(±)-Bis(1-carboxy-2-phenylethanaminium) hexafluorosilicate(VI)
Belhouas, Ratiba; Bouacida, Sofiane; Boudaren, Chaouki; Daran, Jean-Claude; Roisnel, Thierry; Acta Crystallographica Section E 68 (2012) o1791–o1792; doi:10.1107/S1600536812021587

data_2234979
_publ_section_title
;
 (+-)-Bis(1-carboxy-2-phenylethanaminium) hexafluorosilicate(VI)
;
_journal_coeditor_code           EZ2295
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1791
_journal_page_last               o1792
_journal_paper_doi               10.1107/S1600536812021587
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C9 H12 N O2 +, Si F6 2-'
_chemical_formula_moiety         '2(C9 H12 N O2 +), F6 Si 2-'
_chemical_formula_structural     '2(C5 H12 N O2), Si F6 '
_chemical_formula_sum            'C18 H24 F6 N2 O4 Si'
_chemical_formula_weight         474.48
_chemical_name_common            'Bis phenylalaninium hexafluorosilicate(VI)'
_chemical_name_systematic
;
(+-)-Bis(1-carboxy-2-phenylethanaminium) hexafluorosilicate(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.59(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.183(2)
_cell_length_b                   5.7531(10)
_cell_length_c                   17.000(4)
_cell_measurement_reflns_used    4769
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      4.99
_cell_volume                     1053.5(4)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2003)'
_computing_data_collection       'COLLECT (Otwinowski & Minor, 1997)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2412
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         4.99
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0329P)^2^+0.2833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                1917
_reflns_number_total             2412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2295.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234979
_cod_database_fobs_code          2234979