Dual Binding Mode of Methylmethanetriacetic Acid to Tripodal Amidopyridine Receptors
Pablo Ballester; Magdalena Capó; Antoni Costa; Pere M. Deyà; Rosa Gomila; Andreas Decken; Ghislain Deslongchamps; Journal of Organic Chemistry 67 (2002) 8832–8841; doi:10.1021/jo025787l

data_4022241
_publ_section_title
;
 Dual Binding Mode of Methylmethanetriacetic Acid to
 Tripodal Amidopyridine Receptors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8832
_journal_page_last               8841
_journal_paper_doi               10.1021/jo025787l
_journal_volume                  67
_journal_year                    2002
_chemical_formula_sum            'C69 H79 Cl3 N6 O9'
_chemical_formula_weight         1242.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                66.36(2)
_cell_angle_beta                 69.16(2)
_cell_angle_gamma                67.34(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5310(10)
_cell_length_b                   15.8940(10)
_cell_length_c                   16.4880(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3341.8(4)
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.1815
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28654
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.197
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1316
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.232
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         15006
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.022
_refine_ls_restrained_S_obs      1.237
_refine_ls_R_factor_all          0.2945
_refine_ls_R_factor_obs          0.1194
_refine_ls_shift/esd_max         -0.637
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4007
_refine_ls_wR_factor_obs         0.2788
_reflns_number_observed          5055
_reflns_number_total             15014
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jo025787l_s1_2.cif
_cod_data_source_block           1b3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+6.0000P] 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^)+(0.1500P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4022241