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_1543027
_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            'C185 H173 B2 F8 N14 O6 Pd2 S2'
_chemical_formula_weight         3138.90
_chemical_name_systematic        SL_125
_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                64.90(3)
_cell_angle_beta                 79.12(3)
_cell_angle_gamma                76.17(3)
_cell_formula_units_Z            1
_cell_length_a                   15.190(3)
_cell_length_b                   18.168(4)
_cell_length_c                   18.770(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4532(2)
_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 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_radiation_wavelength     0.97896
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36786
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        29.356
_diffrn_reflns_theta_max         29.356
_diffrn_reflns_theta_min         1.658
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6534
_exptl_crystal_colour            colorloess
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       plate
_exptl_crystal_F_000             1635
_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         0.576
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         8052
_refine_ls_number_restraints     3335
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;w=1/[\s^2^(Fo^2^)+(0.1393P)^2^+4.8749P
] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6005
_reflns_number_total             8052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc00985a2.cif
_cod_data_source_block           sl125
_cod_depositor_comments
'Adding full bibliography for 1543026--1543029.cif.'
_cod_database_code               1543027
_shelx_shelxl_version_number     2014/7
_shelx_hkl_checksum              75082
_shelx_res_checksum              12157