Bis(propane-1,3-diaminium) benzene-1,2,4,5-tetracarboxylate dihydrate
Aghabozorg, Hossein; Ghadermazi, Mohammad; Sheshmani, Shabnam; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 63 (2007) o2985–o2986; doi:10.1107/S1600536807023999

data_2213732
_publ_section_title
;
 Bis(propane-1,3-diaminium) benzene-1,2,4,5-tetracarboxylate dihydrate
;
_journal_coeditor_code           CS2033
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2985
_journal_page_last               o2986
_journal_paper_doi               10.1107/S1600536807023999
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C3 H12 N2 2+ , C10 H2 O8 4- , 2H2 O'
_chemical_formula_moiety         '2C3 H12 N2 2+ , C10 H2 O8 4- , 2H2 O'
_chemical_formula_sum            'C16 H30 N4 O10'
_chemical_formula_weight         438.44
_chemical_name_systematic
;
Bis(propane-1,3-diaminium) benzene-1,2,4,5-tetracarboxylate dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.6170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9869(3)
_cell_length_b                   18.3967(8)
_cell_length_c                   8.2995(4)
_cell_measurement_reflns_used    7787
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.75
_cell_measurement_theta_min      2.68
_cell_volume                     977.43(8)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10346
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.1032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                2855
_reflns_number_total             2912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2213732
_cod_database_fobs_code          2213732