Selective Binding ofcis-1,3,5-Cyclohexane Tricarboxylic Acid vs Its EpimerictransIsomer by a Tripodal Amidopyridine Receptor; Crystal Structures of the 1:1 Complexes
Ballester, Pablo; Capó, Magdalena; Costa, Antoni; Deyà, Pere M.; Gomila, Rosa; Decken, Andreas; Deslongchamps, Ghislain; Organic Letters 3 (2001) 267–; doi:10.1021/ol0069148

data_1507504
_publ_section_title
;
 Selective Binding ofcis-1,3,5-Cyclohexane Tricarboxylic Acid vs Its
 EpimerictransIsomer by a Tripodal Amidopyridine Receptor; Crystal
 Structures of the 1:1 Complexes
;
_journal_issue                   2
_journal_name_full               'Organic Letters'
_journal_page_first              267
_journal_paper_doi               10.1021/ol0069148
_journal_volume                  3
_journal_year                    2001
_chemical_formula_sum            'C70 H81 Cl3 N6 O9'
_chemical_formula_weight         1256.76
_chemical_name_systematic
;
  ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_formula_units_Z            2
_cell_length_a                   15.8166(4)
_cell_length_b                   15.9376(2)
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -20
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_refine_ls_extinction_coef       0.0065(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ol0069148.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+3.5000P] 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^)+(0.1700P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3''.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3432.7(2)
_cod_database_code               1507504