Structural criteria for the design of anion receptors: the interaction of halides with electron-deficient arenes.
Berryman, Orion B; Bryantsev, Vyacheslav S; Stay, David P; Johnson, Darren W; Hay, Benjamin P; Journal of the American Chemical Society 129 (2007) 48–58; doi:10.1021/ja063460m

data_4101767
_publ_section_title
;
 Structural criteria for the design of anion receptors: the interaction of
 halides with electron-deficient arenes.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              48
_journal_page_last               58
_journal_paper_doi               10.1021/ja063460m
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C32 H28 I N8 Na O6'
_chemical_formula_weight         770.52
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_gamma                86.695(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5556(9)
_cell_length_b                   14.2604(17)
_cell_length_c                   17.523(3)
_cell_measurement_reflns_used    4241
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.38
_cell_volume                     1722.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0250
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    multi-scan
_exptl_crystal_description       plate
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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^)+(0.0288P)^2^+1.5880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                6298
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063460msi20060517_073924.cif
_cod_data_source_block           ob084
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32 H28 I1 N8 Na1 O6'
_cod_database_code               4101767