#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/62/2226233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226233
loop_
_publ_author_name
'Zhao, Min Min'
'Shi, Ping Ping'
_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       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (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/[σ²(Fo²)+(0.0659P)²+0.0106P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5601(3) 0.8552(2) 0.63004(14) 0.0133(3) Uani d . 1 . .
C C2 0.7940(3) 0.7067(2) 0.53001(14) 0.0129(3) Uani d . 1 . .
C C3 0.7094(3) 0.6425(2) 0.70349(14) 0.0130(3) Uani d . 1 . .
O O1 1.0855(2) 1.12497(17) 0.75979(9) 0.0166(3) Uani d . 1 . .
O O2 1.1733(2) 1.45744(17) 0.84904(11) 0.0201(3) Uani d . 1 . .
O O3 0.8606(3) 1.2106(2) 0.90661(11) 0.0274(3) Uani d . 1 . .
O O4 1.2993(3) 1.26696(19) 0.95543(11) 0.0244(3) Uani d . 1 . .
O O5 1.3200(3) 0.87257(18) 0.88354(10) 0.0196(3) Uani d D 1 . .
H H5B 1.346(4) 0.9895(10) 0.9193(14) 0.023 Uiso d D 1 . .
H H5A 1.259(4) 0.7975(19) 0.9260(13) 0.023 Uiso d D 1 . .
Cl Cl1 1.10439(7) 1.26476(5) 0.86874(3) 0.01324(13) Uani d . 1 . .
N N1 0.4347(3) 0.9749(2) 0.64603(13) 0.0172(3) Uani d D 1 . .
H H1B 0.357(3) 0.990(3) 0.7040(12) 0.021 Uiso d D 1 . .
H H1A 0.409(4) 1.034(3) 0.5952(13) 0.021 Uiso d D 1 . .
N N2 0.7213(3) 0.5547(2) 0.78757(13) 0.0169(3) Uani d D 1 . .
H H2B 0.657(4) 0.576(3) 0.8500(11) 0.020 Uiso d D 1 . .
H H2A 0.818(3) 0.489(3) 0.7840(16) 0.020 Uiso d D 1 . .
N N3 0.8987(3) 0.6748(2) 0.43553(13) 0.0162(3) Uani d D 1 . .
H H3B 0.975(3) 0.594(2) 0.4283(17) 0.019 Uiso d D 1 . .
H H3A 0.890(4) 0.741(3) 0.3865(13) 0.019 Uiso d D 1 . .
N N4 0.5745(3) 0.7610(2) 0.71408(11) 0.0131(3) Uani d D 1 . .
H H4A 0.500(3) 0.784(3) 0.7707(11) 0.016 Uiso d D 1 . .
N N5 0.8221(3) 0.61161(19) 0.61130(11) 0.0131(3) Uani d . 1 . .
N N6 0.6663(3) 0.8296(2) 0.53570(11) 0.0129(3) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N6 C1 N1 . . 120.73(15) ?
N6 C1 N4 . . 121.88(15) ?
N1 C1 N4 . . 117.39(15) ?
N3 C2 N5 . . 116.85(15) ?
N3 C2 N6 . . 117.06(15) ?
N5 C2 N6 . . 126.09(15) ?
N2 C3 N5 . . 120.63(15) ?
N2 C3 N4 . . 117.70(15) ?
N5 C3 N4 . . 121.65(15) ?
H5B O5 H5A . . 109.5(11) ?
O3 Cl1 O4 . . 110.66(10) ?
O3 Cl1 O2 . . 109.04(8) ?
O4 Cl1 O2 . . 109.67(9) ?
O3 Cl1 O1 . . 109.34(9) ?
O4 Cl1 O1 . . 109.31(9) ?
O2 Cl1 O1 . . 108.79(9) ?
C1 N1 H1B . . 123.3(14) ?
C1 N1 H1A . . 123.2(14) ?
H1B N1 H1A . . 113.2(19) ?
C3 N2 H2B . . 122.9(13) ?
C3 N2 H2A . . 117.4(13) ?
H2B N2 H2A . . 118.9(18) ?
C2 N3 H3B . . 119.0(13) ?
C2 N3 H3A . . 116.9(13) ?
H3B N3 H3A . . 124.0(19) ?
C3 N4 C1 . . 119.41(14) ?
C3 N4 H4A . . 124.6(13) ?
C1 N4 H4A . . 116.0(13) ?
C3 N5 C2 . . 115.48(14) ?
C1 N6 C2 . . 115.45(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N6 . 1.324(2) ?
C1 N1 . 1.325(2) ?
C1 N4 . 1.362(2) ?
C2 N3 . 1.327(2) ?
C2 N5 . 1.356(2) ?
C2 N6 . 1.357(2) ?
C3 N2 . 1.325(2) ?
C3 N5 . 1.329(2) ?
C3 N4 . 1.360(2) ?
O1 Cl1 . 1.4493(16) ?
O2 Cl1 . 1.4446(18) ?
O3 Cl1 . 1.4318(16) ?
O4 Cl1 . 1.4406(16) ?
O5 H5B . 0.845(5) ?
O5 H5A . 0.843(5) ?
N1 H1B . 0.855(5) ?
N1 H1A . 0.860(5) ?
N2 H2B . 0.861(5) ?
N2 H2A . 0.859(5) ?
N3 H3B . 0.854(5) ?
N3 H3A . 0.855(5) ?
N4 H4A . 0.840(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H5B O4 . 0.845(5) 2.160(9) 2.960(3) 157.9(19)
O5 H5B O5 2_877 0.845(5) 2.639(19) 3.081(3) 114.0(15)
O5 H5A O3 2_777 0.843(5) 2.159(11) 2.883(3) 143.8(15)
O5 H5A O2 1_545 0.843(5) 2.384(15) 2.867(3) 117.0(13)
N1 H1B O1 1_455 0.855(5) 2.192(14) 2.890(2) 138.7(17)
N1 H1B O5 1_455 0.855(5) 2.484(15) 3.146(3) 134.8(17)
N1 H1A N6 2_676 0.860(5) 2.138(6) 2.998(3) 177.5(19)
N2 H2B O4 2_777 0.861(5) 2.306(11) 3.086(3) 150.7(19)
N2 H2B O2 1_445 0.861(5) 2.555(18) 3.108(3) 122.9(17)
N2 H2A O2 1_545 0.859(5) 2.203(11) 2.979(3) 150.2(18)
N2 H2A Cl1 1_545 0.859(5) 2.989(9) 3.792(3) 156.6(16)
N3 H3B N5 2_766 0.854(5) 2.234(6) 3.084(3) 173.3(18)
N3 H3A O1 2_776 0.855(5) 2.189(7) 3.029(3) 167.5(18)
N4 H4A O5 1_455 0.840(5) 1.895(7) 2.723(2) 168.3(18)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656094
2 PubChem 139078977
