4-Amino-2-methylquinolinium hydrogensulfate dihydrate
Amini, Mostafa M.; Mohammadnezhad Sh.,Gholamhossein; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) o203–o203; doi:10.1107/S1600536807063982

data_2217237
_publ_section_title
;
 4-Amino-2-methylquinolinium hydrogensulfate dihydrate
;
_journal_coeditor_code           OM2193
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o203
_journal_page_last               o203
_journal_paper_doi               10.1107/S1600536807063982
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H11 N2 +, H S O4 -, 2H2 O'
_chemical_formula_moiety         'C10 H11 N2 +, H O4 S -, 2(H2 O)'
_chemical_formula_sum            'C10 H16 N2 O6 S'
_chemical_formula_weight         292.32
_chemical_name_systematic
;
4-Amino-2-methylquinolinium hydrogensulfate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                68.283(6)
_cell_angle_beta                 76.355(7)
_cell_angle_gamma                67.949(6)
_cell_formula_units_Z            4
_cell_length_a                   10.1585(9)
_cell_length_b                   11.2131(9)
_cell_length_c                   13.3545(11)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      1.65
_cell_volume                     1301.5(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-RED32 (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16357
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.991
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+1.1102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                5729
_reflns_number_total             7008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2193.cif
_cod_data_source_block           I
_cod_original_cell_volume        1301.51(19)
_cod_original_formula_sum        'C10 H16 N2 O6 S1'
_cod_database_code               2217237
_cod_database_fobs_code          2217237