Melaminium acetate acetic acid solvate monohydrate
Perpétuo, Genivaldo Julio; Janczak, Jan; Acta Crystallographica Section C 58 (2002) o112–o114; doi:10.1107/S0108270101021631

data_2012497
_publ_section_title
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 Melaminium acetate acetic acid solvate monohydrate
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o112
_journal_page_last               o114
_journal_paper_doi               10.1107/S0108270101021631
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C3 H7 N6 + , C2 H3 O2 - , H2 O , C2 H4 O2'
_chemical_formula_moiety         'C3 H7 N6 + , C2 H3 O2 - , H2 O , C2 H4 O2'
_chemical_formula_sum            'C7 H16 N6 O5'
_chemical_formula_weight         264.26
_chemical_melting_point          decomposition
_chemical_name_common
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melaminium acetate hydrate acetic acid solvate
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_chemical_name_systematic
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2,4,6-triamino-1,3,5-triazine-1-ium acetate monohydrate acetic acid solvate
;
_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
_cell_angle_alpha                92.31(3)
_cell_angle_beta                 95.87(3)
_cell_angle_gamma                103.36(3)
_cell_formula_units_Z            4
_cell_length_a                   6.8590(10)
_cell_length_b                   12.427(2)
_cell_length_c                   15.307(3)
_cell_measurement_reflns_used    69
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     1260.0(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w/2\q
_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  .017
_diffrn_reflns_av_sigmaI/netI    .056
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7979
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        .8
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .118
_exptl_absorpt_correction_T_max  .983
_exptl_absorpt_correction_T_min  .962
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      1.39
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             560
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .15
_refine_diff_density_max         .15
_refine_diff_density_min         -.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4252
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          .094
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0120P)^2^+0.0133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .045
_refine_ls_wR_factor_ref         .057
_reflns_number_gt                2141
_reflns_number_total             4252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1181.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2012497
_cod_database_fobs_code          2012497