Structure-Based Rationalization of the Ionophore Character of Lead-Selective Amide‒Ether‒Amine-Containing Macrocycles: 2,3-Benzo-1,4-dioxa-7,11,15-triazacycloheptadec-2-ene-6,16-dione and 2,3-Benzo-1,4-dioxa-7,10,13-triazacyclopentadec-2-ene-6,14-dione‒Water (1/2)
; Acta Crystallographica C 52 (1996) 1232–1236; doi:10.1107/S0108270195015198

data_2004921
_publ_section_title
;
Structure-Based Rationalization of the
Ionophore Character of Lead-Selective
Amide--Ether--Amine-Containing Macrocycles:
2,3-Benzo-1,4-dioxa-7,11,15-triazacycloheptadec-2-ene-6,16-dione and
2,3-Benzo-1,4-dioxa-7,10,13-triazacyclopentadec-2-ene-6,14-dione--Water (1/2)
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1232
_journal_page_last               1236
_journal_paper_doi               10.1107/S0108270195015198
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C14 H19 N3 O4 , 2H2 O'
_chemical_formula_moiety         'C14 H19 N3 O4 , 2H2 O'
_chemical_formula_sum            'C14 H23 N3 O6'
_chemical_formula_weight         329.352
_chemical_name_systematic
'Diaqua 5,6-benzo-4,7-dioxa-1,10,13-triazacyclopentadecane-2,9-dione'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90
_cell_angle_beta                 110.440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3684(9)
_cell_length_b                   22.641(3)
_cell_length_c                   10.479(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2
_cell_volume                     1638.1(4)
_computing_data_reduction
'Xtal3.2 DIFDAT SORTRF ADDREF (Hall, Flack & Stewart, 1992)'
_computing_publication_material  'Xtal3.2 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.2 CRYLSQ'
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Seifert XRD3000S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .005
_diffrn_reflns_av_sigmaI/netI    .014
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1506
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         64.86
_diffrn_reflns_theta_min         3.9
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_meas      1.342
_exptl_crystal_density_method    'flotation in benzene/bromoform'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         .217
_refine_diff_density_min         -.256
_refine_ls_extinction_coef       353E1(11)
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_all   1.191
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     207
_refine_ls_number_reflns         1144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .05
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         .491
_refine_ls_shift/esd_mean        .067
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_obs         .045
_reflns_number_observed          1144
_reflns_number_total             1363
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            pa1212.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               2004921