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_4114496
_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         'C87 H68 '
_chemical_formula_sum            'C87 H68'
_chemical_formula_weight         1113.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.6521(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4024(5)
_cell_length_b                   19.7052(6)
_cell_length_c                   29.916(1)
_cell_measurement_reflns_used    37153
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.2
_cell_volume                     6125.7(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      0.07839
_diffrn_orient_matrix_UB_12      0.00304
_diffrn_orient_matrix_UB_13      0.02055
_diffrn_orient_matrix_UB_21      0.04857
_diffrn_orient_matrix_UB_22      -0.02860
_diffrn_orient_matrix_UB_23      -0.02108
_diffrn_orient_matrix_UB_31      0.02752
_diffrn_orient_matrix_UB_32      0.04181
_diffrn_orient_matrix_UB_33      -0.01591
_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  0.05107
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            42618
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         0.68
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             2360.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.305
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     784
_refine_ls_number_reflns         12801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          2.2577
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1446
_reflns_number_gt                12801
_reflns_number_total             12813
_reflns_threshold_expression     I>-10.00\s(I)
_cod_data_source_file            ja037836xsi20030808_093129.cif
_cod_data_source_block           '_2(n=6)'
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C87 H68 '
_cod_database_code               4114496