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_1543029
_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            'C172 H164 B4 F16 N12 Pd2'
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_chemical_name_systematic        SL_ADA1
_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                74.20(3)
_cell_angle_beta                 62.65(3)
_cell_angle_gamma                71.79(3)
_cell_formula_units_Z            1
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_cell_length_c                   17.065(3)
_cell_measurement_temperature    100(2)
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_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)
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_diffrn_measured_fraction_theta_max 0.671
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.1575
_diffrn_reflns_av_unetI/netI     0.1622
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_number            14035
_diffrn_reflns_point_group_measured_fraction_full 0.671
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_diffrn_reflns_theta_full        27.274
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_diffrn_reflns_theta_min         1.864
_exptl_absorpt_coefficient_mu    0.766
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4082
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_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.1421
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_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          0.3421
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_reflns_number_gt                2380
_reflns_number_total             4082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc00985a2.cif
_cod_data_source_block           sl_ada1
_cod_depositor_comments
'Adding full bibliography for 1543026--1543029.cif.'
_cod_original_cell_volume        3774.0(18)
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