A Systematic Evaluation of Molecular Recognition Phenomena. 4. Selective Binding of Dicarboxylic Acids to Hexaazamacrocyclic Ligands Based on Molecular Flexibility
Carmen Anda; Antoni Llobet; Arthur E. Martell; Joseph Reibenspies; Emanuela Berni; Xavier Solans; Inorganic Chemistry 43 (2004) 2793–2802; doi:10.1021/ic035121p

data_4310904
_publ_contact_author
;
Prof. Antoni Llobet,
Departament de Quimica
Universitat de Girona
Campus Montilivi
E-17071 Girona. Spain 
tel. int+34-972.418.272
fax int+34-972.418.150
;
_publ_contact_author_email       'antoni.llobet@udg.es '
_publ_section_title
;
 A Systematic Evaluation of Molecular Recognition Phenomena. 4. Selective
 Binding of Dicarboxylic Acids to Hexaazamacrocyclic Ligands Based on
 Molecular Flexibility
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2793
_journal_page_last               2802
_journal_paper_doi               10.1021/ic035121p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C26 H54 Br4 N6 O8'
_chemical_formula_weight         898.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6990(10)
_cell_length_b                   18.0200(10)
_cell_length_c                   13.589(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1863.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.715
_diffrn_measured_fraction_theta_max 0.715
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10041
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    4.370
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.082
_refine_ls_extinction_expression Fc
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         2916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+4.3801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                2313
_reflns_number_total             3735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035121psi20030924_033718_2.cif
_cod_data_source_block           lloem7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+4.3801P] 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^)+(0.0421P)^2^+4.3801P] 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               4310904