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_4101766
_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 Br K N8 O6'
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_audit_creation_method           SHELXL-97
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.976(4)
_cell_length_b                   7.5295(19)
_cell_length_c                   27.347(7)
_cell_measurement_reflns_used    2096
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.81
_cell_volume                     3413.8(15)
_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'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       35
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_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+3.5696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                4427
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063460msi20060517_073913.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_database_code               4101766