2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate
Narimani, Leila; Yamin, Bohari M.; Acta Crystallographica Section E 68 (2012) o1475–; doi:10.1107/S1600536812016637

data_2234878
_publ_section_title
;
 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate
;
_journal_coeditor_code           ZQ2157
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1475
_journal_paper_doi               10.1107/S1600536812016637
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H8 N5 +, C2 H O4 -'
_chemical_formula_moiety         'C4 H8 N5 +, C2 H O4 -'
_chemical_formula_sum            'C6 H9 N5 O4'
_chemical_formula_weight         215.18
_chemical_melting_point_gt       492.2
_chemical_melting_point_lt       492.5
_chemical_name_systematic
;
2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.846(4)
_cell_angle_beta                 75.882(4)
_cell_angle_gamma                75.954(4)
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_cell_length_b                   7.9828(17)
_cell_length_c                   10.857(2)
_cell_measurement_reflns_used    1963
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      1.9
_cell_volume                     450.91(16)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5551
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_diffrn_reflns_theta_max         27.0
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_exptl_absorpt_coefficient_mu    0.134
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_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1959
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+0.0976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                1708
_reflns_number_total             1959
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2157.cif
_cod_data_source_block           I
_cod_original_cell_volume        450.92(17)
_cod_database_code               2234878
_cod_database_fobs_code          2234878