#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/44/4114497.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_4114497
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         'C46 H40 '
_chemical_formula_sum            'C46 H40'
_chemical_formula_weight         592.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.523(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2214(3)
_cell_length_b                   13.3664(2)
_cell_length_c                   19.0154(1)
_cell_measurement_reflns_used    19283
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     3357.19(9)
_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
;
SAPI91 (Fan, 1991)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_orient_matrix_UB_11      -0.05861
_diffrn_orient_matrix_UB_12      0.03868
_diffrn_orient_matrix_UB_13      0.01742
_diffrn_orient_matrix_UB_21      -0.04194
_diffrn_orient_matrix_UB_22      -0.06229
_diffrn_orient_matrix_UB_23      -0.00105
_diffrn_orient_matrix_UB_31      0.02320
_diffrn_orient_matrix_UB_32      -0.01488
_diffrn_orient_matrix_UB_33      0.04966
_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  0.03354
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20119
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.066
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       block
_exptl_crystal_F_000             1264.00
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       0.000001109
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.283
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.4153
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00004|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0847
_reflns_number_gt                7652
_reflns_number_total             7705
_reflns_threshold_expression     I>-10.00σ(I)
_cod_data_source_file            ja037836xsi20030808_093142.cif
_cod_data_source_block           '_3(n=3)'
_cod_original_cell_volume        3357.19(7)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C46 H40 '
_cod_database_code               4114497
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+z'
loop_
_atom_site_label
_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_calc_flag
C(1) 0.4460(1) 0.3338(2) 0.5011(1) 0.1006(9) 1.000 Uani d
C(2) 0.5076(1) 0.2860(2) 0.5592(1) 0.0894(8) 1.000 Uani d
C(3) 0.5159(1) 0.1729(1) 0.5536(1) 0.0721(7) 1.000 Uani d
C(4) 0.5792(1) 0.1260(1) 0.6127(1) 0.0858(7) 1.000 Uani d
C(5) 0.5924(1) 0.0145(1) 0.60723(9) 0.0572(5) 1.000 Uani d
C(6) 0.67161(9) -0.0311(1) 0.66149(9) 0.0494(5) 1.000 Uani d
C(7) 0.6506(1) 0.0030(1) 0.73538(9) 0.0508(5) 1.000 Uani d
C(8) 0.5643(1) -0.0094(1) 0.7727(1) 0.0667(6) 1.000 Uani d
C(9) 0.5614(1) 0.0288(2) 0.8408(1) 0.0818(8) 1.000 Uani d
C(10) 0.6452(2) 0.0772(2) 0.8715(1) 0.0852(8) 1.000 Uani d
C(11) 0.7314(1) 0.0910(1) 0.8339(1) 0.0730(7) 1.000 Uani d
C(12) 0.7338(1) 0.0546(1) 0.7658(1) 0.0543(5) 1.000 Uani d
C(13) 0.8118(1) 0.0612(1) 0.7134(1) 0.0533(5) 1.000 Uani d
C(14) 0.9079(1) 0.1067(1) 0.7169(1) 0.0690(7) 1.000 Uani d
C(15) 0.9641(1) 0.1056(2) 0.6582(1) 0.0791(8) 1.000 Uani d
C(16) 0.9276(1) 0.0617(1) 0.5970(1) 0.0743(7) 1.000 Uani d
C(17) 0.8328(1) 0.0163(1) 0.5922(1) 0.0608(6) 1.000 Uani d
C(18) 0.7761(1) 0.0147(1) 0.65167(9) 0.0494(5) 1.000 Uani d
C(19) 0.66533(9) -0.1461(1) 0.65296(8) 0.0474(5) 1.000 Uani d
C(20) 0.75147(9) -0.2166(1) 0.68328(8) 0.0435(5) 1.000 Uani d
C(21) 0.7919(1) -0.1893(1) 0.75711(9) 0.0447(5) 1.000 Uani d
C(22) 0.7404(1) -0.1828(1) 0.81922(9) 0.0559(6) 1.000 Uani d
C(23) 0.7929(1) -0.1538(1) 0.88023(9) 0.0675(6) 1.000 Uani d
C(24) 0.8950(1) -0.1317(1) 0.8803(1) 0.0673(6) 1.000 Uani d
C(25) 0.9473(1) -0.1391(1) 0.8196(1) 0.0591(6) 1.000 Uani d
C(26) 0.89547(9) -0.1683(1) 0.75744(9) 0.0466(5) 1.000 Uani d
C(27) 0.9300(1) -0.1817(1) 0.68630(8) 0.0456(5) 1.000 Uani d
C(28) 1.0259(1) -0.1696(1) 0.6593(1) 0.0629(6) 1.000 Uani d
C(29) 1.0379(1) -0.1857(2) 0.5891(1) 0.0729(7) 1.000 Uani d
C(30) 0.9565(1) -0.2130(1) 0.5448(1) 0.0697(7) 1.000 Uani d
C(31) 0.8603(1) -0.2240(1) 0.57112(9) 0.0564(6) 1.000 Uani d
C(32) 0.84721(9) -0.2087(1) 0.64168(8) 0.0444(5) 1.000 Uani d
C(33) 0.70807(9) -0.3246(1) 0.68054(8) 0.0493(5) 1.000 Uani d
C(34) 0.78155(9) -0.4112(1) 0.70252(9) 0.0515(5) 1.000 Uani d
C(35) 0.7960(1) -0.4894(1) 0.6456(1) 0.0545(6) 1.000 Uani d
C(36) 0.8323(1) -0.4801(2) 0.5796(1) 0.0746(7) 1.000 Uani d
C(37) 0.8411(1) -0.5634(2) 0.5364(1) 0.0889(9) 1.000 Uani d
C(38) 0.8150(2) -0.6553(2) 0.5608(2) 0.0905(9) 1.000 Uani d
C(39) 0.7787(1) -0.6678(1) 0.6263(2) 0.0773(7) 1.000 Uani d
C(40) 0.7681(1) -0.5837(1) 0.6698(1) 0.0585(6) 1.000 Uani d
C(41) 0.7359(1) -0.5747(1) 0.7410(1) 0.0612(6) 1.000 Uani d
C(42) 0.7026(1) -0.6486(2) 0.7870(1) 0.0813(8) 1.000 Uani d
C(43) 0.6828(1) -0.6211(2) 0.8544(2) 0.095(1) 1.000 Uani d
C(44) 0.6942(1) -0.5237(2) 0.8769(1) 0.0902(9) 1.000 Uani d
C(45) 0.7264(1) -0.4488(2) 0.8304(1) 0.0734(7) 1.000 Uani d
C(46) 0.7466(1) -0.4755(1) 0.7628(1) 0.0559(6) 1.000 Uani d
H(1) 0.4450 0.4058 0.5081 0.114 1.000 Uiso c
H(2) 0.4753 0.3212 0.4572 0.114 1.000 Uiso c
H(3) 0.3788 0.3103 0.5001 0.114 1.000 Uiso c
H(4) 0.4860 0.3299 0.6020 0.200 1.000 Uiso c
H(5) 0.5636 0.3361 0.5501 0.188 1.000 Uiso c
H(6) 0.4447 0.1582 0.5581 0.114 1.000 Uiso c
H(7) 0.5413 0.1699 0.5065 0.118 1.000 Uiso c
H(8) 0.6395 0.1642 0.6125 0.133 1.000 Uiso c
H(9) 0.5565 0.1604 0.6623 0.196 1.000 Uiso c
H(10) 0.5289 -0.0189 0.6145 0.065 1.000 Uiso c
H(11) 0.6123 -0.0079 0.5597 0.074 1.000 Uiso c
H(12) 0.5061 -0.0465 0.7539 0.076 1.000 Uiso c
H(13) 0.4958 0.0173 0.8714 0.087 1.000 Uiso c
H(14) 0.6368 0.0924 0.9235 0.119 1.000 Uiso c
H(15) 0.7884 0.1216 0.8567 0.081 1.000 Uiso c
H(16) 0.9259 0.1380 0.7645 0.088 1.000 Uiso c
H(17) 1.0316 0.1374 0.6637 0.113 1.000 Uiso c
H(18) 0.9671 0.0643 0.5569 0.077 1.000 Uiso c
H(19) 0.8074 -0.0148 0.5488 0.081 1.000 Uiso c
H(20) 0.6606 -0.1647 0.6034 0.057 1.000 Uiso c
H(21) 0.5979 -0.1667 0.6756 0.058 1.000 Uiso c
H(22) 0.6631 -0.1930 0.8197 0.075 1.000 Uiso c
H(23) 0.7558 -0.1412 0.9261 0.076 1.000 Uiso c
H(24) 0.9285 -0.1040 0.9268 0.082 1.000 Uiso c
H(25) 1.0185 -0.1222 0.8196 0.068 1.000 Uiso c
H(26) 1.0853 -0.1496 0.6937 0.069 1.000 Uiso c
H(27) 1.1089 -0.1831 0.5691 0.097 1.000 Uiso c
H(28) 0.9595 -0.2300 0.4930 0.084 1.000 Uiso c
H(29) 0.7972 -0.2472 0.5383 0.061 1.000 Uiso c
H(30) 0.6480 -0.3242 0.7121 0.052 1.000 Uiso c
H(31) 0.6787 -0.3422 0.6296 0.061 1.000 Uiso c
H(32) 0.8445 -0.3812 0.7146 0.060 1.000 Uiso c
H(33) 0.8514 -0.4180 0.5616 0.080 1.000 Uiso c
H(34) 0.8695 -0.5541 0.4890 0.139 1.000 Uiso c
H(35) 0.8206 -0.7045 0.5325 0.081 1.000 Uiso c
H(36) 0.7591 -0.7256 0.6437 0.076 1.000 Uiso c
H(37) 0.6913 -0.7240 0.7670 0.129 1.000 Uiso c
H(38) 0.6543 -0.6848 0.8868 0.142 1.000 Uiso c
H(39) 0.6845 -0.4985 0.9200 0.075 1.000 Uiso c
H(40) 0.7360 -0.3817 0.8472 0.061 1.000 Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 184 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 160 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
