Radical polymerization by a supramolecular catalyst: cyclodextrin with a RAFT reagent
Koyanagi, Kohei; Takashima, Yoshinori; Nakamura, Takashi; Yamaguchi, Hiroyasu; Harada, Akira; Beilstein Journal of Organic Chemistry 12 (2016) 2495–; doi:10.3762/bjoc.12.244

data_4032069
_publ_section_title
;
 Radical polymerization by a supramolecular catalyst: cyclodextrin with a
 RAFT reagent
;
_journal_name_full               'Beilstein Journal of Organic Chemistry'
_journal_page_first              2495
_journal_paper_doi               10.3762/bjoc.12.244
_journal_volume                  12
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C42 H70 O35, 2.25(C5 H9 N O), 8.5(H2 O)'
_chemical_formula_sum            'C53.25 H107.25 N2.25 O45.75'
_chemical_formula_weight         1511.17
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.3375(9)
_cell_angle_beta                 99.5367(11)
_cell_angle_gamma                102.7208(10)
_cell_formula_units_Z            2
_cell_length_a                   15.3495(4)
_cell_length_b                   15.3910(5)
_cell_length_c                   17.9894(6)
_cell_measurement_reflns_used    32024
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     3651.5(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35902
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1617.00
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1891
_refine_ls_number_reflns         27209
_refine_ls_number_restraints     333
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2779
_reflns_number_gt                20617
_reflns_number_total             27209
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            1860-5397-12-244-S3.cif
_cod_data_source_block           nakamura20130622
_cod_depositor_comments
;

2025-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         3022.34
_cod_original_formula_moiety         'C106.50 H214.50 N4.50 O91.50'
_cod_original_formula_units_Z            1
_cod_original_formula_sum        'C106.50 H214.50 N4.50 O91.50'
_cod_database_code               4032069