#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178757 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101155.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_4101155
loop_
_publ_author_name
'Miao, Qian'
'Chi, Xiaoliu'
'Zeis, Roswitha'
'Lefenfeld, Michael'
'Kloc, Christian'
'Siegrist, Theo'
'Steigerwald, Michael'
'Nuckolls, Colin'
_publ_section_title
;
 Organization of Acenes with a Cruciform Assembly Motif
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0570786
_journal_year                    2006
_chemical_formula_moiety         'C46 H30'
_chemical_formula_sum            'C46 H30'
_chemical_formula_weight         582.74
_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
_cell_angle_beta                 116.755(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.8621(15)
_cell_length_b                   8.0786(4)
_cell_length_c                   16.0279(9)
_cell_measurement_temperature    293
_cell_volume                     3221.4(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.201
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4101155
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags
_atom_site_attached_hydrogens
C1 C 0.26251(9) 0.1136(3) 0.06297(17) 0.0448 1.0000 Uani . .
C2 C 0.20908(9) 0.1653(4) 0.00876(19) 0.0504 1.0000 Uani . .
C3 C 0.3048(1) 0.2037(3) 0.05385(18) 0.0458 1.0000 Uani . .
C4 C 0.35956(9) 0.1576(3) 0.11090(18) 0.0478 1.0000 Uani . .
C5 C 0.3714(1) 0.0271(3) 0.17328(19) 0.0481 1.0000 Uani . .
C6 C 0.3288(1) -0.0671(3) 0.17935(18) 0.0480 1.0000 Uani . .
C7 C 0.2752(1) -0.0218(3) 0.12428(18) 0.0450 1.0000 Uani . .
C8 C 0.2308(1) -0.1158(3) 0.13110(19) 0.0483 1.0000 Uani . .
C9 C 0.20050(17) -0.2261(5) 0.0638(3) 0.1092 1.0000 Uani . .
C10 C 0.15797(18) -0.3080(6) 0.0682(3) 0.1306 1.0000 Uani . .
C11 C 0.14560(14) -0.2804(4) 0.1385(3) 0.0891 1.0000 Uani . .
C12 C 0.17556(15) -0.1716(4) 0.2067(3) 0.0829 1.0000 Uani . .
C13 C 0.21873(12) -0.0882(4) 0.2036(2) 0.0646 1.0000 Uani . .
C14 C 0.34303(12) -0.2018(4) 0.2432(2) 0.0653 1.0000 Uani . .
C15 C 0.39527(14) -0.2388(4) 0.3007(3) 0.0819 1.0000 Uani . .
C16 C 0.43677(12) -0.1427(4) 0.2974(3) 0.0814 1.0000 Uani . .
C17 C 0.42577(11) -0.0165(4) 0.2373(2) 0.0637 1.0000 Uani . .
C18 C 0.4036(1) 0.2537(4) 0.10470(19) 0.0584 1.0000 Uani . .
C19 C 0.43596(13) 0.1833(5) 0.0704(2) 0.0821 1.0000 Uani . .
C20 C 0.47778(14) 0.2753(6) 0.0665(3) 0.1023 1.0000 Uani . .
C21 C 0.48612(15) 0.4329(6) 0.0972(3) 0.1137 1.0000 Uani . .
C22 C 0.45407(19) 0.5057(5) 0.1308(3) 0.1235 1.0000 Uani . .
C23 C 0.41293(14) 0.4162(5) 0.1350(3) 0.0903 1.0000 Uani . .
H21 H 0.1795 0.1038 0.0163 0.0574 1.0000 Uiso . .
H91 H 0.2083 -0.2468 0.0077 0.1432 1.0000 Uiso . .
H101 H 0.1356 -0.3906 0.0161 0.1560 1.0000 Uiso . .
H111 H 0.1149 -0.3416 0.1420 0.1114 1.0000 Uiso . .
H121 H 0.1665 -0.1501 0.2611 0.1142 1.0000 Uiso . .
H131 H 0.2414 -0.0069 0.2559 0.0840 1.0000 Uiso . .
H141 H 0.3134 -0.2725 0.2456 0.0808 1.0000 Uiso . .
H151 H 0.4042 -0.3346 0.3467 0.0963 1.0000 Uiso . .
H161 H 0.4755 -0.1700 0.3412 0.0935 1.0000 Uiso . .
H171 H 0.4567 0.0502 0.2370 0.0731 1.0000 Uiso . .
H191 H 0.4289 0.0635 0.0457 0.1029 1.0000 Uiso . .
H201 H 0.5017 0.2234 0.0408 0.1234 1.0000 Uiso . .
H211 H 0.5169 0.4984 0.0958 0.1297 1.0000 Uiso . .
H221 H 0.4597 0.6283 0.1521 0.1513 1.0000 Uiso . .
H231 H 0.3890 0.4698 0.1607 0.1089 1.0000 Uiso . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C7 . 1.405(4) yes
C1 . C3 . 1.448(3) yes
C1 . C2 . 1.407(3) yes
C2 . H21 . 1.016 no
C2 . C3 4_555 1.389(4) yes
C3 . C4 . 1.430(3) yes
C4 . C18 . 1.492(3) yes
C4 . C5 . 1.387(4) yes
C5 . C17 . 1.439(4) yes
C5 . C6 . 1.451(3) yes
C6 . C14 . 1.423(4) yes
C6 . C7 . 1.398(4) yes
C7 . C8 . 1.497(3) yes
C8 . C13 . 1.366(4) yes
C8 . C9 . 1.361(4) yes
C9 . H91 . 1.030 no
C9 . C10 . 1.387(5) yes
C10 . H101 . 1.031 no
C10 . C11 . 1.338(5) yes
C11 . H111 . 1.011 no
C11 . C12 . 1.357(5) yes
C12 . H121 . 1.024 no
C12 . C13 . 1.399(4) yes
C13 . H131 . 1.027 no
C14 . H141 . 1.019 no
C14 . C15 . 1.360(4) yes
C15 . H151 . 1.020 no
C15 . C16 . 1.414(4) yes
C16 . H161 . 1.012 no
C16 . C17 . 1.340(4) yes
C17 . H171 . 1.017 no
C18 . C23 . 1.383(4) yes
C18 . C19 . 1.374(4) yes
C19 . H191 . 1.030 no
C19 . C20 . 1.407(4) yes
C20 . H201 . 1.017 no
C20 . C21 . 1.347(6) yes
C21 . H211 . 1.017 no
C21 . C22 . 1.367(6) yes
C22 . H221 . 1.037 no
C22 . C23 . 1.382(5) yes
C23 . H231 . 1.025 no
