Cooperativity and complexity in the binding of anions and cations to a tetratopic ion-pair host.
Howe, Ethan N. W.; Bhadbhade, Mohan; Thordarson, Pall; Journal of the American Chemical Society 136 (2014) 7505–7516; doi:10.1021/ja503383e

data_4121813
_publ_section_title
;
 Cooperativity and complexity in the binding of anions and cations to a
 tetratopic ion-pair host.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7505
_journal_page_last               7516
_journal_paper_doi               10.1021/ja503383e
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C36 H52 N4 O10'
_chemical_formula_sum            'C36 H52 N4 O10'
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;
 ? 
;
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_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_detector_area_resol_mean 'ADSC Q210'
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_diffrn_measurement_device_type  '3-BM1 Australian Synchrotron'
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_diffrn_reflns_theta_max         24.99
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Very thin plates'
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_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+1.4137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                2792
_reflns_number_total             3071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja503383e_si_002.cif
_cod_data_source_block           FreeHost
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4121812--4121813.cif.
;
_cod_original_cell_volume        3527.0(12)
_cod_database_code               4121813