Internal dynamics and guest binding of a sterically overcrowded host
Löffler, Susanne; Lübben, Jens; Wuttke, Axel; Mata, Ricardo A.; John, Michael; Dittrich, Birger; Clever, Guido H.; Chem. Sci. 7 (2016) 4676–; doi:10.1039/C6SC00985A

data_1543026
_publ_section_title
;
 Internal dynamics and guest binding of a sterically overcrowded host
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4676
_journal_paper_doi               10.1039/C6SC00985A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C176.5 H153.4 B2 F8 N12 O8 Pd2 S2'
_chemical_formula_weight         3021.04
_chemical_name_systematic        SL_127
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-10 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.96(3)
_cell_angle_beta                 108.19(3)
_cell_angle_gamma                96.25(3)
_cell_formula_units_Z            2
_cell_length_a                   19.202(4)
_cell_length_b                   20.734(4)
_cell_length_c                   24.321(5)
_cell_measurement_temperature    100(2)
_cell_volume                     9090(4)
_computing_molecular_graphics    'H\"ubschle, (2011)'
_computing_publication_material  'L\"ubben, (to be published)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.839
_diffrn_measured_fraction_theta_max 0.839
_diffrn_radiation_wavelength     0.97896
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.839
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32793
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        24.196
_diffrn_reflns_theta_max         24.196
_diffrn_reflns_theta_min         1.221
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6564
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       plate
_exptl_crystal_F_000             3133
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1906
_refine_ls_number_reflns         9379
_refine_ls_number_restraints     5839
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.1071
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_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          0.3096
_refine_ls_wR_factor_ref         0.3285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6606
_reflns_number_total             9379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc00985a2.cif
_cod_data_source_block           sl127
_cod_depositor_comments
'Adding full bibliography for 1543026--1543029.cif.'
_cod_original_formula_sum        'C176.50 H153.40 B2 F8 N12 Na0 O8 Pd2 S2'
_cod_database_code               1543026
_shelx_shelxl_version_number     2014/7
_shelx_hkl_checksum              18909
_shelx_res_checksum              91108