Bis{3-amino-1-carbamothioyl-5-[(2-{[(5-methyl-1<i>H</i>-imidazol-3-ium-4-yl)methyl]sulfanyl}ethyl)amino]-1<i>H</i>-1,2,4-triazol-4-ium} hexachloridobismuthate(III) nitrate dihydrate
Hossain, G. M. Golzar; Acta Crystallographica Section E 69 (2013) m402–m403; doi:10.1107/S1600536813016449

data_2238208
_publ_section_title
;
 Bis{3-amino-1-carbamothioyl-5-[(2-{[(5-methyl-1<i>H</i>-imidazol-3-ium-4-yl)methyl]sulfanyl}ethyl)amino]-1<i>H</i>-1,2,4-triazol-4-ium}
 hexachloridobismuthate(III) nitrate dihydrate
;
_journal_coeditor_code           LH5614
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m402
_journal_page_last               m403
_journal_paper_doi               10.1107/S1600536813016449
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C10 H18 N8 S2)2 [Bi Cl6]N O3 , 2H2 O'
_chemical_formula_moiety
'2(C10 H18 N8 S2 2+), Bi Cl6 3-, N O3 -, 2(H2 O)'
_chemical_formula_sum            'C20 H40 Bi Cl6 N17 O5 S4'
_chemical_formula_weight         1148.61
_chemical_name_systematic
;Bis{3-amino-1-carbamothioyl-5-[(2-{[(5-methyl-1<i>H</i>-imidazol-3-ium-4-yl)methyl]sulfanyl}ethyl)amino]-1<i>H</i>-1,2,4-triazol-4-ium}
hexachloridobismuthate(III) nitrate 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
_cell_angle_alpha                94.3760(10)
_cell_angle_beta                 100.7170(10)
_cell_angle_gamma                92.1670(10)
_cell_formula_units_Z            2
_cell_length_a                   8.87500(10)
_cell_length_b                   14.2860(2)
_cell_length_c                   16.6500(2)
_cell_measurement_reflns_used    9432
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.71
_cell_volume                     2065.24(5)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
'ORTEP-3 for windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34173
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.914
_exptl_absorpt_correction_T_max  0.4398
_exptl_absorpt_correction_T_min  0.4398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.717
_refine_diff_density_min         -2.158
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9432
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0527P)^2^+5.0184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                8522
_reflns_number_total             9432
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5614.cif
_cod_data_source_block           I
_cod_original_cell_volume        2065.24(4)
_cod_database_code               2238208
_cod_database_fobs_code          2238208