Evaluation of the Binding Ability of a Novel Dioxatetraazamacrocyclic Receptor that Contains Two Phenanthroline Units: Selective Uptake of Carboxylate Anions
Carla Cruz; Rita Delgado; Michael G. B. Drew; Vítor Félix; Journal of Organic Chemistry 72 (2007) 4023–4034; doi:10.1021/jo062653p

data_4022850
_publ_section_title
;
 Evaluation of the Binding Ability of a Novel Dioxatetraazamacrocyclic
 Receptor that Contains Two Phenanthroline Units: Selective Uptake
 of Carboxylate Anions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4023
_journal_page_last               4034
_journal_paper_doi               10.1021/jo062653p
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C36 H50.5 Cl5 N8 O8'
_chemical_formula_weight         900.59
_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-97
_cell_angle_alpha                110.49(1)
_cell_angle_beta                 109.04(1)
_cell_angle_gamma                98.58(1)
_cell_formula_units_Z            2
_cell_length_a                   12.690(17)
_cell_length_b                   13.607(17)
_cell_length_c                   15.420(19)
_cell_measurement_temperature    293(2)
_cell_volume                     2251(1)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.792
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o^ intervals, counting time 2 min.'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10759
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             943
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.1133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;

  w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+7.2130P] where P=(Fo^2^+2Fc^2^)/3 

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                4737
_reflns_number_total             6839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo062653psi20061227_025719_1.cif
_cod_data_source_block           compound_1
_cod_original_formula_sum        'C36 H50.50 Cl5 N8 O8'
_cod_database_code               4022850