Two crystals of doubly protonated melaminium salts: melaminium bis(trifluoroacetate) trihydrate and melaminium bis(trichloroacetate) dihydrate
Genivaldo Júlio Perpétuo; Jan Janczak; Acta Crystallographica Section C 62 (2006) o372–o375; doi:10.1107/S0108270106015873

data_2015413
_publ_section_title
;
 Two crystals of doubly protonated melaminium salts: melaminium
 bis(trifluoroacetate) trihydrate and melaminium bis(trichloroacetate)
 dihydrate
;
_journal_coeditor_code           FA3013
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o372
_journal_page_last               o375
_journal_paper_doi               10.1107/S0108270106015873
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C3 H8 N6 2+, 2C2 F3 O2 -, 3H2 O'
_chemical_formula_moiety         'C3 H8 N6 2+, 2C2 F3 O2 -, 3H2 O'
_chemical_formula_sum            'C7 H14 F6 N6 O7'
_chemical_formula_weight         408.24
_chemical_name_systematic
;
2,4,6-triamino-1,3,5-triazin-1,3-dium
bis(trifluoroacetate) trihydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 90.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.442(3)
_cell_length_b                   8.3330(17)
_cell_length_c                   7.6600(15)
_cell_measurement_reflns_used    1101
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.94
_cell_volume                     794.2(3)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Kuma, 2002)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 33.133
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'KUMA KM-4 diffractometer with CCD detector'
_diffrn_measurement_method       '\w scan'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9531
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed (SHELXTL; Sheldrick, 1990b)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      1.70
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.199
_refine_ls_extinction_coef       0.015(3)
_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   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                1101
_reflns_number_total             2076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3013.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2015413
_cod_database_fobs_code          2015413