"Unclosed cryptands": a point of departure for developing potent neutral anion receptors.
Dąbrowa, Kajetan; Pawlak, Marcin; Duszewski, Piotr; Jurczak, Janusz; Organic letters 14 (2012) 6298–6301; doi:10.1021/ol303065k

data_1508803
_publ_section_title
;
 &quot;Unclosed cryptands&quot;: a point of departure for developing
 potent neutral anion receptors.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              6298
_journal_page_last               6301
_journal_paper_doi               10.1021/ol303065k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C30 H31 N7 O8 S'
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_cell_length_a                   24.763(2)
_cell_length_b                   10.2635(7)
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_computing_cell_refinement
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.28cycle2 beta (release 25-10-2005 CrysAlis171 .NET) 
(compiled Oct 25 2005,08:50:05) 
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.28cycle2 beta (release 25-10-2005 CrysAlis171 .NET) 
(compiled Oct 25 2005,08:50:05) 
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.28cycle2 beta (release 25-10-2005 CrysAlis171 .NET) 
(compiled Oct 25 2005,08:50:05) 
;
_computing_molecular_graphics    'WINGX, MERCURY 1.4.2, DIAMOND 2.0'
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_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET) 
(compiled Nov 11 2005,15:50:43) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     539
_refine_ls_number_reflns         7187
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0297
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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^)+(0.0390P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
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