[(Amino)(5-amino-4-aminocarbonyl-1<i>H</i>-imidazol-3-ium-4-yl)methylene]oxonium 5-amino-4-aminocarbonyl-1<i>H</i>-imidazolium sulfate hydrogen sulfate
Lu-Ping Lv; Xiao-Jun Li; Wei-Wei Li; Wen-Bo Yu; Xian-Chao Hu; Acta Crystallographica Section E 63 (2007) o4662–o4663; doi:10.1107/S1600536807056590

data_2216355
_publ_section_title
;[(Amino)(5-amino-4-aminocarbonyl-1<i>H</i>-imidazol-3-ium-4-yl)methylene]oxonium
 5-amino-4-aminocarbonyl-1<i>H</i>-imidazolium sulfate hydrogen sulfate
;
_journal_coeditor_code           CI2490
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4662
_journal_page_last               o4663
_journal_paper_doi               10.1107/S1600536807056590
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'C4 H8 N4 O 2+, C4 H7 N4 O +, S O4 2-, H S O4 -'
_chemical_formula_moiety
'C4 H8 N4 O 2+, C4 H7 N4 O +, S O4 2-, H S O4 -'
_chemical_formula_sum            'C8 H16 N8 O10 S2'
_chemical_formula_weight         448.41
_chemical_name_systematic
;
[(Amino)(5-amino-4-aminocarbonyl-1H-imidazol-3-ium-4-yl)methylene]oxonium
5-amino-4-aminocarbonyl-1H-imidazolium sulfate hydrogen sulfate
;
_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                113.841(6)
_cell_angle_beta                 92.660(5)
_cell_angle_gamma                92.220(5)
_cell_formula_units_Z            1
_cell_length_a                   6.0731(16)
_cell_length_b                   7.929(3)
_cell_length_c                   9.257(3)
_cell_measurement_reflns_used    3859
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.4
_cell_volume                     406.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3859
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.9125
_exptl_absorpt_correction_T_min  0.8230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1469
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0351P)^2^+0.2509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                1376
_reflns_number_total             1469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2490.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_database_code               2216355
_cod_database_fobs_code          2216355