#------------------------------------------------------------------------------
#$Date: 2018-09-26 20:45:16 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/50/4125016.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_4125016
loop_
_publ_author_name
'Dumslaff, Tim'
'Yang, Bo'
'Maghsoumi, Ali'
'Velpula, Gangamallaiah'
'Mali, Kunal S.'
'Castiglioni, Chiara'
'De Feyter, Steven'
'Tommasini, Matteo'
'Narita, Akimitsu'
'Feng, Xinliang'
'Müllen, Klaus'
_publ_section_title
;
 Adding Four Extra K-Regions to Hexa-peri-hexabenzocoronene.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4726
_journal_page_last               4729
_journal_paper_doi               10.1021/jacs.6b01976
_journal_volume                  138
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C90 H74 I4'
_chemical_formula_sum            'C90 H74 I4'
_chemical_formula_weight         1663.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                96.775(7)
_cell_angle_beta                 101.149(8)
_cell_angle_gamma                95.448(8)
_cell_formula_units_Z            1
_cell_length_a                   9.893(1)
_cell_length_b                   12.1163(11)
_cell_length_c                   16.2448(15)
_cell_measurement_temperature    193
_cell_volume                     1883.2(3)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_detector_area_resol_mean 18.4
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            ja6b01976_si_002.cif
_cod_data_source_block           tzhbc
_cod_depositor_comments          'Adding full bibliography for 4125016.cif.'
_cod_database_code               4125016
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
I1 I Uani 0.20225 0.56208 0.02289 1.000 0.0487
I2 I Uani 0.27162 1.15030 0.59391 1.000 0.0467
C1 C Uani 0.44691 0.59036 0.46284 1.000 0.0272
C2 C Uani 0.37790 0.48363 0.44109 1.000 0.0308
C3 C Uani 0.57236 0.60706 0.52284 1.000 0.0312
C4 C Uani 0.38523 0.68233 0.42015 1.000 0.0293
C5 C Uani 0.37069 0.67109 0.33042 1.000 0.0282
C6 C Uani 0.45399 0.60634 0.28148 1.000 0.0277
C7 C Uani 0.58539 0.57706 0.31864 1.000 0.0311
C8 C Uani 0.66706 0.52617 0.27108 1.000 0.0364
C9 C Uani 0.62185 0.49731 0.18417 1.000 0.0413
C10 C Uani 0.49703 0.52619 0.14571 1.000 0.0363
C11 C Uani 0.41143 0.58310 0.19175 1.000 0.0310
C12 C Uani 0.28513 0.62255 0.15159 1.000 0.0329
C13 C Uani 0.21963 0.69665 0.19330 1.000 0.0325
C14 C Uani 0.27323 0.73053 0.28466 1.000 0.0299
C15 C Uani 0.22749 0.82120 0.32696 1.000 0.0351
C16 C Uani 0.26980 0.85174 0.41393 1.000 0.0294
C17 C Uani 0.24664 0.96085 0.45353 1.000 0.0309
C18 C Uani 0.28637 0.98703 0.53802 1.000 0.0312
C19 C Uani 0.33362 0.90662 0.59243 1.000 0.0310
C20 C Uani 0.36422 0.93373 0.68127 1.000 0.0358
C21 C Uani 0.40010 0.85546 0.73307 1.000 0.0392
C22 C Uani 0.39698 0.74460 0.69788 1.000 0.0364
C23 C Uani 0.36880 0.71596 0.61094 1.000 0.0337
C24 C Uani 0.34705 0.79684 0.55600 1.000 0.0323
C25 C Uani 0.33417 0.77316 0.46318 1.000 0.0289
C26 C Uani 0.08808 0.73877 0.15461 1.000 0.0346
C27 C Uani 0.08503 0.81903 0.10157 1.000 0.0444
C28 C Uani -0.04024 0.85574 0.06634 1.000 0.0497
C29 C Uani -0.16365 0.81162 0.08231 1.000 0.0378
C30 C Uani -0.15997 0.73024 0.13582 1.000 0.0452
C31 C Uani -0.03551 0.69465 0.17202 1.000 0.0431
C32 C Uani -0.30588 0.84745 0.04357 1.000 0.0439
C33 C Uani -0.40023 0.74736 -0.01065 1.000 0.0572
C34 C Uani -0.29144 0.93763 -0.01244 1.000 0.0648
C35 C Uani -0.37234 0.89138 0.11627 1.000 0.0825
C36 C Uani 0.19319 1.04170 0.39569 1.000 0.0316
C37 C Uani 0.27829 1.09261 0.34991 1.000 0.0385
C38 C Uani 0.23077 1.16751 0.29537 1.000 0.0385
C39 C Uani 0.09538 1.19318 0.28468 1.000 0.0351
C40 C Uani 0.01260 1.14418 0.33294 1.000 0.0490
C41 C Uani 0.05889 1.06874 0.38654 1.000 0.0454
C42 C Uani 0.03874 1.26955 0.22135 1.000 0.0419
C43 C Uani 0.14936 1.32473 0.18159 1.000 0.0724
C44 C Uani -0.07436 1.20024 0.15261 1.000 0.0732
C45 C Uani -0.02609 1.36347 0.26502 1.000 0.0640
H2 H Uiso 0.29342 0.47147 0.40006 1.000 0.0370
H3 H Uiso 0.62287 0.67963 0.53869 1.000 0.0374
H7 H Uiso 0.61720 0.59340 0.37830 1.000 0.0373
H8 H Uiso 0.75596 0.51025 0.29768 1.000 0.0437
H9 H Uiso 0.67691 0.45797 0.15174 1.000 0.0496
H10 H Uiso 0.46713 0.50727 0.08607 1.000 0.0435
H15 H Uiso 0.16543 0.86364 0.29555 1.000 0.0421
H20 H Uiso 0.35983 1.00813 0.70579 1.000 0.0430
H21 H Uiso 0.42698 0.87662 0.79266 1.000 0.0470
H22 H Uiso 0.41422 0.68866 0.73364 1.000 0.0437
H23 H Uiso 0.36400 0.63964 0.58767 1.000 0.0405
H27 H Uiso 0.16905 0.85000 0.08866 1.000 0.0533
H28 H Uiso -0.03979 0.91241 0.03062 1.000 0.0596
H30 H Uiso -0.24418 0.69829 0.14792 1.000 0.0542
H31 H Uiso -0.03542 0.63952 0.20904 1.000 0.0517
H33A H Uiso -0.48923 0.77130 -0.03543 1.000 0.0857
H33B H Uiso -0.41602 0.68926 0.02476 1.000 0.0857
H33C H Uiso -0.35597 0.71731 -0.05607 1.000 0.0857
H34A H Uiso -0.25167 0.90863 -0.06021 1.000 0.0973
H34B H Uiso -0.23029 1.00278 0.02055 1.000 0.0973
H34C H Uiso -0.38302 0.95980 -0.03388 1.000 0.0973
H35A H Uiso -0.32410 0.96507 0.14290 1.000 0.1237
H35B H Uiso -0.36531 0.83935 0.15832 1.000 0.1237
H35C H Uiso -0.47030 0.89792 0.09427 1.000 0.1237
H37 H Uiso 0.37143 1.07631 0.35563 1.000 0.0462
H38 H Uiso 0.29225 1.20165 0.26492 1.000 0.0462
H40 H Uiso -0.07930 1.16286 0.32927 1.000 0.0588
H41 H Uiso -0.00233 1.03514 0.41739 1.000 0.0545
H43A H Uiso 0.18648 1.26727 0.14761 1.000 0.1086
H43B H Uiso 0.22448 1.36546 0.22630 1.000 0.1086
H43C H Uiso 0.10864 1.37712 0.14517 1.000 0.1086
H44A H Uiso -0.10675 1.24634 0.10881 1.000 0.1098
H44B H Uiso -0.15215 1.17431 0.17758 1.000 0.1098
H44C H Uiso -0.03693 1.13550 0.12722 1.000 0.1098
H45A H Uiso -0.06622 1.40958 0.22312 1.000 0.0960
H45B H Uiso 0.04547 1.41004 0.30881 1.000 0.0960
H45C H Uiso -0.09911 1.33104 0.29114 1.000 0.0960
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
