Melaminium chloride hemihydrate
Jan Janczak; Genivaldo Julio Perpétuo; Acta Crystallographica Section C 57 (2001) 1120–1122; doi:10.1107/S0108270101011283

data_2012218
_publ_section_title
;
 Melaminium chloride hemihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1120
_journal_page_last               1122
_journal_paper_doi               10.1107/S0108270101011283
_journal_volume                  57
_journal_year                    2001
_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_melting_point          dehydratated
_chemical_name_common
;
melaminium chloride hemihydrate
;
_chemical_name_systematic
;
2,4,6-triamino-1,3,5-triazine-1-ium chloride hemihydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.441(2)
_cell_length_b                   17.667(4)
_cell_length_c                   7.1370(10)
_cell_measurement_reflns_used    1143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     1421.8(6)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Kuma, 1999)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full .947
_diffrn_measured_fraction_theta_max .947
_diffrn_measurement_device_type
;
Kuma KM-4 with two-dimensional CCD area-detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0122
_diffrn_reflns_av_sigmaI/netI    .0354
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6439
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    .479
_exptl_absorpt_correction_T_max  .9273
_exptl_absorpt_correction_T_min  .8579
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      1.60
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             712
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .16
_refine_diff_density_max         .383
_refine_diff_density_min         -.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          .0579
_refine_ls_R_factor_gt           .0289
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0227P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0540
_reflns_number_gt                1143
_reflns_number_total             1870
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1530.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-06-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1421.8(4)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C6 H16 Cl2 N12 O'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     343.21
_cod_database_code               2012218
_cod_database_fobs_code          2012218