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#$Date: 2016-06-21 15:35:55 +0300 (Tue, 21 Jun 2016) $
#$Revision: 183818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/05/1100525.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_1100525
loop_
_publ_author_name
'Elschenbroich, Christoph'
'Kroker, J\"org'
'Nowotny, Mathias'
'Behrendt, Andreas'
'Metz, Bernhard'
'Harms, Klaus'
_publ_section_title
;
 \h^6^-Coordination of Arsenine to Titanium, Vanadium, and Chromium
;
_journal_coden_ASTM              ORGND7
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1495
_journal_page_last               1503
_journal_paper_doi               10.1021/om9810091
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C10 H10 As2 Ti'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.15(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.555(2)
_cell_length_b                   7.984(2)
_cell_length_c                   9.859(3)
_diffrn_ambient_temperature      123
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C10 H10 As2 Ti1'
_cod_database_code               1100525
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 1.00000 0.00000 1.00000
As1 As 1.1581(11) -0.2596(5) 0.9200(8)
C1 C 0.928(2) -0.2797(7) 1.0074(8)
C2 C 0.6884(3) -0.1765(2) 0.97249(19)
C3 C 0.7015(12) -0.0417(6) 0.8340(7)
C4? C 0.9741(11) -0.0350(5) 0.7400(6)
As2 As 1.110(2) -0.1206(12) 0.7940(11)
C5 C 0.872(4) -0.0311(11) 0.7803(13)
C6? C 1.082(5) -0.2678(15) 0.9505(18)
C7? C 1.140(2) -0.153(3) 0.827(2)
C8? C 0.684(3) -0.070(4) 0.873(4)
C9? C 0.843(5) -0.263(2) 1.0179(17)
As1B* As 0.8419(11) 0.2596(5) 1.0800(8)
C1B* C 1.072(2) 0.2797(7) 0.9926(8)
C2B* C 1.3116(3) 0.1765(2) 1.02751(19)
C3B* C 1.2985(12) 0.0417(6) 1.1660(7)
As2B* As 0.890(2) 0.1206(12) 1.2060(11)
C5B* C 1.128(4) 0.0311(11) 1.2197(13)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.70
As 1.03
Ti 1.47