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_4114500
_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         'C83 H62 '
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_chemical_formula_weight         1059.40
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_symmetry_cell_setting           monoclinic
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_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                 89.836(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5072(5)
_cell_length_b                   22.102(1)
_cell_length_c                   27.047(2)
_cell_measurement_reflns_used    39120
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.2
_cell_volume                     6878.9(7)
_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
;
SHELX97 (Sheldrick, 1997)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_orient_matrix_UB_11      0.02207
_diffrn_orient_matrix_UB_12      0.02293
_diffrn_orient_matrix_UB_13      0.03043
_diffrn_orient_matrix_UB_21      -0.03738
_diffrn_orient_matrix_UB_22      0.03719
_diffrn_orient_matrix_UB_23      -0.01375
_diffrn_orient_matrix_UB_31      -0.07528
_diffrn_orient_matrix_UB_32      -0.01174
_diffrn_orient_matrix_UB_33      0.01587
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46223
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         0.75
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.058
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.741
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     748
_refine_ls_number_reflns         14863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3550
_refine_ls_R_factor_gt           0.143
_refine_ls_shift/su_max          1.3689
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.3409
_reflns_number_gt                14863
_reflns_number_total             14864
_reflns_threshold_expression     I>-10.00\s(I)
_cod_data_source_file            ja037836xsi20030808_093242.cif
_cod_data_source_block           '_5(n=5)'
_cod_original_cell_volume        6879.1(5)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C83 H62 '
_cod_database_code               4114500