2,2'-Diamino-4,4'-bi-1,3-thiazol-3,3'-diium bis(2,2'-diamino-4,4'-bi-1,3-thiazol-3-ium) tetrakis(2-nitrobenzoate)
Bing-Xin Liu; Jian-Yong Yu; Duan-Jun Xu; Acta Crystallographica Section E 61 (2005) o4119–o4120; doi:10.1107/S1600536805036561

data_2207511
_publ_section_title
;
 2,2'-Diamino-4,4'-bi-1,3-thiazol-3,3'-diium
 bis(2,2'-diamino-4,4'-bi-1,3-thiazol-3-ium) tetrakis(2-nitrobenzoate)
;
_journal_coeditor_code           CV6601
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4119
_journal_page_last               o4120
_journal_paper_doi               10.1107/S1600536805036561
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'C6 H8 N4 S2 2+, 2C6 H7 N4 S2 +, 4C7 H4 N O4 -'
_chemical_formula_moiety
'C6 H8 N4 S2 2+, 2C6 H7 N4 S2 +, 4C7 H4 N O4 -'
_chemical_formula_sum            'C46 H38 N16 O16 S6'
_chemical_formula_weight         1263.34
_chemical_name_systematic
;
2,2'-Diamino-4,4'-bi-1,3-thiazol-3,3'-diium
bis(2,2'-diamino-4,4'-bi-1,3-thiazol-3-ium)
tetrakis(2-nitrobenzoate)
;
_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                72.716(6)
_cell_angle_beta                 85.868(6)
_cell_angle_gamma                74.749(6)
_cell_formula_units_Z            1
_cell_length_a                   7.6594(11)
_cell_length_b                   13.3257(12)
_cell_length_c                   14.1456(12)
_cell_measurement_reflns_used    4530
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.8
_cell_volume                     1330.0(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12059
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.038
_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^)+(0.055P)^2^+0.2823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                4714
_reflns_number_total             6065
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6601.cif
_cod_data_source_block           I
_cod_database_code               2207511
_cod_database_fobs_code          2207511