I.'
'Plzak, Z.'
_publ_section_title
;
 Phosphaborane chemistry. Syntheses and calculated molecular structures of
 mono- and di-chloro derivatives of 1,2-diphospha-closo-dodecaborane(10)
;
_journal_name_full
'Journal of the Chemical Society. Dalton Transactions'
_journal_page_first              2954
_journal_page_last               2959
_journal_volume                  2002
_journal_year                    2002
_chemical_formula_sum            'B10 Cl2 H8 P2'
_chemical_name_systematic        'Cl2 (P2 B10 H8)'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.283
_cell_length_b                   12.311
_cell_length_c                   13.786
_cell_volume                     2254.383
_citation_journal_id_ASTM        JCSDAA
_cod_data_source_file            Gruener_JCSDAA_2002_486.cif
_cod_data_source_block           H8B10Cl2P2
_cod_original_formula_sum        'H8 B10 Cl2 P2'
_cod_database_code               7037804
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z
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
Cl1 Cl -0.21589 0.60517 0.22862 1 0.0
H8 H -0.45 0.625 -0.089 1 0.0
H2 H -0.386 0.948 0.067 1 0.0
B4 B -0.4951 0.8134 0.134 1 0.0
H5 H -0.324 0.816 -0.09 1 0.0
P2 P -0.45287 0.6715 0.20848 1 0.0
H4 H -0.247 0.621 -0.004 1 0.0
B6 B -0.3037 0.6661 0.0254 1 0.0
H6 H -0.528 0.836 -0.037 1 0.0
B3 B -0.3894 0.8793 0.069 1 0.0
B1 B -0.3052 0.6719 0.1527 1 0.0
B2 B -0.2761 0.7933 0.0816 1 0.0
H1 H -0.207 0.821 0.084 1 0.0
H7 H -0.585 0.648 0.075 1 0.0
B7 B -0.3526 0.7879 -0.0245 1 0.0
P1 P -0.3537 0.82394 0.20412 1 0.0
H3 H -0.407 0.514 0.095 1 0.0
B9 B -0.5168 0.6815 0.0757 1 0.0
Cl2 Cl -0.59176 0.88997 0.19112 1 0.0
B5 B -0.4028 0.5978 0.0868 1 0.0
B8 B -0.4817 0.7991 0.0067 1 0.0
B10 B -0.4288 0.6704 -0.0213 1 0.0
