Melaminium 2,4,6-trihydroxybenzoate dihydrate
Prior, Timothy J; Goch, Osman; Kift, Rebecca L; Acta Crystallographica Section E 65 (2009) o2133–; doi:10.1107/S1600536809031055

data_2223250
_publ_section_title
;
 Melaminium 2,4,6-trihydroxybenzoate dihydrate
;
_journal_coeditor_code           ZL2230
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2133
_journal_paper_doi               10.1107/S1600536809031055
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C3 H7 N6 +, C7 H5 O5 -, 2H2 O'
_chemical_formula_moiety         'C3 H7 N6 +, C7 H5 O5 -, 2(H2 O)'
_chemical_formula_sum            'C10 H16 N6 O7'
_chemical_formula_weight         332.29
_chemical_name_systematic
;
Melaminium 2,4,6-trihydroxybenzoate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.247(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9914(6)
_cell_length_b                   11.7105(14)
_cell_length_c                   17.1784(14)
_cell_measurement_reflns_used    10461
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.7
_cell_measurement_theta_min      2.95
_cell_volume                     1404.2(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17706
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         34.81
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6005
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0793P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                3332
_reflns_number_total             6005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2230.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223250
_cod_database_fobs_code          2223250