1,1'-(<i>p</i>-Phenylenedimethylidene)diimidazol-3-ium bis{2-[(2-carboxyphenyl)disulfanyl]benzoate} dihydrate
Liu, Zhengming; Liu, Qiang; Yuan, Limin; Liu, Wenlong; Acta Crystallographica Section E 66 (2010) o3230–; doi:10.1107/S1600536810047021

data_2228481
_publ_section_title
;
 1,1'-(<i>p</i>-Phenylenedimethylidene)diimidazol-3-ium
 bis{2-[(2-carboxyphenyl)disulfanyl]benzoate} dihydrate
;
_journal_coeditor_code           NG5063
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3230
_journal_paper_doi               10.1107/S1600536810047021
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H16 N4 2+, 2C14 H9 O4 S2 -, 2H2 O'
_chemical_formula_moiety         'C14 H16 N4 2+, 2(C14 H9 O4 S2 -), 2(H2 O)'
_chemical_formula_sum            'C42 H38 N4 O10 S4'
_chemical_formula_weight         887.00
_chemical_name_systematic
;
1,1'-(<i>p</i>-Phenylenedimethylidene)diimidazol-3-ium
bis{2-[(2-carboxyphenyl)disulfanyl]benzoate} 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                107.985(3)
_cell_angle_beta                 90.686(3)
_cell_angle_gamma                100.634(3)
_cell_formula_units_Z            1
_cell_length_a                   4.6776(11)
_cell_length_b                   12.201(3)
_cell_length_c                   18.850(4)
_cell_measurement_reflns_used    1975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.544
_cell_measurement_theta_min      2.278
_cell_volume                     1002.9(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7640
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.8936
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3708
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0676P)^2^+0.1163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                2720
_reflns_number_total             3708
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5063.cif
_cod_data_source_block           I
_cod_database_code               2228481
_cod_database_fobs_code          2228481