1,1'-[1,4-Phenylenebis(methylene)]bis(2-methyl-1<i>H</i>-imidazol-3-ium) 2,4-dicarboxybenzene-1,5-dicarboxylate monohydrate
Dong, Gui-Ying; Liu, Tong-Fei; He, Cui-Hong; Deng, Xiao-Chen; Shi, Xiao-Ge; Acta Crystallographica Section E 67 (2011) o1696–; doi:10.1107/S160053681102263X

data_2230790
_publ_section_title
;
 1,1'-[1,4-Phenylenebis(methylene)]bis(2-methyl-1<i>H</i>-imidazol-3-ium)
 2,4-dicarboxybenzene-1,5-dicarboxylate monohydrate
;
_journal_coeditor_code           LH5268
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1696
_journal_paper_doi               10.1107/S160053681102263X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H20 N4 2+, C10 H4 O8 2-, H2 O'
_chemical_formula_moiety         'C16 H20 N4 2+, C10 H4 O8 2-, H2 O'
_chemical_formula_sum            'C26 H26 N4 O9'
_chemical_formula_weight         538.51
_chemical_name_systematic
;
1,1'-[1,4-Phenylenebis(methylene)]bis(2-methyl-1<i>H</i>-imidazol-3-ium)
2,4-dicarboxybenzene-1,5-dicarboxylate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7139(19)
_cell_length_b                   19.428(4)
_cell_length_c                   13.856(3)
_cell_measurement_reflns_used    2963
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      4.58
_cell_volume                     2593.2(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20668
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0725
_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^)+(0.0452P)^2^+1.9004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                3075
_reflns_number_total             4571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5268.cif
_cod_data_source_block           I
_cod_original_cell_volume        2593.3(9)
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_database_code               2230790
_cod_database_fobs_code          2230790