1-Butylquinine tetrafluoroborate
Eltaief, Sana; Retailleau, Pascal; Straver, Leo; Ben Hassine, Béchir; Acta Crystallographica Section E 66 (2010) o281–; doi:10.1107/S1600536809054907

data_2224887
_publ_section_title
;
 1-Butylquinine tetrafluoroborate
;
_journal_coeditor_code           BX2256
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o281
_journal_paper_doi               10.1107/S1600536809054907
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H33 N2 O2 +, B F4 -'
_chemical_formula_moiety         'C24 H33 N2 O2 +, B F4 -'
_chemical_formula_sum            'C24 H33 B F4 N2 O2'
_chemical_formula_weight         468.33
_chemical_melting_point          198
_chemical_name_common
;
1-Butylquinine tetrafluoroborate
;
_chemical_name_systematic
;
(2<i>S</i>,4<i>S</i>,8<i>R</i>)-1-butyl-2-[(<i>R</i>)-(hydroxy)(6-
methoxyquinolin-4-yl)methyl]-8-vinylquinuclidin-1-ium tetrafluoroborate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2009.1-RC2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.041(8)
_cell_length_b                   12.597(12)
_cell_length_c                   22.91(2)
_cell_measurement_reflns_used    312
_cell_measurement_temperature    120.(2)
_cell_measurement_theta_max      23.4621
_cell_measurement_theta_min      2.3875
_cell_volume                     2321(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Bruno <i>et al.</i>,  2004)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and CrystalBuilder (Welter, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa-APEX DUO'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25415
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.8848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .362
_refine_diff_density_min         -.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0531P)^2^+2.3840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                2957
_reflns_number_total             3968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2256.cif
_cod_data_source_block           I
_cod_original_cell_volume        2321.(4)
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               2224887