1-{[4'-(1<i>H</i>-1,2,4-Triazol-2-ium-1-ylmethyl)biphenyl-4-yl]methyl}-1<i>H</i>-1,2,4-triazol-2-ium bis(3-carboxy-5-iodobenzoate)–5-iodobenzene-3,5-dicarboxylic acid–water (1/2/2)
Zhang, Kou-Lin; Deng, Ye; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o1362–; doi:10.1107/S1600536812014584

data_2234851
_publ_section_title
;
 1-{[4'-(1<i>H</i>-1,2,4-Triazol-2-ium-1-ylmethyl)biphenyl-4-yl]methyl}-1<i>H</i>-1,2,4-triazol-2-ium
 bis(3-carboxy-5-iodobenzoate)--5-iodobenzene-3,5-dicarboxylic acid--water
 (1/2/2)
;
_journal_coeditor_code           XU5507
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1362
_journal_paper_doi               10.1107/S1600536812014584
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'C18 H18 N6 2+, 2C8 H4 I O4 -, 2C8 H5 I O4, 2H2 O'
_chemical_formula_moiety
'C18 H18 N6 2+, 2(C8 H4 I O4 -), 2(C8 H5 I O4), 2(H2 O)'
_chemical_formula_sum            'C50 H40 I4 N6 O18'
_chemical_formula_weight         1520.48
_chemical_name_systematic
;
1-{[4'-(1<i>H</i>-1,2,4-Triazol-2-ium-1-ylmethyl)biphenyl-4-yl]methyl}-
1<i>H</i>-1,2,4-triazol-2-ium
bis(3-carboxy-5-iodobenzoate)--5-iodobenzene-3,5-dicarboxylic acid--water
(1/2/2)
;
_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                85.4130(10)
_cell_angle_beta                 89.2620(10)
_cell_angle_gamma                65.0840(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2620(9)
_cell_length_b                   9.6859(10)
_cell_length_c                   18.661(2)
_cell_measurement_reflns_used    1261
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5055
_cell_measurement_theta_min      3.2866
_cell_volume                     1349.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17086
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.745688
_exptl_absorpt_correction_T_min  0.575547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.507
_refine_diff_density_min         -1.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6402
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.3162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                4887
_reflns_number_total             6404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5507.cif
_cod_data_source_block           I
_cod_database_code               2234851
_cod_database_fobs_code          2234851