Switching of the solid-state guest selectivity: solvent-dependent selective guest inclusion in a crystalline macrocyclic boronic ester
Ito, Suguru; Ono, Kosuke; Johmoto, Kohei; Uekusa, Hidehiro; Iwasawa, Nobuharu; Chem. Sci. 7 (2016) 5765–; doi:10.1039/C5SC04766H

data_1543465
_publ_section_title
;
 Switching of the solid-state guest selectivity: solvent-dependent
 selective guest inclusion in a crystalline macrocyclic boronic ester
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              5765
_journal_paper_doi               10.1039/C5SC04766H
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C44 H40 B4 N4 O8 S2, C10 H8, 2(C H Cl3)'
_chemical_formula_sum            'C58 H52 B4 Cl12 N4 O8 S2'
_chemical_formula_weight         1465.79
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-05-27 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.833(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7340(6)
_cell_length_b                   14.1169(5)
_cell_length_c                   20.8001(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3388.5(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II IP Area Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37551
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.224
_diffrn_reflns_theta_min         3.830
_diffrn_source                   'rotating anode X-ray tube'
_exptl_absorpt_coefficient_mu    5.510
_exptl_absorpt_correction_T_max  0.447
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Absorption was corrected by ABSCOR'
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6111
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+1.1897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4788
_reflns_number_total             6111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc04766h2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 1543464--1543470.cif.'
_cod_database_code               1543465
_shelx_estimated_absorpt_t_min   0.294
_shelx_estimated_absorpt_t_max   0.447
_shelxl_version_number           2013-3
_shelx_res_checksum              56545
_shelx_hkl_checksum              93002