Bis(melaminium) sulfate dihydrate
Janczak, Jan; Perpétuo, Genivaldo Julio; Acta Crystallographica Section C 57 (2001) 1431–1433; doi:10.1107/S0108270101016031

data_2012393
_publ_section_title
;
 Bis(melaminium) sulfate dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1431
_journal_page_last               1433
_journal_paper_doi               10.1107/S0108270101016031
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '2C3 N6 H7 1+, O4 S 2-, 2H2 O'
_chemical_formula_sum            'C6 H18 N12 O6 S'
_chemical_formula_weight         386.38
_chemical_melting_point          dehydratated
_chemical_name_common
;
melaminium sulfate dihydrate
;
_chemical_name_systematic
;
Bis(2,4,6-triamino-1,3,5-triazine-1-ium) sulfate 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.28(3)
_cell_angle_beta                 92.16(3)
_cell_angle_gamma                103.81(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4460(10)
_cell_length_b                   10.457(2)
_cell_length_c                   12.363(2)
_cell_measurement_reflns_used    1890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     780.1(3)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Kuma, 1999)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full .956
_diffrn_measured_fraction_theta_max .956
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0156
_diffrn_reflns_av_sigmaI/netI    .0748
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7091
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    .267
_exptl_absorpt_correction_T_max  .9411
_exptl_absorpt_correction_T_min  .9194
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      1.64
_exptl_crystal_density_method
'flotation in a mixture of chloroform/bromoform'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             404
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .23
_refine_diff_density_max         .260
_refine_diff_density_min         -.419
_refine_ls_extinction_coef       .0149(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .994
_refine_ls_R_factor_all          .1037
_refine_ls_R_factor_gt           .0337
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.006P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0314
_refine_ls_wR_factor_ref         .0384
_reflns_number_gt                1890
_reflns_number_total             3659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1499.cif
_cod_data_source_block           I
_cod_original_cell_volume        780.1(2)
_cod_database_code               2012393
_cod_database_fobs_code          2012393