Melaminium perchlorate monohydrate
Zhao, Min Min; Shi, Ping Ping; Acta Crystallographica Section E 66 (2010) o1463–; doi:10.1107/S160053681001857X

data_2226233
_publ_section_title
;
 Melaminium perchlorate monohydrate
;
_journal_coeditor_code           NG2764
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1463
_journal_paper_doi               10.1107/S160053681001857X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C3 H7 N6 +, Cl O4 -, H2 O1'
_chemical_formula_moiety         'C3 H7 N6 +, Cl O4 -, H2 O1'
_chemical_formula_sum            'C3 H9 Cl N6 O5'
_chemical_formula_weight         244.61
_chemical_name_common
;
Melaminium perchlorate monohydrate
;
_chemical_name_systematic
;
2,4,6-triamino-1,3,5-triazin-1-ium perchlorate monohydrate
;
_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                102.72(4)
_cell_angle_beta                 94.58(3)
_cell_angle_gamma                110.78(2)
_cell_formula_units_Z            2
_cell_length_a                   5.654(4)
_cell_length_b                   7.553(7)
_cell_length_c                   11.893(10)
_cell_measurement_reflns_used    1388
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5631
_cell_measurement_theta_min      2.9932
_cell_volume                     456.2(7)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>PRPKAPPA</i> (Ferguson, 1999)'
_computing_structure_refinement  '<i>SHELXS97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4902
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          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^)+(0.0659P)^2^+0.0106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                1719
_reflns_number_total             2051
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2764.cif
_cod_data_source_block           I
_cod_original_cell_volume        456.1(7)
_cod_database_code               2226233
_cod_database_fobs_code          2226233