Crystal structure of 1<i>H</i>,1'<i>H</i>-[2,2'-biimidazol]-3-ium hydrogen tartrate hemihydrate
Gao, Xiao-Li; Bian, Li-Fang; Guo, Shao-Wei; Acta Crystallographica Section E 70 (2014) o1221–o1222; doi:10.1107/S160053681402371X

data_2240149
_publ_section_title
;
 Crystal structure of 1<i>H</i>,1'<i>H</i>-[2,2'-biimidazol]-3-ium
 hydrogen tartrate hemihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1221
_journal_page_last               o1222
_journal_paper_doi               10.1107/S160053681402371X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C4 H5 O6 -, C6 H7 N4 +, 0.5H2 O'
_chemical_formula_moiety         'C4 H5 O6 -, C6 H7 N4 +, 0.5(H2 O)'
_chemical_formula_sum            'C10 H13 N4 O6.5'
_chemical_formula_weight         293.25
_chemical_name_common
;
1<i>H</i>,1'<i>H</i>-[2,2'-Biimidazol]-3-ium hydrogen tartrate hemihydrate
;
_chemical_name_systematic
;
1<i>H</i>,1'<i>H</i>-[2,2'-Biimidazol]-3-ium
3-carboxy-2,3-dihydroxypropanoate hemihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 122.694(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3211(13)
_cell_length_b                   4.8198(2)
_cell_length_c                   16.1795(10)
_cell_measurement_reflns_used    2195
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.5
_cell_volume                     1267.99(16)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4238
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.9558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2292
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0364P)^2^+0.5619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2100
_reflns_number_total             2292
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5001sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1267.99(13)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2240149
_cod_database_fobs_code          2240149