2,4-Diamino-6-methyl-1,3,5-triazin-1-ium chloride
Qian, Hui-Fen; Huang, Wei; Acta Crystallographica Section E 66 (2010) o759–; doi:10.1107/S1600536810007907

data_2225611
_publ_section_title
;
 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium chloride
;
_journal_coeditor_code           NK2023
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o759
_journal_paper_doi               10.1107/S1600536810007907
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C4 H8 N5 +, Cl -'
_chemical_formula_moiety         'C4 H8 N5 +, Cl -'
_chemical_formula_sum            'C4 H8 Cl N5'
_chemical_formula_weight         161.60
_chemical_name_systematic
;
2,4-Diamino-6-methyl-1,3,5-triazin-1-ium chloride
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.551(3)
_cell_angle_beta                 75.779(2)
_cell_angle_gamma                71.027(2)
_cell_formula_units_Z            2
_cell_length_a                   5.6449(11)
_cell_length_b                   7.8723(15)
_cell_length_c                   9.3476(17)
_cell_measurement_reflns_used    890
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.971
_cell_measurement_theta_min      2.414
_cell_volume                     354.61(12)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1871
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_correction_T_min  0.9291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1303
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0566P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                1042
_reflns_number_total             1303
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2023.cif
_cod_data_source_block           I
_cod_database_code               2225611
_cod_database_fobs_code          2225611