An orthorhombic polymorph of melaminium chloride hemihydrate
Athikomrattanakul, Umporn; Promptmas, Chamras; Katterle, Martin; Schilde, Uwe; Acta Crystallographica Section E 63 (2007) o2154–o2156; doi:10.1107/S1600536807014791

data_2213156
_publ_section_title
;
 An orthorhombic polymorph of melaminium chloride hemihydrate
;
_journal_coeditor_code           BT2307
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2154
_journal_page_last               o2156
_journal_paper_doi               10.1107/S1600536807014791
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C3 H7 N6 +, Cl -, 0.5H2 O'
_chemical_formula_moiety         'C3 H7 N6 +, Cl -, 0.5H2 O'
_chemical_formula_sum            'C3 H8 Cl N6 O0.5'
_chemical_formula_weight         171.60
_chemical_name_systematic
;
2,4,6-triamino-1,3,5-triazin-1-ium chloride hemihydrate
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.827(3)
_cell_length_b                   12.300(2)
_cell_length_c                   6.9898(14)
_cell_measurement_reflns_used    12019
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      58.78
_cell_measurement_theta_min      4.11
_cell_volume                     1446.7(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2004)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2004)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  'SHELXL97  and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      210
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8913
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.209
_refine_ls_abs_structure_details 'Flack (1983), with 595 Friedel pairs'
_refine_ls_abs_structure_Flack   0.11(8)
_refine_ls_extinction_coef       0.0050(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1317
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.2877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                1186
_reflns_number_total             1317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2307.cif
_cod_data_source_block           I
_cod_original_cell_volume        1446.6(5)
_cod_original_formula_sum        'C3 H8 Cl1 N6 O0.5'
_cod_database_code               2213156
_cod_database_fobs_code          2213156