Multilayered inclusion nanocycles of anionic spiroborates.
Danjo, Hiroshi; Kidena, Yuki; Kawahata, Masatoshi; Sato, Hiroyasu; Katagiri, Kosuke; Miyazawa, Toshifumi; Yamaguchi, Kentaro; Organic letters 17 (2015) 2466–2469; doi:10.1021/acs.orglett.5b00974

data_1519628
_publ_section_title
;
 Multilayered inclusion nanocycles of anionic spiroborates.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2466
_journal_page_last               2469
_journal_paper_doi               10.1021/acs.orglett.5b00974
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C102 H70 B4 O20'
_chemical_formula_weight         1658.82
_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                 93.399(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.624(13)
_cell_length_b                   56.38(2)
_cell_length_c                   22.177(9)
_cell_measurement_reflns_used    18721
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      3.0
_cell_volume                     38223(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)'
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'CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Rigaku PILATUS conversion'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_laue_measured_fraction_full 0.933
_diffrn_reflns_laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       36
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         25.144
_diffrn_reflns_theta_min         2.999
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.040
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.577
_exptl_crystal_description       prismatic
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_exptl_crystal_size_min          0.200
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_refine_diff_density_rms         0.055
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         31966
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.3251
_refine_ls_R_factor_gt           0.1864
_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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_reflns_number_gt                7869
_reflns_number_total             31966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b00974_si_003.cif
_cod_data_source_block           4layer
_cod_depositor_comments          'Adding full bibliography for 1519628.cif.'
_cod_original_cell_volume        38223(27)
_cod_database_code               1519628
_shelx_shelxl_version_number     2014/7
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