Synthesis of Organic-Soluble Conjugated Polyrotaxanes by Polymerization of Linked Rotaxanes
Jun Terao; Susumu Tsuda; Yuji Tanaka; Kento Okoshi; Tetsuaki Fujihara; Yasushi Tsuji; Nobuaki Kambe; Journal of the American Chemical Society 131 (2009) 16004–16005; doi:10.1021/ja9074437

data_4105330
_publ_contact_author_email       terao@scl.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-383-2514
_publ_contact_author_name        'Jun Terao'
_publ_contact_author_phone       +81-75-383-2516
_publ_section_title
;
 Synthesis of Organic-Soluble Conjugated Polyrotaxanes by Polymerization
 of Linked Rotaxanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16004
_journal_page_last               16005
_journal_paper_doi               10.1021/ja9074437
_journal_volume                  131
_journal_year                    2009
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C75 H110 N2 O32 '
_chemical_formula_sum            'C75 H110 N2 O32'
_chemical_formula_weight         1551.69
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2008-10-07
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.485(3)
_cell_length_b                   19.552(4)
_cell_length_c                   29.126(6)
_cell_measurement_reflns_used    11878
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8249(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56476
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       plate
_exptl_crystal_F_000             3320.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.10
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6816 Friedel Pairs'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         16123
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 0.9000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                4317
_reflns_number_total             16123
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja9074437_si_002.cif
_cod_data_source_block           xx
_cod_original_formula_sum        'C75 H110 N2 O32 '
_cod_database_code               4105330