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_2015414
_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 Cl3 O2 -, 2H2 O'
_chemical_formula_moiety         'C3 H8 N6 2+, 2C2 Cl3 O2 -, 2H2 O'
_chemical_formula_sum            'C7 H12 Cl6 N6 O6'
_chemical_formula_weight         488.93
_chemical_name_systematic
;
2,4,6-triamino-1,3,5-triazin-1,3-dium bis(trichloroacetate) dihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 100.220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.865(3)
_cell_length_b                   8.465(2)
_cell_length_c                   6.1170(10)
_cell_measurement_reflns_used    1456
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      3.38
_cell_volume                     910.4(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6412
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.8142
_exptl_absorpt_correction_T_min  0.7427
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed, SHELXTL (Sheldrick, 1990b)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      1.78
_exptl_crystal_density_method    flotation
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.664
_refine_ls_abs_structure_details 'Flack, 1983, 997 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(8)
_refine_ls_extinction_coef       0.0089(10)
_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   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2229
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+1.7329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                2109
_reflns_number_total             2229
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3013.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2015414