Synthesis and stereochemistry of helical polyurethanes based on 2,2′-dihydroxy-1,1′-binaphthyl and diisocyanatobenzenes
Dai, Heshuang; Shichibu, Yukatsu; Imai, Yoshitane; Hara, Nobuyuki; Konishi, Katsuaki; Wang, Yue; Song, Zhiyi; Nakano, Tamaki; Polymer Chemistry 11 (2020) 1134–1144; doi:10.1039/C9PY01348B

data_1552858
_publ_section_title
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 Synthesis and stereochemistry of helical polyurethanes based on
 2,2&#x2032;-dihydroxy-1,1&#x2032;-binaphthyl and diisocyanatobenzenes
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_journal_issue                   6
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1134
_journal_page_last               1144
_journal_paper_doi               10.1039/C9PY01348B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C66 H54 Cl6 N4 O10'
_chemical_formula_weight         1275.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2019-09-08 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.0050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8204(12)
_cell_length_b                   35.106(4)
_cell_length_c                   8.2849(9)
_cell_measurement_reflns_used    113
_cell_measurement_temperature    90.(2)
_cell_measurement_theta_max      20.4895
_cell_measurement_theta_min      2.0145
_cell_volume                     2957.2(6)
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker SMART APEXII'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHELL V6.3.1 (BruekrAXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14141
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.16
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                3767
_reflns_number_total             5202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9py01348b2.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 1552858.cif.

 Adding full bibliography for 1552858.cif.
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_cod_database_code               1552858
_shelx_res_checksum              89814