2-Sulfoethylammonium hexafluoridoantimonate
Hopfinger, Mathias; Lux, Karin; Schubert, Felix; Kornath, Andreas; Acta Crystallographica Section C 67 (2011) m400–m402; doi:10.1107/S0108270111047548

data_2018328
_publ_section_title
;
 2-Sulfoethylammonium hexafluoridoantimonate
;
_journal_coeditor_code           OV3009
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m400
_journal_page_last               m402
_journal_paper_doi               10.1107/S0108270111047548
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C2 H8 N O3 S) [Sb F6]'
_chemical_formula_moiety         'C2 H8 N O3 S +, F6 Sb -'
_chemical_formula_sum            'C2 H8 F6 N O3 S Sb'
_chemical_formula_weight         361.90
_chemical_name_systematic
;
2-Sulfoethylammonium hexafluoridoantimonate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9037(4)
_cell_length_b                   11.5575(4)
_cell_length_c                   16.7270(6)
_cell_measurement_reflns_used    5615
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.7082
_cell_measurement_theta_min      4.1829
_cell_volume                     1914.61(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material
;
PLATON (Spek, 2009), publCIF (Westrip, 2010) and WinGX
(Farrugia, 1999), and
with atomic masses from Coplen (1996)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008), with atomic masses from Coplen
(1996)
;
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9108
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    3.178
_exptl_absorpt_correction_T_max  0.7016
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                1543
_reflns_number_total             1870
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3009.cif
_cod_data_source_block           I
_cod_database_code               2018328
_cod_database_fobs_code          2018328