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_4120562
_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            'C132 H146.72 F20 N48.09 O85.32 Pd6'
_chemical_formula_weight         4790.57
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      90(2)
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_exptl_crystal_density_meas      ?
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_refine_ls_R_factor_all          0.0925
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+182.4095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
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_reflns_number_gt                6673
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412893c_si_005.cif
_cod_data_source_block           1-3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        21251(4)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               4120562