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_4022240
_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            'C68 H80 N6 O12'
_chemical_formula_weight         1173.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 105.591(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.198(6)
_cell_length_b                   21.102(5)
_cell_length_c                   27.710(4)
_cell_measurement_temperature    293(2)
_cell_volume                     13628.8(51)
_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  0.2327
_diffrn_reflns_av_sigmaI/netI    0.2396
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33429
_diffrn_reflns_theta_max         23.44
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             5008
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.916
_refine_ls_goodness_of_fit_obs   1.448
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         9453
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.947
_refine_ls_restrained_S_obs      1.443
_refine_ls_R_factor_all          0.3098
_refine_ls_R_factor_obs          0.1151
_refine_ls_shift/esd_max         0.644
_refine_ls_shift/esd_mean        0.101
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3869
_refine_ls_wR_factor_obs         0.2732
_reflns_number_observed          2400
_reflns_number_total             9482
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jo025787l_s1_1.cif
_cod_data_source_block           1a3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+0.0000P] 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^)+(0.1600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4022240