Creation of a ternary complex between a crown ether, 4-aminobenzoic acid and 3,5-dinitrobenzoic acid
Boardman, Nicole D.; Munshi, Tasnim; Scowen, Ian J.; Seaton, Colin C.; Acta Crystallographica Section B 70 (2014) 132–140; doi:10.1107/S2052520613026036

data_2105760
_publ_section_title
;
 Creation of a ternary complex between a crown ether, 4-aminobenzoic acid
 and 3,5-dinitrobenzoic acid
;
_journal_coeditor_code           BI5005
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              132
_journal_page_last               140
_journal_paper_doi               10.1107/S2052520613026036
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C12 H24 O6, 2(C7 H7 N O2)'
_chemical_formula_sum            'C26 H38 N2 O10'
_chemical_formula_weight         538.58
_chemical_name_systematic
;
 18-crown-6/bis(4-aminobenzoic acid)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.321(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.3947(3)
_cell_length_b                   17.5546(5)
_cell_length_c                   47.2700(14)
_cell_measurement_reflns_used    9698
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.28
_cell_volume                     8623.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2005) and Mercury (Macrae et al., 2006)
;
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            132140
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.126
_diffrn_reflns_theta_min         1.724
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.53
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         16030
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0732
_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^)+(0.0614P)^2^+16.5586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                10452
_reflns_number_total             16030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bi5005sup1.cif
_cod_data_source_block           1
_cod_database_code               2105760
_cod_database_fobs_code          2105760
_shelxl_version_number           .2013