Melaminium nitrate–melamine–water (1/1/1)
Adam, Farook; Lin, Sek Kei; Hello, Kasim Mohammed; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o3033–o3034; doi:10.1107/S1600536810043941

data_2227807
_publ_section_title
;
 Melaminium nitrate--melamine--water (1/1/1)
;
_journal_coeditor_code           LH5157
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3033
_journal_page_last               o3034
_journal_paper_doi               10.1107/S1600536810043941
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C3 H7 N6 + , N O3 - , C3 H6 N6, H2 O'
_chemical_formula_moiety         'C3 H7 N6 +, N O3 -, C3 H6 N6, H2 O'
_chemical_formula_sum            'C6 H15 N13 O4'
_chemical_formula_weight         333.31
_chemical_name_common
;
Melaminium nitrate--melamine--water (1/1/1)
;
_chemical_name_systematic
;
2,4,6-triamino-1,3,5-triazin-1-ium nitrate--1,3,5-triazine-2,4,6-triamine--
water (1/1/1)
;
_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           SHELXL97
_cell_angle_alpha                96.1820(10)
_cell_angle_beta                 90.8540(10)
_cell_angle_gamma                99.8280(10)
_cell_formula_units_Z            4
_cell_length_a                   7.77590(10)
_cell_length_b                   9.00350(10)
_cell_length_c                   19.4573(3)
_cell_measurement_reflns_used    3833
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.31
_cell_volume                     1333.64(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22196
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0469
_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
'calc w = 1/[\s^2^(Fo^2^)+(0.0625P)^2^+0.2158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3689
_reflns_number_total             5160
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5157.cif
_cod_data_source_block           I
_cod_database_code               2227807
_cod_database_fobs_code          2227807