Endohedral dynamics of push-pull rotor-functionalized cages.
Krick, Marcel; Holstein, Julian; Würtele, Christian; Clever, Guido H.; Chemical communications (Cambridge, England) 52 (2016) 10411–10414; doi:10.1039/c6cc04155h

data_7124722
_publ_section_title
;
 Endohedral dynamics of push-pull rotor-functionalized cages.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10411
_journal_page_last               10414
_journal_paper_doi               10.1039/c6cc04155h
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C46 H32 D8 N4 O3'
_chemical_formula_weight         704.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-05-09 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                92.206(2)
_cell_angle_beta                 97.198(2)
_cell_angle_gamma                98.744(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7141(3)
_cell_length_b                   13.7175(4)
_cell_length_c                   13.8642(4)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      74.5379
_cell_measurement_theta_min      3.2654
_cell_volume                     1808.46(9)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21094
_diffrn_reflns_theta_full        74.61
_diffrn_reflns_theta_max         74.61
_diffrn_reflns_theta_min         3.22
_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7238
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0420P)^2^+1.1070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                5809
_reflns_number_total             7238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04155h2.cif
_cod_data_source_block           I
_cod_database_code               7124722
_shelx_res_checksum              62202
_solvent_exptl_crystal_recrystallization_method THF