4-Methoxyanilinium tetrafluoroborate–dibenzo-18-crown-6 (1/1)
Fu, Xue-qun; Yang, Yong-le; Ye, Qiong; Acta Crystallographica Section C 66 (2010) o433–o435; doi:10.1107/S0108270110027630

data_2017767
_publ_section_title
;
 4-Methoxyanilinium tetrafluoroborate--dibenzo-18-crown-6 (1/1)
;
_journal_coeditor_code           SQ3254
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o433
_journal_page_last               o435
_journal_paper_doi               10.1107/S0108270110027630
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H10 N O + , B F4 - , C20 H24 O6'
_chemical_formula_moiety         'C7 H10 N O + , B F4 - , C20 H24 O6'
_chemical_formula_sum            'C27 H34 B F4 N O7'
_chemical_formula_weight         571.36
_chemical_name_systematic
;
4-methoxyanilinium tetrafluoroborate--2,5,8,15,18,21-
hexaoxatricyclo[20.4.0.0^9,14^]hexacosa-1(26),9,11,13,22,24-hexaene (1/1)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.863(4)
_cell_length_b                   16.408(7)
_cell_length_c                   18.806(8)
_cell_measurement_reflns_used    7516
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      2.1660
_cell_volume                     2735(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30293
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.9752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                3278
_reflns_number_total             3521
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3254.cif
_cod_data_source_block           I
_cod_database_code               2017767
_cod_database_fobs_code          2017767