Bis(5-amino-4-aminocarbonyl-1<i>H</i>-imidazol-3-ium) (5-amino-4-aminocarbonyl-1<i>H</i>-imidazol-3-ium-κ<i>O</i>)-di-μ-chlorido-heptachlorido-dibismuth(III) monohydrate
Lv, Lu-Ping; He, Lian-Jun; Li, Wei-Wei; Yu, Wen-Bo; Hu, Xian-Chao; Acta Crystallographica Section E 64 (2008) m643–m644; doi:10.1107/S1600536808009367

data_2218075
_publ_section_title
;Bis(5-amino-4-aminocarbonyl-1<i>H</i>-imidazol-3-ium)
 (5-amino-4-aminocarbonyl-1<i>H</i>-imidazol-3-ium-\k<i>O</i>)-di-\m-chlorido-heptachlorido-dibismuth(III)
 monohydrate
;
_journal_coeditor_code           CI2573
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m643
_journal_page_last               m644
_journal_paper_doi               10.1107/S1600536808009367
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C4 H7 N4 O)2 [Bi2 Cl9 (C4 H7 N4 O)], H2 O'
_chemical_formula_moiety
'2(C4 H7 N4 O +), C4 H7 Bi2 Cl9 N4 O 2-, H2 O'
_chemical_formula_sum            'C12 H23 Bi2 Cl9 N12 O4'
_chemical_formula_weight         1136.43
_chemical_name_systematic
;Bis(5-amino-4-aminocarbonyl-1<i>H</i>-imidazol-3-ium)(5-amino-4-aminocarbonyl-
1<i>H</i>-imidazol-3-ium-\kO)-di-\m-chlorido-heptachlorido-dibismuth(III)
monohydrate
;
_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                74.433(3)
_cell_angle_beta                 65.939(3)
_cell_angle_gamma                75.397(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3365(5)
_cell_length_b                   12.2486(6)
_cell_length_c                   12.7919(6)
_cell_measurement_reflns_used    5695
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.8
_cell_volume                     1541.71(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18217
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    12.223
_exptl_absorpt_correction_T_max  0.1936
_exptl_absorpt_correction_T_min  0.1501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.851
_refine_diff_density_min         -4.412
_refine_ls_extinction_coef       0.0044(6)
_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   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5695
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0745
_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^)+(0.1568P)^2^+11.6845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2230
_reflns_number_gt                4988
_reflns_number_total             5695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2573.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1541.71(12)
_cod_database_code               2218075
_cod_database_fobs_code          2218075