Ring-opening polymerization of a 2,3-disubstituted oxirane leading to a polyether having a carbonyl–aromatic π-stacked structure
Merlani, Maia; Koyama, Yasuhito; Sato, Hiroyasu; Geng, Li; Barbakadze, Vakhtang; Chankvetadze, Bezhan; Nakano, Tamaki; Polym. Chem. 6 (2015) 1932–; doi:10.1039/C4PY01711K

data_1518550
_publ_section_title
;
 Ring-opening polymerization of a 2,3-disubstituted oxirane leading to a
 polyether having a carbonyl--aromatic \p-stacked structure
;
_journal_issue                   11
_journal_name_full               'Polym. Chem.'
_journal_page_first              1932
_journal_paper_doi               10.1039/C4PY01711K
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C20 H18 O5'
_chemical_formula_sum            'C20 H18 O5'
_chemical_formula_weight         338.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2014-12-10 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                84.288(6)
_cell_angle_beta                 81.394(6)
_cell_angle_gamma                73.131(5)
_cell_formula_units_Z            4
_cell_length_a                   9.6559(3)
_cell_length_b                   9.9869(3)
_cell_length_c                   18.8822(5)
_cell_measurement_reflns_used    16034
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      4.63
_cell_volume                     1719.86(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20584
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_diffrn_reflns_theta_min         4.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712.00
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6171
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0886P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                4219
_reflns_number_total             6171
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4py01711k2.cif
_cod_data_source_block           SX250
_cod_depositor_comments
'Adding full bibliography for 1518549--1518550.cif.'
_cod_database_code               1518550