Bis(2-methylimidazolium) terephthalate bis(2-methylimidazole) tetrahydrate
Qu, Shao-hua; Acta Crystallographica Section E 63 (2007) o4071–o4071; doi:10.1107/S1600536807044698

data_2215588
_publ_section_title
;
 Bis(2-methylimidazolium) terephthalate bis(2-methylimidazole)
 tetrahydrate
;
_journal_coeditor_code           LH2502
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4071
_journal_page_last               o4071
_journal_paper_doi               10.1107/S1600536807044698
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C4 H7 N2 + , C8 H4 O4 2- , 2C4 H6 N2 , 4H2 O'
_chemical_formula_moiety         '2C4 H7 N2 + , C8 H4 O4 2- , 2C4 H6 N2 , 4H2 O'
_chemical_formula_sum            'C24 H38 N8 O8'
_chemical_formula_weight         566.62
_chemical_name_systematic
;
Bis(2-methylimidazolium) terephthalate bis(2-methylimidazole) tetrahydrate
;
_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                71.1050(10)
_cell_angle_beta                 78.9840(10)
_cell_angle_gamma                74.7380(10)
_cell_formula_units_Z            1
_cell_length_a                   6.8753(4)
_cell_length_b                   10.5598(7)
_cell_length_c                   11.2757(7)
_cell_measurement_reflns_used    3333
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.40
_cell_volume                     742.17(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8374
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.202
_refine_ls_extinction_coef       0.091(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0879P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                2301
_reflns_number_total             3175
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2502.cif
_cod_data_source_block           I
_cod_database_code               2215588
_cod_database_fobs_code          2215588