Benzylammonium tetrafluoroborate 18-crown-6 clathrate
Zhao, Min Min; Acta Crystallographica Section E 66 (2010) o1618–; doi:10.1107/S1600536810021392

data_2226529
_publ_section_title
;
 Benzylammonium tetrafluoroborate 18-crown-6 clathrate
;
_journal_coeditor_code           IM2207
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1618
_journal_paper_doi               10.1107/S1600536810021392
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H10 N +, B F4 -, C12 H24 O6'
_chemical_formula_moiety         'C7 H10 N +, B F4 -, C12 H24 O6'
_chemical_formula_sum            'C19 H34 B F4 N O6'
_chemical_formula_weight         459.28
_chemical_name_common
;
Benzylammonium tetrafluoroborate 18-crown-6 clathrate
;
_chemical_name_systematic
;
Benzylammonium tetrafluoroborate 1,4,7,10,13,16-hexaoxacyclooctadecane
solvate
;
_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                76.418(16)
_cell_angle_beta                 86.244(17)
_cell_angle_gamma                78.274(15)
_cell_formula_units_Z            2
_cell_length_a                   9.281(6)
_cell_length_b                   10.673(6)
_cell_length_c                   11.863(7)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      2.8802
_cell_volume                     1118.2(12)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>PRPKAPPA</i> (Ferguson, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12286
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0454P)^2^+0.2316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                4153
_reflns_number_total             5057
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2207.cif
_cod_data_source_block           I
_cod_database_code               2226529
_cod_database_fobs_code          2226529