Hollow and Solid Spheres Assembled from Functionalized Macrocycles Containing Adamantane.
Tominaga, Masahide; Kunitomi, Nobuto; Ohara, Kazuaki; Kawahata, Masatoshi; Itoh, Tsutomu; Katagiri, Kosuke; Yamaguchi, Kentaro; The Journal of organic chemistry 84 (2019) 5109–5117; doi:10.1021/acs.joc.9b00069

data_4034306
_publ_section_title
;
 Hollow and Solid Spheres Assembled from Functionalized Macrocycles
 Containing Adamantane.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5109
_journal_page_last               5117
_journal_paper_doi               10.1021/acs.joc.9b00069
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C92 H92 O28'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                111.1780(19)
_cell_angle_beta                 90.073(3)
_cell_angle_gamma                95.912(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6042(3)
_cell_length_b                   12.9313(4)
_cell_length_c                   16.1150(6)
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.7634
_cell_measurement_theta_min      2.9433
_cell_volume                     2047.82(12)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
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_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.950
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        59.009
_diffrn_reflns_theta_max         59.009
_diffrn_reflns_theta_min         3.688
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
_exptl_crystal_F_000             868
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_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5611
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_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0823
_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^)+(0.1915P)^2^+2.4254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3707
_reflns_number_total             5611
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              5635
_shelx_hkl_checksum              71496