Bis(ethylenediammonium) benzene-1,2,4,5-tetracarboxylate dihydrate
Rafizadeh, Masoud; Aghayan, Hassan; Amani, Vahid; Acta Crystallographica Section E 62 (2006) o5034–o5035; doi:10.1107/S1600536806041481

data_2211062
_publ_section_title
;
 Bis(ethylenediammonium) benzene-1,2,4,5-tetracarboxylate dihydrate
;
_journal_coeditor_code           HK2148
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5034
_journal_page_last               o5035
_journal_paper_doi               10.1107/S1600536806041481
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2C2 H10 N2 2+, C10 H2 O8 4-, 2H2 O'
_chemical_formula_moiety         '2C2 H10 N2 2+, C10 H2 O8 4-, 2H2 O'
_chemical_formula_sum            'C14 H26 N4 O10'
_chemical_formula_weight         410.39
_chemical_name_systematic
;
Bis(ethylenediammonium) benzene-1,2,4,5-tetracarboxylate 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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.393(5)
_cell_angle_beta                 105.710(5)
_cell_angle_gamma                95.883(5)
_cell_formula_units_Z            1
_cell_length_a                   6.4283(9)
_cell_length_b                   8.3936(12)
_cell_length_c                   9.8926(13)
_cell_measurement_reflns_used    212
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     462.23(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2724
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             218
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0447
_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^)+(0.03P)^2^+0.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                1414
_reflns_number_total             1768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2148.cif
_cod_data_source_block           I
_cod_database_code               2211062
_cod_database_fobs_code          2211062