Ethane-1,2-diaminium bis(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxyate) monohydrate
Ying, Yi-Mei; Zhang, Tong; Yang, Guang-Rui; Ma, Ning; Acta Crystallographica Section E 68 (2012) o2327–; doi:10.1107/S1600536812029406

data_2235805
_publ_section_title
;
 Ethane-1,2-diaminium
 bis(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxyate) monohydrate
;
_journal_coeditor_code           GG2081
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2327
_journal_paper_doi               10.1107/S1600536812029406
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C2 H10 N2 2+, 2C8 H9 N2 O4 -, H2 O'
_chemical_formula_moiety         'C2 H10 N2 2+, 2(C8 H9 N2 O4 -), H2 O'
_chemical_formula_sum            'C18 H30 N6 O9'
_chemical_formula_weight         474.48
_chemical_name_systematic
;
Ethane-1,2-diaminium bis(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxyate)
monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.991(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.234(4)
_cell_length_b                   16.859(4)
_cell_length_c                   9.699(3)
_cell_measurement_reflns_used    356
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.77
_cell_measurement_theta_min      2.48
_cell_volume                     2293.1(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5444
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2011
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+0.4118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                1500
_reflns_number_total             2011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2081.cif
_cod_data_source_block           I
_cod_original_cell_volume        2293.1(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235805
_cod_database_fobs_code          2235805