#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178750 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100422.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_4100422
loop_
_publ_author_name
'Song, Qiuling'
.
'Lebeis, Christopher W.'
.
'Shen, Xianfeng'
.
'Ho, Douglas M.'
.
'Pascal Jr., Robert A.'
.
_publ_section_title
;
1,2-Bis[4-(4-formylphenyl)phenyl]-3,4,5,6-tetraphenylbenzene
Ethyl Acetate Disolvate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_iupac          'C56 H38 O2 . 2(C4 H8 O2)'
_chemical_formula_moiety         'C56 H38 O2, 2(C4 H8 O2)'
_chemical_formula_structural     'C56 H38 O2 . 2(C4 H8 O2)'
_chemical_formula_sum            'C64 H54 O6'
_chemical_formula_weight         919.07
_chemical_melting_point          542.1(10)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.872(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6499(2)
_cell_length_b                   19.9833(3)
_cell_length_c                   20.8163(3)
_cell_measurement_temperature    200(2)
_cell_volume                     4820.68(13)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.266
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '268-270\%' was changed to
'542.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100422
loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, -y, 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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.5223(2) 0.23761(12) 0.71967(12) 0.0467(6) Uani 1 d . .
C2 C 0.5455(2) 0.17691(12) 0.68996(12) 0.0472(7) Uani 1 d . .
C3 C 0.5241(2) 0.11570(12) 0.72031(12) 0.0484(6) Uani 1 d . .
C4 C 0.5447(2) 0.30234(12) 0.68708(11) 0.0462(6) Uani 1 d . .
C5 C 0.6559(2) 0.32241(13) 0.67822(13) 0.0544(7) Uani 1 d . .
H5 H 0.7189 0.29455 0.69351 0.065 Uiso 1 calc R .
C6 C 0.6775(2) 0.38159(13) 0.64787(12) 0.0533(7) Uani 1 d . .
H6 H 0.7550 0.39420 0.64369 0.064 Uiso 1 calc R .
C7 C 0.5879(2) 0.42335(12) 0.62318(13) 0.0546(7) Uani 1 d . .
C8 C 0.4768(2) 0.40332(13) 0.6339(2) 0.0684(8) Uani 1 d . .
H8 H 0.4133 0.43117 0.6193 0.082 Uiso 1 calc R .
C9 C 0.4565(2) 0.34455(13) 0.66482(14) 0.0588(7) Uani 1 d . .
H9 H 0.3794 0.33276 0.67102 0.071 Uiso 1 calc R .
C10 C 0.6107(2) 0.48553(13) 0.5873(2) 0.0636(8) Uani 1 d . .
C11 C 0.7071(2) 0.49253(14) 0.55430(14) 0.0613(7) Uani 1 d . .
H11 H 0.7590 0.45592 0.55357 0.074 Uiso 1 calc R .
C12 C 0.7307(2) 0.55019(14) 0.52260(14) 0.0647(8) Uani 1 d . .
H12 H 0.7993 0.55313 0.50171 0.078 Uiso 1 calc R .
C13 C 0.6572(3) 0.60347(14) 0.5206(2) 0.0760(9) Uani 1 d . .
C14 C 0.5579(3) 0.5961(2) 0.5493(3) 0.129(2) Uani 1 d . .
H14 H 0.5027 0.6312 0.5461 0.155 Uiso 1 calc R .
C15 C 0.5356(3) 0.5385(2) 0.5831(3) 0.118(2) Uani 1 d . .
H15 H 0.4667 0.5358 0.6037 0.142 Uiso 1 calc R .
C16 C 0.6803(3) 0.6666(2) 0.4887(2) 0.0838(10) Uani 1 d . .
H16 H 0.6244 0.7010 0.4900 0.101 Uiso 1 calc R .
O17 O 0.7628(2) 0.67901(10) 0.46104(11) 0.0788(7) Uani 1 d . .
C18 C 0.5899(2) 0.17631(11) 0.62512(12) 0.0494(7) Uani 1 d . .
C19 C 0.5165(3) 0.18876(13) 0.57026(13) 0.0599(7) Uani 1 d . .
H19 H 0.4375 0.19777 0.57426 0.072 Uiso 1 calc R .
C20 C 0.5543(3) 0.18850(15) 0.51008(15) 0.0740(9) Uani 1 d . .
H20 H 0.5018 0.19712 0.47304 0.089 Uiso 1 calc R .
C21 C 0.6674(4) 0.1759(2) 0.5035(2) 0.0906(12) Uani 1 d . .
H21 H 0.6946 0.1768 0.4620 0.109 Uiso 1 calc R .
C22 C 0.7412(4) 0.1619(2) 0.5568(2) 0.1060(13) Uani 1 d . .
H22 H 0.8196 0.1517 0.5521 0.127 Uiso 1 calc R .
C23 C 0.7038(3) 0.1622(2) 0.6176(2) 0.0825(10) Uani 1 d . .
H23 H 0.7565 0.1528 0.6544 0.099 Uiso 1 calc R .
C24 C 0.5570(2) 0.05127(12) 0.69084(13) 0.0525(7) Uani 1 d . .
C25 C 0.4997(3) 0.02681(14) 0.63482(14) 0.0638(8) Uani 1 d . .
H25 H 0.4352 0.05059 0.61455 0.077 Uiso 1 calc R .
C26 C 0.5344(3) -0.0321(2) 0.6074(2) 0.0787(9) Uani 1 d . .
H26 H 0.4934 -0.0486 0.5689 0.094 Uiso 1 calc R .
C27 C 0.6276(3) -0.0665(2) 0.6357(2) 0.0838(10) Uani 1 d . .
H27 H 0.6522 -0.1065 0.6165 0.101 Uiso 1 calc R .
C28 C 0.6861(3) -0.0429(2) 0.6922(2) 0.0881(11) Uani 1 d . .
H28 H 0.7507 -0.0668 0.7120 0.106 Uiso 1 calc R .
C29 C 0.6510(3) 0.01510(15) 0.71995(15) 0.0683(8) Uani 1 d . .
H29 H 0.6909 0.03068 0.75918 0.082 Uiso 1 calc R .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.400(3) . yes
C1 C1 1.414(5) 2_656 yes
C1 C4 1.496(3) . yes
C2 C3 1.411(3) . yes
C2 C18 1.494(4) . yes
C3 C3 1.409(5) 2_656 yes
C3 C24 1.493(3) . yes
C4 C9 1.374(4) . yes
C4 C5 1.386(3) . yes
C5 C6 1.376(4) . yes
C5 H5 0.95 . ?
C6 C7 1.393(4) . yes
C6 H6 0.95 . ?
C7 C8 1.395(4) . yes
C7 C10 1.487(4) . yes
C8 C9 1.372(4) . yes
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 C15 1.371(4) . yes
C10 C11 1.383(4) . yes
C11 C12 1.370(4) . yes
C11 H11 0.95 . ?
C12 C13 1.364(4) . yes
C12 H12 0.95 . ?
C13 C14 1.363(5) . yes
C13 C16 1.464(4) . yes
C14 C15 1.386(5) . yes
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 O17 1.196(4) . yes
C16 H16 0.95 . ?
C18 C19 1.377(4) . yes
C18 C23 1.381(4) . yes
C19 C20 1.370(4) . yes
C19 H19 0.95 . ?
C20 C21 1.362(5) . yes
C20 H20 0.95 . ?
C21 C22 1.363(6) . yes
C21 H21 0.95 . ?
C22 C23 1.380(5) . yes
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C24 C25 1.373(4) . yes
C24 C29 1.397(4) . yes
C25 C26 1.387(4) . yes
C25 H25 0.95 . ?
C26 C27 1.366(5) . yes
C26 H26 0.95 . ?
C27 C28 1.381(5) . yes
C27 H27 0.95 . ?
C28 C29 1.376(4) . yes
C28 H28 0.95 . ?
C29 H29 0.95 . ?
