Bis[<i>N</i>-(2-hydroxybenzyl)adamantan-1-aminium] fluoride tetrafluoroborate monohydrate
Wang, Ying-Chun; Acta Crystallographica Section E 68 (2012) o389–; doi:10.1107/S1600536812000694

data_2233693
_publ_section_title
;
 Bis[<i>N</i>-(2-hydroxybenzyl)adamantan-1-aminium] fluoride
 tetrafluoroborate monohydrate
;
_journal_coeditor_code           XU5436
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o389
_journal_paper_doi               10.1107/S1600536812000694
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C17 H24 N O +, B F4 -, F -, H2 O'
_chemical_formula_moiety         '2(C17 H24 N O +), B F4 -, F -, H2 O'
_chemical_formula_sum            'C34 H50 B F5 N2 O3'
_chemical_formula_weight         640.57
_chemical_name_systematic
;
Bis[<i>N</i>-(2-hydroxybenzyl)adamantan-1-aminium] fluoride tetrafluoroborate
monohydrate
;
_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                104.28(3)
_cell_angle_beta                 103.20(3)
_cell_angle_gamma                94.54(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4546(19)
_cell_length_b                   12.532(3)
_cell_length_c                   15.394(3)
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     1703.1(7)
_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>SHELXTL</i> (Sheldrick, 2008)'
_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 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'CCD profile fitting'
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5987
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0738
_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^)+(0.0941P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                2943
_reflns_number_total             5987
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5436.cif
_cod_data_source_block           I
_cod_original_cell_volume        1703.1(6)
_cod_database_code               2233693
_cod_database_fobs_code          2233693