#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/44/4114495.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_4114495
loop_
_publ_author_name
'Tamaki Nakano'
'Tohru Yade'
_publ_contact_author
;
        Tamaki Nakano
        Graduate School of Materials Science, Nara Institute 
        of Science and Technology (NAIST), Takayama-cho 
        8916-5, Ikoma, Nara 630-0101, Japan
;
_publ_contact_author_email       nakano@ms.aist-nara.ac.jp.
_publ_contact_author_fax         '81 743 72 6081'
_publ_contact_author_phone       '81 743 72 6081'
_publ_section_title
;
 Synthesis, Structure, and Photophysical and Electrochemical Properties of
 a π-Stacked Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15474
_journal_page_last               15484
_journal_paper_doi               10.1021/ja037836x
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C31 H28 '
_chemical_formula_sum            'C31 H28'
_chemical_formula_weight         400.56
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 101.975(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.534(2)
_cell_length_b                   12.674(2)
_cell_length_c                   14.546(2)
_cell_measurement_reflns_used    6993
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2260.4(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution
;
MITHRIL84
;
_diffrn_ambient_temperature      296.2
_diffrn_measured_fraction_theta_full 0.9792
_diffrn_measured_fraction_theta_max 0.9792
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8682
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.033
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       block
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2543
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.0146
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                1431
_reflns_number_total             2543
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja037836xsi20030808_093113.cif
_cod_data_source_block           '_2(n=2)'
_cod_original_cell_volume        2260.4(5)
_cod_original_formula_sum        'C31 H28 '
_cod_database_code               4114495
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
C(1) C 0.0227(2) 0.1821(2) 0.4917(1) 0.0950(8) Uani 1.00 d .
C(2) C 0.0018(2) 0.1429(1) 0.5833(1) 0.0710(6) Uani 1.00 d .
C(3) C 0.0198(1) 0.2261(1) 0.6631(1) 0.0507(5) Uani 1.00 d .
C(4) C -0.0500(1) 0.3248(1) 0.6341(1) 0.0532(5) Uani 1.00 d .
C(5) C -0.1629(2) 0.3345(2) 0.6053(1) 0.0716(6) Uani 1.00 d .
C(6) C -0.2068(2) 0.4351(2) 0.5795(1) 0.0889(8) Uani 1.00 d .
C(7) C -0.1396(2) 0.5224(2) 0.5814(1) 0.0910(8) Uani 1.00 d .
C(8) C -0.0285(2) 0.5130(1) 0.6081(1) 0.0753(7) Uani 1.00 d .
C(9) C 0.0168(1) 0.4140(1) 0.6340(1) 0.0549(5) Uani 1.00 d .
C(10) C 0.1314(1) 0.3812(1) 0.6617(1) 0.0552(5) Uani 1.00 d .
C(11) C 0.2289(2) 0.4378(1) 0.6701(1) 0.0748(7) Uani 1.00 d .
C(12) C 0.3274(2) 0.3849(2) 0.6968(2) 0.0908(8) Uani 1.00 d .
C(13) C 0.3302(2) 0.2772(2) 0.7135(2) 0.0885(8) Uani 1.00 d .
C(14) C 0.2343(2) 0.2204(1) 0.7047(1) 0.0700(6) Uani 1.00 d .
C(15) C 0.1344(1) 0.2723(1) 0.6790(1) 0.0520(5) Uani 1.00 d .
C(16) C 0.0000 0.1666(2) 0.7500 0.0567(7) Uani 1.00 d S
H(1) H 0.0968 0.2034 0.4981 0.1150 Uiso 1.00 calc .
H(2) H 0.0105 0.1249 0.4452 0.1150 Uiso 1.00 calc .
H(3) H -0.0243 0.2377 0.4683 0.1150 Uiso 1.00 calc .
H(4) H -0.0714 0.1171 0.5746 0.0873 Uiso 1.00 calc .
H(5) H 0.0499 0.0836 0.6047 0.0873 Uiso 1.00 calc .
H(6) H -0.2107 0.2726 0.6042 0.0855 Uiso 1.00 calc .
H(7) H -0.2854 0.4447 0.5589 0.1075 Uiso 1.00 calc .
H(8) H -0.1703 0.5902 0.5630 0.1084 Uiso 1.00 calc .
H(9) H 0.0189 0.5738 0.6069 0.0885 Uiso 1.00 calc .
H(10) H 0.2264 0.5121 0.6557 0.0909 Uiso 1.00 calc .
H(11) H 0.3932 0.4254 0.7009 0.1062 Uiso 1.00 calc .
H(12) H 0.4013 0.2450 0.7360 0.1132 Uiso 1.00 calc .
H(13) H 0.2348 0.1447 0.7150 0.0871 Uiso 1.00 calc .
H(14) H -0.0680 0.1164 0.7285 0.1001 Uiso 1.00 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) C(2) C(3) 114.6(1) 1_555 1_555 yes
C(2) C(3) C(4) 111.3(1) 1_555 1_555 yes
C(2) C(3) C(15) 111.1(1) 1_555 1_555 yes
C(2) C(3) C(16) 105.0(1) 1_555 1_555 yes
C(4) C(3) C(15) 101.2(1) 1_555 1_555 yes
C(4) C(3) C(16) 116.6(1) 1_555 1_555 yes
C(15) C(3) C(16) 111.8(1) 1_555 1_555 yes
C(3) C(4) C(5) 129.7(2) 1_555 1_555 yes
C(3) C(4) C(9) 110.5(1) 1_555 1_555 yes
C(5) C(4) C(9) 119.7(2) 1_555 1_555 yes
C(4) C(5) C(6) 118.4(2) 1_555 1_555 yes
C(5) C(6) C(7) 121.0(2) 1_555 1_555 yes
C(6) C(7) C(8) 120.9(2) 1_555 1_555 yes
C(7) C(8) C(9) 119.1(2) 1_555 1_555 yes
C(4) C(9) C(8) 121.0(2) 1_555 1_555 yes
C(4) C(9) C(10) 108.7(1) 1_555 1_555 yes
C(8) C(9) C(10) 130.3(2) 1_555 1_555 yes
C(9) C(10) C(11) 131.7(2) 1_555 1_555 yes
C(9) C(10) C(15) 108.4(1) 1_555 1_555 yes
C(11) C(10) C(15) 119.9(2) 1_555 1_555 yes
C(10) C(11) C(12) 119.1(2) 1_555 1_555 yes
C(11) C(12) C(13) 120.9(2) 1_555 1_555 yes
C(12) C(13) C(14) 120.4(2) 1_555 1_555 yes
C(13) C(14) C(15) 119.5(2) 1_555 1_555 yes
C(3) C(15) C(10) 111.2(1) 1_555 1_555 yes
C(3) C(15) C(14) 128.7(1) 1_555 1_555 yes
C(10) C(15) C(14) 120.1(1) 1_555 1_555 yes
C(3) C(16) C(3) 121.1(2) 1_555 2_556 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.496(3) yes
C(2) C(3) 1.550(2) yes
C(3) C(4) 1.535(2) yes
C(3) C(15) 1.525(2) yes
C(3) C(16) 1.535(2) yes
C(4) C(5) 1.395(3) yes
C(4) C(9) 1.407(2) yes
C(5) C(6) 1.408(3) yes
C(6) C(7) 1.387(3) yes
C(7) C(8) 1.371(3) yes
C(8) C(9) 1.396(2) yes
C(9) C(10) 1.469(2) yes
C(10) C(11) 1.400(3) yes
C(10) C(15) 1.403(2) yes
C(11) C(12) 1.388(3) yes
C(12) C(13) 1.386(3) yes
C(13) C(14) 1.383(3) yes
C(14) C(15) 1.395(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C(1) C(2) C(3) C(4) 56.1(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(15) -55.8(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(16) -176.9(2) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 58.3(2) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(9) -118.3(1) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(15) C(10) 118.1(1) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(15) C(14) -60.1(2) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(16) C(3) -163.8(1) 1_555 1_555 1_555 2_556 yes
C(3) C(4) C(5) C(6) -178.1(2) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(9) C(8) 178.8(1) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(9) C(10) 0.3(2) 1_555 1_555 1_555 1_555 yes
C(3) C(15) C(10) C(9) 0.2(2) 1_555 1_555 1_555 1_555 yes
C(3) C(15) C(10) C(11) -178.3(1) 1_555 1_555 1_555 1_555 yes
C(3) C(15) C(14) C(13) 178.6(2) 1_555 1_555 1_555 1_555 yes
C(3) C(16) C(3) C(4) -40.13(10) 1_555 1_555 2_556 2_556 yes
C(3) C(16) C(3) C(15) 75.6(1) 1_555 1_555 2_556 2_556 yes
C(4) C(3) C(15) C(10) -0.1(2) 1_555 1_555 1_555 1_555 yes
C(4) C(3) C(15) C(14) -178.3(2) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) 0.8(3) 1_555 1_555 1_555 1_555 yes
C(4) C(9) C(8) C(7) -0.8(3) 1_555 1_555 1_555 1_555 yes
C(4) C(9) C(10) C(11) 178.0(2) 1_555 1_555 1_555 1_555 yes
C(4) C(9) C(10) C(15) -0.3(2) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(3) C(15) 176.4(2) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(3) C(16) -62.1(2) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(9) C(8) 1.9(2) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(9) C(10) -176.6(1) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) 0.3(3) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(4) C(9) -1.9(2) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) -0.3(3) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 177.4(2) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(11) -0.3(3) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(15) -178.6(2) 1_555 1_555 1_555 1_555 yes
C(9) C(4) C(3) C(15) -0.1(2) 1_555 1_555 1_555 1_555 yes
C(9) C(4) C(3) C(16) 121.4(1) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(12) -179.0(2) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(15) C(14) 178.6(1) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) C(13) 1.2(3) 1_555 1_555 1_555 1_555 yes
C(10) C(15) C(3) C(16) -124.8(1) 1_555 1_555 1_555 1_555 yes
C(10) C(15) C(14) C(13) 0.5(3) 1_555 1_555 1_555 1_555 yes
C(11) C(10) C(15) C(14) 0.1(2) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) -0.7(3) 1_555 1_555 1_555 1_555 yes
C(12) C(11) C(10) C(15) -0.9(3) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) C(15) -0.2(3) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(3) C(16) 57.0(2) 1_555 1_555 1_555 1_555 yes
