#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000381.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_5000381
_chemical_formula_sum            'C61 H40 O'
_[local]_cod_chemical_formula_sum_orig 'C61 H40 O1'
_chemical_formula_moiety
;
C61 H40 O1
;
_journal_volume 120
_journal_year 1998
_journal_page_first 6000
_journal_name_full 'J.Am.Chem.Soc.'
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 2/c'
loop_
_publ_author_name
"Ling Tong"
"H.Lau"
"D.M.Ho"
"R.A.Pascal Junior"
_chemical_name_systematic
;
1,2,3,4,5,6,7,8-Octaphenyl-9-fluorenone
;
_chemical_melting_point 673.15
_cell_volume   2104.477
_exptl_crystal_colour 'yellow.'
_exptl_crystal_density_diffrn 1.245
_exptl_crystal_description 'Prism'
_diffrn_ambient_temperature 223
_refine_ls_R_factor_gt 7.84
_refine_ls_wR_factor_gt 7.84
_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 -x,-y,-z
4 -x,y,-1/2-z
_cell_length_a 15.031(2)
_cell_length_b 11.437(2)
_cell_length_c 12.326(1)
_cell_angle_alpha 90
_cell_angle_beta 96.702(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
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 0.00000 0.4759(4) 0.75000
C1 C -0.0710(3) 0.6612(4) 0.6954(4)
C2 C -0.1535(3) 0.6312(4) 0.6388(4)
C3 C -0.2176(3) 0.7205(4) 0.6174(4)
C4 C -0.1988(3) 0.8338(4) 0.6583(4)
C5 C -0.1136(3) 0.8643(4) 0.7129(4)
C6 C -0.0476(3) 0.7777(4) 0.7238(4)
C7 C 0.00000 0.5816(6) 0.75000
C8 C -0.1742(3) 0.5098(4) 0.5980(4)
C9 C -0.1330(4) 0.4645(5) 0.5131(4)
H1 H -0.0872(4) 0.5075(5) 0.4858(4)
C10 C -0.1571(5) 0.3580(5) 0.4676(5)
H2 H -0.1281(5) 0.3287(5) 0.4098(5)
C11 C -0.2245(4) 0.2938(5) 0.5074(5)
H3 H -0.2424(4) 0.2216(5) 0.4755(5)
C12 C -0.2651(4) 0.3367(5) 0.5940(6)
H4 H -0.3092(4) 0.2923(5) 0.6233(6)
C13 C -0.2411(3) 0.4441(4) 0.6374(5)
H5 H -0.2705(3) 0.4738(4) 0.6948(5)
C14 C -0.3074(3) 0.6914(4) 0.5572(4)
C15 C -0.3158(4) 0.6670(5) 0.4459(5)
H6 H -0.2649(4) 0.6698(5) 0.4082(5)
C16 C -0.3980(4) 0.6386(5) 0.3904(6)
H7 H -0.4023(4) 0.6207(5) 0.3155(6)
C17 C -0.4728(4) 0.6364(5) 0.4423(7)
H8 H -0.5286(4) 0.6181(5) 0.4034(7)
C18 C -0.4665(4) 0.6611(5) 0.5528(7)
H9 H -0.5178(4) 0.6579(5) 0.5895(7)
C19 C -0.3837(3) 0.6908(5) 0.6098(5)
H10 H -0.3799(3) 0.7104(5) 0.6842(5)
C20 C -0.2726(3) 0.9233(4) 0.6444(4)
C21 C -0.3076(3) 0.9624(4) 0.5419(4)
H11 H -0.2835(3) 0.9346(4) 0.4797(4)
C22 C -0.3775(3) 1.0416(4) 0.5296(5)
H12 H -0.4000(3) 1.0681(4) 0.4596(5)
C23 C -0.4146(3) 1.0821(4) 0.6206(5)
H13 H -0.4632(3) 1.1343(4) 0.6126(5)
C24 C -0.3790(3) 1.0448(5) 0.7228(5)
H14 H -0.4022(3) 1.0739(5) 0.7850(5)
C25 C -0.3098(3) 0.9652(4) 0.7347(4)
H15 H -0.2875(3) 0.9390(4) 0.8048(4)
C26 C -0.1018(3) 0.9833(4) 0.7633(4)
C27 C -0.1097(3) 1.0860(4) 0.7025(4)
H16 H -0.1198(3) 1.0820(4) 0.6259(4)
C28 C -0.1029(3) 1.1929(4) 0.7527(5)
H17 H -0.1063(3) 1.2617(4) 0.7107(5)
C29 C -0.0908(3) 1.1993(5) 0.8676(5)
H18 H -0.0871(3) 1.2723(5) 0.9029(5)
C30 C -0.0843(3) 1.0979(5) 0.9277(4)
H19 H -0.0766(3) 1.1019(5) 1.0044(4)
C31 C -0.0889(3) 0.9899(4) 0.8769(4)
H20 H -0.0834(3) 0.9211(4) 0.9189(4)
C6C* C 0.0476(3) 0.7777(4) 0.7762(4)
C1C* C 0.0710(3) 0.6612(4) 0.8046(4)
C2C* C 0.1535(3) 0.6312(4) 0.8612(4)
C3C* C 0.2176(3) 0.7205(4) 0.8826(4)
C4C* C 0.1988(3) 0.8338(4) 0.8417(4)
C5C* C 0.1136(3) 0.8643(4) 0.7871(4)
C26C* C 0.1018(3) 0.9833(4) 0.7367(4)
C27C* C 0.1097(3) 1.0860(4) 0.7975(4)
H16C* H 0.1198(3) 1.0820(4) 0.8741(4)
C28C* C 0.1029(3) 1.1929(4) 0.7473(5)
H17C* H 0.1063(3) 1.2617(4) 0.7893(5)
C29C* C 0.0908(3) 1.1993(5) 0.6324(5)
H18C* H 0.0871(3) 1.2723(5) 0.5971(5)
C30C* C 0.0843(3) 1.0979(5) 0.5723(4)
H19C* H 0.0766(3) 1.1019(5) 0.4956(4)
C31C* C 0.0889(3) 0.9899(4) 0.6231(4)
H20C* H 0.0834(3) 0.9211(4) 0.5811(4)
C20C* C 0.2726(3) 0.9233(4) 0.8556(4)
C21C* C 0.3076(3) 0.9624(4) 0.9581(4)
H11C* H 0.2835(3) 0.9346(4) 1.0203(4)
C22C* C 0.3775(3) 1.0416(4) 0.9704(5)
H12C* H 0.4000(3) 1.0681(4) 1.0404(5)
C23C* C 0.4146(3) 1.0821(4) 0.8794(5)
H13C* H 0.4632(3) 1.1343(4) 0.8874(5)
C24C* C 0.3790(3) 1.0448(5) 0.7772(5)
H14C* H 0.4022(3) 1.0739(5) 0.7150(5)
C25C* C 0.3098(3) 0.9652(4) 0.7653(4)
H15C* H 0.2875(3) 0.9390(4) 0.6952(4)
C14C* C 0.3074(3) 0.6914(4) 0.9428(4)
C15C* C 0.3158(4) 0.6670(5) 1.0541(5)
H6C* H 0.2649(4) 0.6698(5) 1.0918(5)
C16C* C 0.3980(4) 0.6386(5) 1.1096(6)
H7C* H 0.4023(4) 0.6207(5) 1.1845(6)
C17C* C 0.4728(4) 0.6364(5) 1.0577(7)
H8C* H 0.5286(4) 0.6181(5) 1.0966(7)
C18C* C 0.4665(4) 0.6611(5) 0.9472(7)
H9C* H 0.5178(4) 0.6579(5) 0.9105(7)
C19C* C 0.3837(3) 0.6908(5) 0.8902(5)
H10C* H 0.3799(3) 0.7104(5) 0.8158(5)
C8C* C 0.1742(3) 0.5098(4) 0.9020(4)
C9C* C 0.1330(4) 0.4645(5) 0.9869(4)
H1C* H 0.0872(4) 0.5075(5) 1.0142(4)
C10C* C 0.1571(5) 0.3580(5) 1.0324(5)
H2C* H 0.1281(5) 0.3287(5) 1.0902(5)
C11C* C 0.2245(4) 0.2938(5) 0.9926(5)
H3C* H 0.2424(4) 0.2216(5) 1.0245(5)
C12C* C 0.2651(4) 0.3367(5) 0.9060(6)
H4C* H 0.3092(4) 0.2923(5) 0.8767(6)
C13C* C 0.2411(3) 0.4441(4) 0.8626(5)
H5C* H 0.2705(3) 0.4738(4) 0.8052(5)