Bis(melaminium) succinate succinic acid monosolvate dihydrate
Froschauer, Barbara; Weil, Matthias; Acta Crystallographica Section E 68 (2012) o2555–; doi:10.1107/S1600536812033387

data_2235775
_publ_section_title
;
 Bis(melaminium) succinate succinic acid monosolvate dihydrate
;
_journal_coeditor_code           CV5324
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2555
_journal_paper_doi               10.1107/S1600536812033387
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C3 H7 N6 +, C4 H4 O4 2-, C4 H6 O4, 2H2 O'
_chemical_formula_moiety         '2(C3 H7 N6 +), C4 H4 O4 2-, C4 H6 O4, 2(H2 O)'
_chemical_formula_sum            'C14 H28 N12 O10'
_chemical_formula_weight         524.48
_chemical_name_common
;
Bis(melaminium) succinate succinic acid monosolvate dihydrate
;
_chemical_name_systematic
;
Bis(2,4,6-triamino-1,3,5-triazin-1-ium) succinate succinic acid monosolvate
dihydrate
;
_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                88.013(2)
_cell_angle_beta                 84.647(2)
_cell_angle_gamma                88.093(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1193(7)
_cell_length_b                   8.1650(8)
_cell_length_c                   9.5595(9)
_cell_measurement_reflns_used    1570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.775
_cell_measurement_theta_min      2.499
_cell_volume                     552.68(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics
'Mercury (Macrae <i>et al.</i>, 2006) and ATOMS (Dowty, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5533
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.257
_refine_ls_extinction_coef       0.010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0791P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                1545
_reflns_number_total             2719
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5324.cif
_cod_data_source_block           I
_cod_database_code               2235775
_cod_database_fobs_code          2235775