Bis(3-methylanilinium) sulfate
Rademeyer, M.; Acta Crystallographica Section E 67 (2011) o3172–; doi:10.1107/S1600536811045624

data_2232586
_publ_section_title
;
 Bis(3-methylanilinium) sulfate
;
_journal_coeditor_code           BT5698
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3172
_journal_paper_doi               10.1107/S1600536811045624
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C7 H10 N +, S O4 2-'
_chemical_formula_moiety         '2(C7 H10 N +), O4 S 2-'
_chemical_formula_sum            'C14 H20 N2 O4 S'
_chemical_formula_weight         312.23
_chemical_name_systematic
;
Bis(3-methylanilinium) sulfate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.819(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2168(8)
_cell_length_b                   15.0298(7)
_cell_length_c                   6.1283(3)
_cell_measurement_reflns_used    3393
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0458
_cell_measurement_theta_min      3.5839
_cell_volume                     1482.25(13)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'PLATON (Spek, 2009) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Oxford Xcalibur2'
_diffrn_measurement_method       '\w-2\q scans'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7603
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.12
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                1615
_reflns_number_total             2404
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt5698.cif
_cod_data_source_block           I
_cod_original_cell_volume        1482.25(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232586
_cod_database_fobs_code          2232586