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_1507505
_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            'C71 H84 N6 O9'
_chemical_formula_weight         1165.44
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.776(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.264(2)
_cell_length_b                   29.223(3)
_cell_length_c                   28.645(3)
_cell_measurement_temperature    293(2)
_cell_volume                     14378(3)
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1547
_diffrn_reflns_av_sigmaI/netI    0.1974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            65163
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_F_000             4992
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.324
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         16332
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.324
_refine_ls_R_factor_all          0.3265
_refine_ls_R_factor_obs          0.1200
_refine_ls_shift/esd_max         -1.191
_refine_ls_shift/esd_mean        0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4491
_refine_ls_wR_factor_obs         0.3098
_reflns_number_observed          4857
_reflns_number_total             16360
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol0069148.cif
_cod_data_source_block           tcta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+10.0000P] 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^)+(0.2000P)^2^+10.0000P] 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        14378.2(27)
_cod_database_code               1507505