Nestable Tetrakis(spiroborate) Nanocycles.
Danjo, Hiroshi; Hashimoto, Yuhki; Kidena, Yuki; Nogamine, Ayumi; Katagiri, Kosuke; Kawahata, Masatoshi; Miyazawa, Toshifumi; Yamaguchi, Kentaro; Organic letters 17 (2015) 2154–2157; doi:10.1021/acs.orglett.5b00747

data_1554955
_publ_section_title
;
 Nestable Tetrakis(spiroborate) Nanocycles.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2154
_journal_page_last               2157
_journal_paper_doi               10.1021/acs.orglett.5b00747
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C50 H44 F24 N4 P4'
_chemical_formula_weight         1280.77
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   14.281(3)
_cell_length_c                   14.287(3)
_cell_measurement_reflns_used    5974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.743
_cell_measurement_theta_min      1.784
_cell_volume                     2611.9(11)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Ortep-3 for Windows'
_computing_publication_material  Yadokari-XG
_computing_structure_refinement  SHELXL-2013
_computing_structure_solution    SIR-2011
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.702
_diffrn_measurement_device_type  'MarMosaic225 (Rayonix)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.702
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.947
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_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.743
_diffrn_reflns_theta_min         1.784
_diffrn_source                   'SPring-8 BL26B2 beamline'
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.10
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_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
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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^)+(0.1248P)^2^+0.7479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4567
_reflns_number_total             5974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b00747_si_005.cif
_cod_data_source_block           14A02hsg05_02
_cod_original_cell_volume        2611.9(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1554955
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