Crystal Structure of the Complex of β-Cyclodextrin with Bithiophene and Their Oxidative Polymerization in Water
Takashima, Yoshinori; Oizumi, Yoshihumi; Sakamoto, Kazuya; Miyauchi, Masahiko; Kamitori, Shigehiro; Harada, Akira; Macromolecules 37 (2004) 3962–3964; doi:10.1021/ma049763n

data_1506865
_publ_section_title
;
 Crystal Structure of the Complex of \b-Cyclodextrin with Bithiophene and
 Their Oxidative Polymerization in Water
;
_journal_coden_ASTM              MAMOBX
_journal_issue                   11
_journal_name_full               Macromolecules
_journal_page_first              3962
_journal_page_last               3964
_journal_paper_doi               10.1021/ma049763n
_journal_volume                  37
_journal_year                    2004
_chemical_formula_moiety         'C108 H116 O91 S6 '
_chemical_formula_sum            'C108 H116 O91 S6 '
_chemical_formula_weight         3062.36
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.62(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.184(12)
_cell_length_b                   32.51(2)
_cell_length_c                   15.639(10)
_cell_measurement_reflns_used    46011
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.1
_cell_measurement_theta_min      6.0
_cell_volume                     7533(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16850
_diffrn_reflns_theta_full        89.74
_diffrn_reflns_theta_max         89.74
_diffrn_reflns_theta_min         6.57
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.589
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1591
_refine_ls_number_reflns         16850
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.594
_refine_ls_R_factor_all          0.1710
_refine_ls_R_factor_gt           0.1163
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2809
_refine_ls_wR_factor_ref         0.2937
_reflns_number_gt                9391
_reflns_number_total             16850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma049763nsi20040204_083237.cif
_cod_data_source_block           complex
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_original_cell_volume        7532(9)
_cod_original_formula_sum        'C54 H58 O45.50 S3'
_cod_database_code               1506865