2-Amino-4,6-dimethoxypyrimidin-1-ium 1-methyl-5-sulfamoyl-1<i>H</i>-pyrazole-4-carboxylate
Liu, Y.-F; Xia, H.-T; Li, S.-A; Acta Crystallographica Section E 62 (2006) o4623–o4625; doi:10.1107/S1600536806038037

data_2210482
_publ_section_title
;
 2-Amino-4,6-dimethoxypyrimidin-1-ium
 1-methyl-5-sulfamoyl-1<i>H</i>-pyrazole-4-carboxylate
;
_journal_coeditor_code           AT2116
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4623
_journal_page_last               o4625
_journal_paper_doi               10.1107/S1600536806038037
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H10 N3 O2 +, C5 H6 N3 O4 S -'
_chemical_formula_moiety         'C6 H10 N3 O2 +, C5 H6 N3 O4 S -'
_chemical_formula_sum            'C11 H16 N6 O6 S'
_chemical_formula_weight         360.36
_chemical_name_systematic
;
2-Amino-4,6-dimethoxypyrimidin-1-ium
1-methyl-5-sulfamoyl-1<i>H</i>-pyrazole-4-carboxylate
;
_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                 104.411(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.843(10)
_cell_length_b                   10.484(5)
_cell_length_c                   13.921(6)
_cell_measurement_reflns_used    1235
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.649
_cell_measurement_theta_min      2.492
_cell_volume                     3229(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8217
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.9048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0793P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                1467
_reflns_number_total             2845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2116.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210482
_cod_database_fobs_code          2210482