Dicarboxylate Recognition by Two Macrobicyclic Receptors: Selectivity for Fumarate over Maleate
Pedro Mateus; Rita Delgado; Paula Brandão; Vítor Félix; Journal of Organic Chemistry 77 (2012) 4611–4621; doi:10.1021/jo300320w

data_4027193
_publ_contact_author_address
;Instituto de Tecnologia Qu\'imica e Biol\'ogica,
UNL, Av. da Rep\'ublica ? EAN,
2780?157 Oeiras, Portugal. 
;
_publ_contact_author_email       delgado@itqb.unl.pt.
_publ_contact_author_fax         ' (+351) 21 441 12 77'
_publ_contact_author_name        'Rita Delgado'
_publ_section_title
;
 Dicarboxylate Recognition by Two Macrobicyclic Receptors: Selectivity for
 Fumarate over Maleate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4611
_journal_page_last               4621
_journal_paper_doi               10.1021/jo300320w
_journal_volume                  77
_journal_year                    2012
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; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.965
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_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1665P)^2^+13.5816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2624
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_cod_data_source_file            jo300320w_si_003.cif
_cod_data_source_block           fum
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1665P)^2^+13.5816P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1665P)^2^+13.5816P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C55.50 H98 N7 O32.50'
_cod_database_code               4027193