#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2102056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102056
_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  C2/c
loop_
_publ_author_name
'R.B. Hammond'
'K.J. Roberts'
_publ_section_title              'The Metastable Phase of Benzophenone ...'
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              486
_journal_page_last               496
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H10 O1'
_chemical_formula_sum            'C13 H10 O'
_[local]_cod_chemical_formula_sum_orig 'C13 H10 O1'
_chemical_formula_weight         182.22
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90.0
_cell_angle_beta                 112.82(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   16.200(4)
_cell_length_b                   8.1040(10)
_cell_length_c                   16.248(4)
_cell_volume                     1966.2(7)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    1.231
_[local]_cod_data_source_file    an0561.cif
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,-z+1/2
-x,-y,-z
+x,-y,+z+1/2
+x+1/2,+y+1/2,+z
-x+1/2,+y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
+x+1/2,-y+1/2,+z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 .37698(8) .1592(2) .97451(8) .0539(6)
C1 .37580(10) .2532(2) .91520(10) .0389(8)
C2 .46030(10) .3130(2) .90990(10) .0374(8)
C3 .53730(10) .2183(2) .94440(10) .0481(10)
C4 .61660(10) .2743(3) .94200(10) .0574(11)
C5 .62070(10) .4289(3) .90730(10) .0583(12)
C6 .54490(10) .5242(3) .87370(10) .0562(11)
C7 .46480(10) .4668(2) .87390(10) .0477(10)
C8 .28840(10) .3088(2) .84600(10) .0380(9)
C9 .21870(10) .3516(2) .87130(10) .0488(10)
C10 .13690(10) .3984(3) .8069(2) .0595(12)
C11 .12380(10) .3975(2) .7180(2) .0621(12)
C12 .19240(10) .3539(2) .69240(10) .0571(11)
C13 .27500(10) .3113(2) .75660(10) .0463(9)
H3 .5330(10) .108(2) .9670(10) .057(5)
H4 .6670(10) .204(3) .9630(10) .071(6)
H5 .6800(10) .467(2) .9080(10) .063(5)
H6 .5480(10) .633(2) .8500(10) .067(5)
H7 .4120(10) .535(2) .8500(10) .057(5)
H9 .2300(10) .349(2) .9350(10) .067(6)
H10 .0920(10) .429(2) .8270(10) .066(5)
H11 .0640(10) .432(3) .6720(10) .080(6)
H12 .1850(10) .354(2) .6300(10) .070(6)
H13 .3240(10) .278(2) .7390(10) .051(5)
_cod_database_code 2102056