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_4120559
_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            'C126.8 H144 F16.78 N45.92 O78.76 Pd6'
_chemical_formula_weight         4528.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.037(2)
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_cell_length_c                   31.484(3)
_cell_measurement_temperature    90(2)
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_cell_measurement_theta_min      4.045
_cell_volume                     21344(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_reflns_limit_h_min       -32
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_diffrn_reflns_limit_k_min       -32
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_diffrn_reflns_theta_max         26.23
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.9592
_exptl_absorpt_correction_T_min  0.9535
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       Block
_exptl_crystal_F_000             9130
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_refine_ls_R_factor_all          0.0866
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1190P)^2^+154.0424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                8297
_reflns_number_total             10656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412893c_si_004.cif
_cod_data_source_block           1-3a
_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_sg_symbol_H-M      I4(1)/a
_cod_original_formula_sum        'C126.80 H144 F16.78 N45.92 O78.76 Pd6'
_cod_database_code               4120559