Oxatub[4]arene: a smart macrocyclic receptor with multiple interconvertible cavities
Jia, Fei; He, Zhenfeng; Yang, Liu-Pan; Pan, Zhi-Sheng; Yi, Min; Jiang, Ren-Wang; Jiang, Wei; Chem. Sci. 6 (2015) 6731–; doi:10.1039/C5SC03251B

data_1532465
_publ_section_title
;
 Oxatub[4]arene: a smart macrocyclic receptor with multiple
 interconvertible cavities
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              6731
_journal_paper_doi               10.1039/C5SC03251B
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C47.5 H62.5 F6 N1.5 O6.5 P'
_chemical_formula_weight         903.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.850(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9874(6)
_cell_length_b                   18.0758(4)
_cell_length_c                   18.1871(6)
_cell_measurement_reflns_used    8547
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.6850
_cell_measurement_theta_min      3.7710
_cell_volume                     5002.8(3)
_computing_cell_refinement       'CrysAlis PRO '
_computing_data_collection       'CrysAlis PRO '
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XP (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Agilent Gemini S ultra sapharie CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23136
_diffrn_reflns_theta_full        62.68
_diffrn_reflns_theta_max         62.68
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1916
_exptl_crystal_recrystallization_method
'vapor diffusion of diethyl ether into the solution in 1:1 DCM and MeCN'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         7965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2874
_refine_ls_wR_factor_ref         0.3221
_reflns_number_gt                6021
_reflns_number_total             7965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc03251b2.cif
_cod_data_source_block           tb4
_cod_depositor_comments
'Adding full bibliography for 1532465--1532466.cif.'
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C47.50 H62.50 F6 N1.50 O6.50 P'
_cod_database_code               1532465