(3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-2-[(<i>R</i>)-1-phenylethyl]-3,4-dihydroisoquinolin-2-ium tetrafluoridoborate
Ben Ali, Karim; Retailleau, Pascal; Acta Crystallographica Section E 70 (2014) o255–; doi:10.1107/S160053681400230X

data_2239469
_publ_section_title
;
 (3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-2-[(<i>R</i>)-1-phenylethyl]-3,4-dihydroisoquinolin-2-ium
 tetrafluoridoborate
;
_journal_coeditor_code           LD2119
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o255
_journal_paper_doi               10.1107/S160053681400230X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C24 H24 N +, B F4 -'
_chemical_formula_moiety         'C24 H24 N +, B F4 -'
_chemical_formula_sum            'C24 H24 B F4 N'
_chemical_formula_weight         413.25
_chemical_name_systematic
'(3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-2-[(<i>R</i>)-1-phenylethyl]-3,4-dihydroisoquinolin-2-ium tetrafluoridoborate'
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.367(4)
_cell_length_b                   9.367(4)
_cell_length_c                   49.137(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      7.9
_cell_volume                     4311(3)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        '<i>NONIUS</i> (Riche, 1989)'
_computing_molecular_graphics
;
ORTEP (Johnson, 1965), PLATON (Spek, 2009) and Mercury (Macrae
<i>et al.</i>, 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10992
_diffrn_reflns_theta_full        66.95
_diffrn_reflns_theta_max         66.95
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         .300
_refine_diff_density_min         -.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+0.3684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.2149
_reflns_number_gt                1192
_reflns_number_total             2353
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2119sup1.cf
_cod_data_source_block           I
_cod_database_code               2239469
_cod_database_fobs_code          2239469