Synthesis, Structure, and Photophysical and Electrochemical Properties of a π-Stacked Polymer
Tamaki Nakano; Tohru Yade; Journal of the American Chemical Society 125 (2003) 15474–15484; doi:10.1021/ja037836x

data_4114507
_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 \p-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         'C55 H40 '
_chemical_formula_sum            'C55 H40'
_chemical_formula_weight         700.92
_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                 103.475(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3629(9)
_cell_length_b                   15.273(1)
_cell_length_c                   15.5365(7)
_cell_measurement_reflns_used    10575
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     3775.9(4)
_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      0.05881
_diffrn_orient_matrix_UB_12      0.02308
_diffrn_orient_matrix_UB_13      0.01387
_diffrn_orient_matrix_UB_21      -0.01232
_diffrn_orient_matrix_UB_22      0.03271
_diffrn_orient_matrix_UB_23      -0.05733
_diffrn_orient_matrix_UB_31      -0.01842
_diffrn_orient_matrix_UB_32      0.05181
_diffrn_orient_matrix_UB_33      0.03002
_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  0.01913
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7865
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.035
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             740.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.000000609
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.401
_refine_ls_goodness_of_fit_ref   1.401
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          8.9103
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0777
_reflns_number_gt                4300
_reflns_number_total             4328
_reflns_threshold_expression     I>-10.00\s(I)
_cod_data_source_file            ja037836xsi20030808_093052.cif
_cod_data_source_block           '_1(n=4)'
_cod_original_cell_volume        3775.9(3)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C55 H40 '
_cod_database_code               4114507