#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178750 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100420.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_4100420
loop_
_publ_author_name
'Song, Qiuling'
.
'Lebeis, Christopher W.'
.
'Shen, Xianfeng'
.
'Ho, Douglas M.'
.
'Pascal Jr., Robert A.'
.
_publ_section_title
;
2,3,10,11,18,19-Hexaphenyl-1,4,9,12,17,20-hexamethylhexa-o-phenylene
Dichloromethane Disolvate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_iupac          'C78 H60 . 2(C H2 Cl2)'
_chemical_formula_moiety         'C78 H60, 2(C H2 Cl2)'
_chemical_formula_structural     'C78 H60 . 2(C H2 Cl2)'
_chemical_formula_sum            'C80 H64 Cl4'
_chemical_formula_weight         1167.11
_chemical_melting_point_gt       673.15
_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                 100.957(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6882(4)
_cell_length_b                   27.3758(7)
_cell_length_c                   12.8257(3)
_cell_measurement_temperature    200(2)
_cell_volume                     6097.4(3)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.271
_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' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 400\%' was changed to
'673.15' - it was converted from degrees Celsius(C) to Kelvins(K).

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               4100420
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 0.53555(10) 0.79380(6) 0.28479(13) 0.0320(4) Uani 1 d . .
C2 C 0.57202(10) 0.74957(6) 0.31856(13) 0.0322(4) Uani 1 d . .
C3 C 0.53755(9) 0.70443(6) 0.28184(13) 0.0301(4) Uani 1 d . .
C4 C 0.58818(10) 0.66032(6) 0.31028(13) 0.0308(4) Uani 1 d . .
C5 C 0.66090(10) 0.66317(7) 0.28166(14) 0.0362(4) Uani 1 d . .
H5 H 0.67042 0.68857 0.23536 0.043 Uiso 1 calc R .
C6 C 0.71893(11) 0.63028(7) 0.31861(15) 0.0404(4) Uani 1 d . .
H6 H 0.76786 0.63356 0.29904 0.048 Uiso 1 calc R .
C7 C 0.70545(11) 0.59255(7) 0.38423(15) 0.0420(5) Uani 1 d . .
H7 H 0.74575 0.57071 0.41315 0.050 Uiso 1 calc R .
C8 C 0.63309(11) 0.58690(7) 0.40734(14) 0.0368(4) Uani 1 d . .
H8 H 0.62328 0.55980 0.44909 0.044 Uiso 1 calc R .
C9 C 0.57357(10) 0.61996(6) 0.37104(13) 0.0305(4) Uani 1 d . .
C10 C 0.49690(10) 0.61102(6) 0.39877(13) 0.0308(4) Uani 1 d . .
C11 C 0.46835(10) 0.64274(6) 0.46833(13) 0.0325(4) Uani 1 d . .
C12 C 0.39567(10) 0.63402(6) 0.49262(13) 0.0331(4) Uani 1 d . .
C13 C 0.35223(10) 0.59373(6) 0.44865(13) 0.0323(4) Uani 1 d . .
C14 C 0.38082(10) 0.56156(6) 0.37993(13) 0.0320(4) Uani 1 d . .
C15 C 0.45505(10) 0.56922(6) 0.35743(12) 0.0304(4) Uani 1 d . .
C16 C 0.48689(9) 0.52822(6) 0.29895(13) 0.0306(4) Uani 1 d . .
C17 C 0.48237(10) 0.48266(6) 0.34818(13) 0.0346(4) Uani 1 d . .
H17 H 0.47145 0.48227 0.41789 0.042 Uiso 1 calc R .
C18 C 0.49288(11) 0.43857(7) 0.30110(14) 0.0372(4) Uani 1 d . .
H18 H 0.49038 0.40876 0.33821 0.045 Uiso 1 calc R .
C19 C 0.57381(10) 0.84129(6) 0.32069(13) 0.0339(4) Uani 1 d . .
C20 C 0.54927(12) 0.86995(8) 0.3968(2) 0.0473(5) Uani 1 d . .
H20 H 0.50737 0.85950 0.4279 0.057 Uiso 1 calc R .
C21 C 0.58601(15) 0.91415(8) 0.4278(2) 0.0607(6) Uani 1 d . .
H21 H 0.56890 0.93362 0.4801 0.073 Uiso 1 calc R .
C22 C 0.64663(14) 0.92982(8) 0.3837(2) 0.0587(6) Uani 1 d . .
H22 H 0.67104 0.96009 0.4049 0.070 Uiso 1 calc R .
C23 C 0.67166(13) 0.90164(8) 0.3091(2) 0.0557(6) Uani 1 d . .
H23 H 0.71392 0.91217 0.2788 0.067 Uiso 1 calc R .
C24 C 0.63550(11) 0.85776(7) 0.2775(2) 0.0445(5) Uani 1 d . .
H24 H 0.65320 0.83855 0.2253 0.053 Uiso 1 calc R .
C25 C 0.64594(11) 0.75261(7) 0.40166(15) 0.0401(4) Uani 1 d . .
H25A H 0.6399 0.7771 0.4551 0.060 Uiso 1 calc R .
H25B H 0.6888 0.7619 0.3673 0.060 Uiso 1 calc R .
H25C H 0.6567 0.72073 0.4360 0.060 Uiso 1 calc R .
C26 C 0.51878(11) 0.68297(7) 0.52476(14) 0.0399(4) Uani 1 d . .
H26A H 0.5118 0.6850 0.5986 0.060 Uiso 1 calc R .
H26B H 0.5044 0.71417 0.4890 0.060 Uiso 1 calc R .
H26C H 0.57283 0.6758 0.5232 0.060 Uiso 1 calc R .
C27 C 0.36503(10) 0.66786(7) 0.56689(15) 0.0384(4) Uani 1 d . .
C28 C 0.35144(11) 0.65194(8) 0.6646(2) 0.0467(5) Uani 1 d . .
H28 H 0.36118 0.61885 0.6851 0.056 Uiso 1 calc R .
C29 C 0.32364(12) 0.68410(11) 0.7326(2) 0.0633(7) Uani 1 d . .
H29 H 0.31480 0.67293 0.7994 0.076 Uiso 1 calc R .
C30 C 0.30906(14) 0.73179(12) 0.7033(3) 0.0753(9) Uani 1 d . .
H30 H 0.29019 0.75371 0.7498 0.090 Uiso 1 calc R .
C31 C 0.32170(14) 0.74795(9) 0.6067(3) 0.0718(8) Uani 1 d . .
H31 H 0.31113 0.78099 0.5863 0.086 Uiso 1 calc R .
C32 C 0.34987(12) 0.71627(8) 0.5384(2) 0.0527(6) Uani 1 d . .
H32 H 0.35876 0.72782 0.4719 0.063 Uiso 1 calc R .
C33 C 0.27553(10) 0.58381(6) 0.47705(13) 0.0338(4) Uani 1 d . .
C34 C 0.26737(11) 0.54596(7) 0.54671(15) 0.0400(4) Uani 1 d . .
H34 H 0.31072 0.52636 0.57520 0.048 Uiso 1 calc R .
C35 C 0.19730(12) 0.53648(8) 0.5750(2) 0.0474(5) Uani 1 d . .
H35 H 0.19294 0.51075 0.6232 0.057 Uiso 1 calc R .
C36 C 0.13365(12) 0.56421(8) 0.5335(2) 0.0527(5) Uani 1 d . .
H36 H 0.08539 0.55755 0.5527 0.063 Uiso 1 calc R .
C37 C 0.14037(12) 0.60171(9) 0.4639(2) 0.0540(6) Uani 1 d . .
H37 H 0.09662 0.62088 0.4350 0.065 Uiso 1 calc R .
C38 C 0.21092(12) 0.61145(7) 0.4360(2) 0.0445(5) Uani 1 d . .
H38 H 0.21507 0.63740 0.3883 0.053 Uiso 1 calc R .
C39 C 0.32773(11) 0.52090(7) 0.32827(14) 0.0385(4) Uani 1 d . .
H39A H 0.3446 0.5097 0.2637 0.058 Uiso 1 calc R .
H39B H 0.2749 0.53325 0.3099 0.058 Uiso 1 calc R .
H39C H 0.3296 0.4935 0.3780 0.058 Uiso 1 calc R .
C1S C 0.4945(6) 0.0125(2) 0.2212(4) 0.081(2) Uani 0.50 d P -1
H1SA H 0.4613 0.0088 0.1503 0.097 Uiso 0.50 calc PR -1
H1SB H 0.5126 -0.0204 0.2464 0.097 Uiso 0.50 calc PR -1
Cl1S Cl 0.5728(4) 0.0477(3) 0.2092(7) 0.1069(14) Uani 0.50 d P -1
Cl2S Cl 0.4405(3) 0.0363(2) 0.3069(6) 0.113(2) Uani 0.50 d P -1
C2S C 0.5000 0.21977(14) 0.2500 0.0681(10) Uani 1 d S .
H2SA H 0.4608 0.24110 0.2071 0.082 Uiso 1 d R .
Cl3S Cl 0.54382(5) 0.18496(3) 0.16482(8) 0.1072(3) Uani 1 d . .
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 C1 1.397(3) 2_655 yes
C1 C2 1.401(2) . yes
C1 C19 1.497(2) . yes
C2 C3 1.418(2) . yes
C2 C25 1.524(2) . yes
C3 C3 1.421(3) 2_655 yes
C3 C4 1.506(2) . yes
C4 C9 1.404(2) . yes
C4 C5 1.405(2) . yes
C5 C6 1.380(3) . yes
C5 H5 0.95 . ?
C6 C7 1.381(3) . yes
C6 H6 0.95 . ?
C7 C8 1.376(3) . yes
C7 H7 0.95 . ?
C8 C9 1.399(2) . yes
C8 H8 0.95 . ?
C9 C10 1.486(2) . yes
C10 C11 1.406(2) . yes
C10 C15 1.411(2) . yes
C11 C12 1.400(2) . yes
C11 C26 1.512(2) . yes
C12 C13 1.400(2) . yes
C12 C27 1.502(2) . yes
C13 C14 1.406(2) . yes
C13 C33 1.495(2) . yes
C14 C15 1.412(2) . yes
C14 C39 1.524(2) . yes
C15 C16 1.517(2) . yes
C16 C17 1.407(2) . yes
C16 C16 1.419(3) 2_655 yes
C17 C18 1.378(2) . yes
C17 H17 0.95 . ?
C18 C18 1.381(3) 2_655 yes
C18 H18 0.95 . ?
C19 C20 1.385(3) . yes
C19 C24 1.390(3) . yes
C20 C21 1.395(3) . yes
C20 H20 0.95 . ?
C21 C22 1.373(3) . yes
C21 H21 0.95 . ?
C22 C23 1.367(3) . yes
C22 H22 0.95 . ?
C23 C24 1.385(3) . yes
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C32 1.387(3) . yes
C27 C28 1.390(3) . yes
C28 C29 1.393(3) . yes
C28 H28 0.95 . ?
C29 C30 1.370(4) . yes
C29 H29 0.95 . ?
C30 C31 1.373(4) . yes
C30 H30 0.95 . ?
C31 C32 1.390(3) . yes
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 C38 1.388(3) . yes
C33 C34 1.394(3) . yes
C34 C35 1.380(3) . yes
C34 H34 0.95 . ?
C35 C36 1.378(3) . yes
C35 H35 0.95 . ?
C36 C37 1.380(3) . yes
C36 H36 0.95 . ?
C37 C38 1.388(3) . yes
C37 H37 0.95 . ?
C38 H38 0.95 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C1S Cl2S 1.715(11) . yes
C1S Cl1S 1.718(12) . yes
C1S H1SA 0.99 . ?
C1S H1SB 0.99 . ?
C2S Cl3S 1.739(2) . yes
C2S Cl3S 1.739(2) 2_655 yes
C2S H2SA 0.99 . ?
