Proton-Induced Assembly‒Disassembly Modulation of Spiroborate Twin-Bowl Polymers Bearing Pyridyl Groups
Danjo, Hiroshi; Hamaguchi, Masahiro; Asai, Kohei; Nakatani, Mizuki; Kawanishi, Hiroko; Kawahata, Masatoshi; Yamaguchi, Kentaro; Macromolecules 50 (2017) 8028–; doi:10.1021/acs.macromol.7b01924

data_1547504
_publ_section_title
;
 Proton-Induced Assembly--Disassembly Modulation of Spiroborate Twin-Bowl
 Polymers Bearing Pyridyl Groups
;
_journal_issue                   20
_journal_name_full               Macromolecules
_journal_page_first              8028
_journal_paper_doi               10.1021/acs.macromol.7b01924
_journal_volume                  50
_journal_year                    2017
_chemical_formula_sum            'C114.47 H115.78 B3 N12.82 O14.82'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 92.92(3)
_cell_angle_gamma                90
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_cell_length_a                   23.269(5)
_cell_length_b                   18.286(4)
_cell_length_c                   33.209(7)
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_cell_measurement_temperature    273(2)
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_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (H\"ubschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measured_fraction_theta_max 0.686
_diffrn_measurement_device_type  MX225HE
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.878
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_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         32.071
_diffrn_reflns_theta_min         1.595
_diffrn_source                   'SPring-8 BL38B1'
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_description       plate
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_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.3887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6174
_reflns_number_total             11877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma7b01924_si_002.cif
_cod_data_source_block           16A02asi_07_sq
_cod_depositor_comments          'Adding full bibliography for 1547504.cif.'
_cod_database_code               1547504
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.996
_shelx_estimated_absorpt_t_max   0.998
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_shelx_hkl_checksum              53585
_shelx_fab_checksum              47786