#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000104.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_5000104
_journal_name_full               'Acta Crystallographica B'
_journal_volume                  56
_journal_year  2000
_journal_page_first  486
_journal_page_last  496
_journal_coeditor_code  AN0561
_publ_section_title
;
Metastable \b-phase of benzophenone: independent structure determinations 
via X-ray powder diffraction and single crystal studies
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'H. Kutzke'
  'H. Klapper'
  'R. B. Hammond'
  'K. J. Roberts'
_chemical_formula_sum            'C13 H10 O'
_[local]_cod_chemical_formula_sum_orig 'C13 H10 O1'
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -x,y,-1/2-z
7 -1/2-x,-1/2-y,-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 16.200(4)
_cell_length_b 8.104(1)
_cell_length_c 16.248(4)
_cell_angle_alpha 90
_cell_angle_beta 112.82(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.37698(8) 0.1592(2) 0.97451(8)
C1 C 0.3758(1) 0.2532(2) 0.9152(1)
C2 C 0.4603(1) 0.3130(2) 0.9099(1)
C3 C 0.5373(1) 0.2183(2) 0.9444(1)
C4 C 0.6166(1) 0.2743(3) 0.9420(1)
C5 C 0.6207(1) 0.4289(3) 0.9073(1)
C6 C 0.5449(1) 0.5242(3) 0.8737(1)
C7 C 0.4648(1) 0.4668(2) 0.8739(1)
C8 C 0.2884(1) 0.3088(2) 0.8460(1)
C9 C 0.2187(1) 0.3516(2) 0.8713(1)
C10 C 0.1369(1) 0.3984(3) 0.8069(2)
C11 C 0.1238(1) 0.3975(2) 0.7180(2)
C12 C 0.1924(1) 0.3539(2) 0.6924(1)
C13 C 0.2750(1) 0.3113(2) 0.7566(1)
H1 H 0.533(1) 0.108(2) 0.967(1)
H2 H 0.667(1) 0.204(3) 0.963(1)
H3 H 0.680(1) 0.467(2) 0.908(1)
H4 H 0.548(1) 0.633(2) 0.850(1)
H5 H 0.412(1) 0.535(2) 0.850(1)
H6 H 0.230(1) 0.349(2) 0.935(1)
H7 H 0.092(1) 0.429(2) 0.827(1)
H8 H 0.064(1) 0.432(3) 0.672(1)
H9 H 0.185(1) 0.354(2) 0.630(1)
H10 H 0.324(1) 0.278(2) 0.739(1)
_cod_database_code 5000104