2,4-Diamino-6-methyl-1,3,5-triazin-1-ium trifluoroacetate
Genivaldo Júlio Perpétuo; Jan Janczak; Acta Crystallographica Section C 63 (2007) o271–o273; doi:10.1107/S0108270107010165

data_2015939
_publ_section_title
;
 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium trifluoroacetate
;
_journal_coeditor_code           FA3075
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o271
_journal_page_last               o273
_journal_paper_doi               10.1107/S0108270107010165
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H8 N5 +, C2 F3 O2 -'
_chemical_formula_moiety         'C4 H8 N5 +, C2 F3 O2 -'
_chemical_formula_sum            'C6 H8 F3 N5 O2'
_chemical_formula_weight         239.17
_chemical_name_systematic
;
2,4-Diamino-6-methyl-1,3,5-triazin-1-ium trifluoroacetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.384(2)
_cell_length_b                   8.1870(10)
_cell_length_c                   13.013(3)
_cell_measurement_reflns_used    1182
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      3.01
_cell_volume                     1027.5(4)
_computing_cell_refinement
;
KM-4 CCD Software
;
_computing_data_collection
;
KM-4 CCD Software (Kuma, 2004)
;
_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, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area-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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12223
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method    flotation
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.245
_refine_ls_extinction_coef       0.023(4)
_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   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0849P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                1548
_reflns_number_total             2563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3075.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015939
_cod_database_fobs_code          2015939