Pd(II) Coordination Sphere Engineering: Pyridine Cages, Quinoline Bowls, and Heteroleptic Pills Binding One or Two Fullerenes.
Chen, Bin; Holstein, Julian J.; Horiuchi, Shinnosuke; Hiller, Wolf G.; Clever, Guido H.; Journal of the American Chemical Society 141 (2019) 8907–8913; doi:10.1021/jacs.9b02207

data_4127575
_publ_section_title
;
 Pd(II) Coordination Sphere Engineering: Pyridine Cages, Quinoline Bowls,
 and Heteroleptic Pills Binding One or Two Fullerenes.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8907
_journal_page_last               8913
_journal_paper_doi               10.1021/jacs.9b02207
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C192 H96 B4 F16 N18 O12 Pd2'
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_space_group_name_Hall           '-P 1'
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_cell_length_b                   20.6975(19)
_cell_length_c                   24.287(2)
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_cell_measurement_theta_max      41.209
_cell_measurement_theta_min      1.978
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_computing_cell_refinement       'Bruker SAINT'
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'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_point_group_measured_fraction_full 0.945
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_exptl_absorpt_coefficient_mu    2.496
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_exptl_absorpt_correction_T_min  0.6452
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_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'pale red'
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_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10167
_refine_ls_number_restraints     52795
_refine_ls_restrained_S_all      0.485
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0994
_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^)+(0.1266P)^2^+195.1757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6983
_reflns_number_total             10167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02207_si_003.cif
_cod_data_source_block           bc-bg8c_sq
_cod_original_cell_volume        8224.2(14)
_cod_database_code               4127575
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.521
_shelx_estimated_absorpt_t_max   0.788
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
_computing_ligand_restraints
'Grade Web Server, http.//grade.globalphasing.org'
_shelx_res_checksum              15057
_shelx_hkl_checksum              68749
_shelx_fab_checksum              30273