Tetraimidazolium piperazinediium bis(benzene-1,3,5-tricarboxylate) dihydrate
Liu, Ping-xian; Li, Zhi-an; Chen, Dao-yong; Acta Crystallographica Section E 66 (2010) o2900–; doi:10.1107/S1600536810041310

data_2227801
_publ_section_title
;
 Tetraimidazolium piperazinediium bis(benzene-1,3,5-tricarboxylate)
 dihydrate
;
_journal_coeditor_code           LH5148
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2900
_journal_paper_doi               10.1107/S1600536810041310
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '4C3 H5 N2 +, C4 H12 N2 +, 2C9 H3 O6 3-, 2H2 O'
_chemical_formula_moiety
'4(C3 H5 N2) +, (C4 H12 N2)+, 2(C9 H3 O6 3-), 2H2 O'
_chemical_formula_sum            'C34 H42 N10 O14'
_chemical_formula_weight         814.78
_chemical_name_systematic
;
Tetraimidazolium piperazinediium bis(benzene-1,3,5-tricarboxylate) dihydrate
;
_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                96.8950(10)
_cell_angle_beta                 95.2010(10)
_cell_angle_gamma                101.439(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1548(4)
_cell_length_b                   9.9424(5)
_cell_length_c                   13.3567(7)
_cell_measurement_reflns_used    2102
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.43
_cell_volume                     918.11(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w scans'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10341
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0631P)^2^+0.0369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                2757
_reflns_number_total             3925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5148.cif
_cod_data_source_block           I
_cod_database_code               2227801
_cod_database_fobs_code          2227801