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#$Date: 2017-08-01 19:39:53 +0300 (Tue, 01 Aug 2017) $
#$Revision: 199439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/01/5000104.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_5000104
loop_
_publ_author_name
'Kutzke, Hartmut'
'Klapper, Helmut'
'Hammond, Robert B.'
'Roberts, Kevin J.'
_publ_section_title
;
 Metastable β-phase of benzophenone: independent structure determinations
 via X-ray powder diffraction and single crystal studies
;
_journal_coeditor_code           AN0561
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              486
_journal_page_last               496
_journal_paper_doi               10.1107/S0108768100000355
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H10 O1'
_chemical_formula_sum            'C13 H10 O'
_chemical_formula_weight         182.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.82(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.200(4)
_cell_length_b                   8.104(1)
_cell_length_c                   16.248(4)
_cell_measurement_temperature    223
_cell_volume                     1966.2(7)
_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    1.231
_cod_duplicate_entry             2102056
_cod_depositor_comments
;
 Adding the measurement temperature after consulting the original publication.

 Antanas Vaitkus,
 2017-08-01
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C13 H10 O1'
_cod_database_code               5000104
loop_
_space_group_symop_id
_space_group_symop_operation_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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 O .37698(8) .1592(2) .97451(8) .0539(6)
C1 C .37580(10) .2532(2) .91520(10) .0389(8)
C2 C .46030(10) .3130(2) .90990(10) .0374(8)
C3 C .53730(10) .2183(2) .94440(10) .0481(10)
C4 C .61660(10) .2743(3) .94200(10) .0574(11)
C5 C .62070(10) .4289(3) .90730(10) .0583(12)
C6 C .54490(10) .5242(3) .87370(10) .0562(11)
C7 C .46480(10) .4668(2) .87390(10) .0477(10)
C8 C .28840(10) .3088(2) .84600(10) .0380(9)
C9 C .21870(10) .3516(2) .87130(10) .0488(10)
C10 C .13690(10) .3984(3) .8069(2) .0595(12)
C11 C .12380(10) .3975(2) .7180(2) .0621(12)
C12 C .19240(10) .3539(2) .69240(10) .0571(11)
C13 C .27500(10) .3113(2) .75660(10) .0463(9)
H3 H .5330(10) .108(2) .9670(10) .057(5)
H4 H .6670(10) .204(3) .9630(10) .071(6)
H5 H .6800(10) .467(2) .9080(10) .063(5)
H6 H .5480(10) .633(2) .8500(10) .067(5)
H7 H .4120(10) .535(2) .8500(10) .057(5)
H9 H .2300(10) .349(2) .9350(10) .067(6)
H10 H .0920(10) .429(2) .8270(10) .066(5)
H11 H .0640(10) .432(3) .6720(10) .080(6)
H12 H .1850(10) .354(2) .6300(10) .070(6)
H13 H .3240(10) .278(2) .7390(10) .051(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
