#------------------------------------------------------------------------------
#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/02/2000248.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_2000248
loop_
_publ_author_name
'Barnes, J. C.'
'Horspool, W. M.'
'Mackie, F. I.'
_publ_section_title
;
 6,6-Dichloro-1-methyl-3,4,5-triphenylbicyclo[3.1.0]hex-3-en-2-one and
 3-chloro-2-methyl-4,5,6-triphenylphenol
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1881
_journal_page_last               1885
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C25 H18 Cl2 O'
_chemical_formula_weight         405.32
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.40(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.95(2)
_cell_length_b                   6.550(6)
_cell_length_c                   26.59(2)
_cell_volume                     4145(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.78
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1680
_[local]_cod_data_source_file    li0064.cif
_[local]_cod_data_source_block   li0064a
_[local]_cod_chemical_formula_sum_orig 'C25 H18 Cl2 O1'
_cod_original_cell_volume        4145.2
_cod_database_code               2000248
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .9290(2) .6488(8) .9596(2) .0370(10)
C2 .9529(2) .6314(8) .9102(2) .0330(10)
C3 .9122(2) .5696(8) .8733(2) .0320(10)
C4 .8558(2) .5349(8) .8941(2) .0320(10)
C5 .8672(2) .5814(9) .9507(2) .0380(10)
O6 .9519(2) .7103(7) .9994(2) .0520(10)
C7 1.0140(2) .6582(10) .9061(2) .0400(10)
C8 1.0428(3) .8354(11) .9255(2) .053(2)
C9 1.0999(3) .8547(15) .9223(3) .074(3)
C10 1.1298(3) .7002(16) .9006(3) .073(3)
C11 1.1016(3) .5254(14) .8816(3) .069(3)
C12 1.0447(3) .5044(11) .8851(2) .052(2)
C13 .9187(2) .5402(9) .8193(2) .0360(10)
C14 .9406(2) .6995(11) .7913(2) .050(2)
C15 .9467(3) .6769(14) .7413(3) .066(2)
C16 .9309(3) .4888(17) .7167(3) .076(3)
C17 .9092(3) .3323(15) .7436(3) .069(2)
C18 .9029(2) .3559(11) .7946(2) .053(2)
C19 .8027(2) .5894(9) .8606(2) .0380(10)
C20 .7741(2) .4398(10) .8293(2) .046(2)
C21 .7267(3) .4915(13) .7971(3) .061(2)
C22 .7063(3) .6944(13) .7963(3) .065(2)
C23 .7337(3) .8400(13) .8272(3) .064(2)
C24 .7822(3) .7909(10) .8595(3) .049(2)
C25 .8569(2) .3610(9) .9324(2) .0390(10)
Cl26 .79240(10) .2511(2) .94560(10) .0510(10)
Cl27 .91040(10) .1721(2) .93780(10) .0520(10)
C28 .8272(3) .6864(12) .9833(3) .047(2)
H81 1.0204 .9547 .9428 .073(10)
H91 1.1216 .9907 .9367 .073(10)
H101 1.1744 .7163 .8986 .073(10)
H111 1.1242 .4067 .8643 .073(10)
H121 1.0235 .3665 .8713 .073(10)
H141 .9527 .8417 .8100 .073(10)
H151 .9634 .8002 .7205 .073(10)
H161 .9358 .4686 .6771 .073(10)
H171 .8971 .1904 .7247 .073(10)
H181 .8858 .2328 .8152 .073(10)
H201 .7893 .2844 .8304 .093(13)
H211 .7054 .3774 .7727 .093(13)
H221 .6691 .7349 .7715 .093(13)
H231 .7176 .9942 .8265 .093(13)
H241 .8036 .9067 .8833 .093(13)
H281 .8279 .6242 1.0144 .040(15)
H282 .7866 .6579 .9743 .07(2)
H283 .8241 .8236 .9814 .10(3)
_journal_paper_doi 10.1107/S0108270191001932