Recognition of polyfluorinated compounds through self-aggregation in a cavity.
Takezawa, Hiroki; Murase, Takashi; Resnati, Giuseppe; Metrangolo, Pierangelo; Fujita, Makoto; Journal of the American Chemical Society 136 (2014) 1786–1788; doi:10.1021/ja412893c

data_4120560
_publ_contact_author             'Makoto Fujita'
_publ_section_title
;
 Recognition of polyfluorinated compounds through self-aggregation in a
 cavity.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1786
_journal_page_last               1788
_journal_paper_doi               10.1021/ja412893c
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C256 H310.7 F56 N90.79 O173.83 Pd12'
_chemical_formula_weight         9781.83
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.625(2)
_cell_angle_gamma                119.3710(10)
_cell_formula_units_Z            1
_cell_length_a                   24.284(3)
_cell_length_b                   24.306(3)
_cell_length_c                   24.636(3)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.524
_cell_measurement_theta_min      2.234
_cell_volume                     10907(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.603
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_exptl_absorpt_correction_T_min  0.9147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4999
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1230P)^2^+51.0097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2437
_reflns_number_gt                30437
_reflns_number_total             47468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412893c_si_002.cif
_cod_data_source_block           1-2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C256 H310.70 F56 N90.79 O173.83 Pd12'
_cod_database_code               4120560