An Atropisomeric M2L4 Cage Mixture Displaying Guest-Induced Convergence and Strong Guest Emission in Water
Tsutsui, Takahiro; Catti, Lorenzo; Yoza, Kenji; Yoshizawa, Michito; Chemical Science  (2020) –; doi:10.1039/D0SC03223A

data_1558634
_publ_section_title
;
 An Atropisomeric M2L4 Cage Mixture Displaying Guest-Induced Convergence
 and Strong Guest Emission in Water
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03223A
_journal_year                    2020
_chemical_formula_sum            'C240 H168 N12 O38 Pd2'
_chemical_formula_weight         4040.66
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-02 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.0773(5)
_cell_length_b                   20.0773(5)
_cell_length_c                   23.9655(8)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    223(1)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.42
_cell_volume                     9660.4(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26091
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         1.323
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale gray'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       plate
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.049
_refine_diff_density_max         2.467
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         9442
_refine_ls_number_restraints     4400
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.003
_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'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.3162
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                6932
_reflns_number_total             9442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03223a2.cif
_cod_data_source_block           TT236
_cod_original_cell_volume        9660.4(6)
_cod_database_code               1558634
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              18687