2-Phenylimidazolium hemi(benzene-1,4-dicarboxylate) trihydrate
Li, Heng-Da; Acta Crystallographica Section E 67 (2011) o3156–; doi:10.1107/S1600536811044953

data_2232579
_publ_section_title
;
 2-Phenylimidazolium hemi(benzene-1,4-dicarboxylate) trihydrate
;
_journal_coeditor_code           BT5686
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3156
_journal_paper_doi               10.1107/S1600536811044953
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C9 H9 N2 +, C8 H4 O4 2-, 6H2 O'
_chemical_formula_moiety         '2(C9 H9 N2 +), C8 H4 O4 2-, 6(H2 O)'
_chemical_formula_sum            'C26 H34 N4 O10'
_chemical_formula_weight         562.58
_chemical_name_systematic
;
2-Phenylimidazolium hemi(benzene-1,4-dicarboxylate) trihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.5060(10)
_cell_angle_beta                 75.478(5)
_cell_angle_gamma                86.774(5)
_cell_formula_units_Z            1
_cell_length_a                   7.2080(10)
_cell_length_b                   9.164(2)
_cell_length_c                   11.368(2)
_cell_measurement_reflns_used    4505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.89
_cell_volume                     712.3(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\f and \w 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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4505
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0385P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                1519
_reflns_number_total             2611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5686.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C9 H9 N2 +, 0.5(C8 H4 O4 2-), 3(H2 O)'
_cod_original_formula_iupac      'C9 H9 N2 +, 0.5C8 H4 O4 2-, 3H2 O'
_cod_original_formula_sum        'C13 H17 N2 O5'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     281.29
_cod_database_code               2232579
_cod_database_fobs_code          2232579