2,4-Diamino-6-methyl-1,3,5-triazin-1-ium tetrafluoroborate
Gomathi, Sundaramoorthy; Muthiah, Packianathan Thomas; Acta Crystallographica Section E 67 (2011) o2762–; doi:10.1107/S1600536811038797

data_2232050
_publ_section_title
;
 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium tetrafluoroborate
;
_journal_coeditor_code           RZ2638
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2762
_journal_paper_doi               10.1107/S1600536811038797
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C4 H8 N5 + , B F4 -'
_chemical_formula_moiety         'C4 H8 N5, B F4'
_chemical_formula_sum            'C4 H8 B F4 N5'
_chemical_formula_weight         212.96
_chemical_name_systematic
;
2,4-diamino-6-methyl-1,3,5-triazin-1-ium tetrafluoroborate
;
_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                63.931(2)
_cell_angle_beta                 83.209(3)
_cell_angle_gamma                85.057(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9982(3)
_cell_length_b                   8.2887(4)
_cell_length_c                   8.5353(4)
_cell_measurement_reflns_used    2196
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.7
_cell_volume                     441.28(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8850
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0656
_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^)+(0.1041P)^2^+0.2340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                1842
_reflns_number_total             2196
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2638.cif
_cod_data_source_block           I
_cod_original_cell_volume        441.29(4)
_cod_database_code               2232050
_cod_database_fobs_code          2232050