Bis(2-aminobenzimidazolium) sulfate monohydrate
Peña Hueso, Adrian; Esparza Ruiz, Adriana; Flores Parra, Angelina; IUCrData 7 (2022) x220172–; doi:10.1107/S2414314622001729

data_1566403
_publ_section_title
;
 Bis(2-aminobenzimidazolium) sulfate monohydrate
;
_journal_coeditor_code           HB4397
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x220172
_journal_paper_doi               10.1107/S2414314622001729
_journal_volume                  7
_journal_year                    2022
_chemical_compound_source        'synthesis as described'
_chemical_formula_iupac          '2C7 H8 N3 +, S O4 2-, H2 O'
_chemical_formula_moiety         '2(C7 H8 N3 +), O4 S 2-, H2 O'
_chemical_formula_sum            'C14 H18 N6 O5 S'
_chemical_formula_weight         382.4
_chemical_name_systematic
;
Bis(2-aminobenzimidazolium) sulfate monohydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 127.7230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1115(2)
_cell_length_b                   10.6282(2)
_cell_length_c                   17.4772(3)
_cell_measurement_reflns_used    4784
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      1
_cell_volume                     1779.48(6)
_computing_cell_refinement
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2001)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al., 1996)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9132
_diffrn_reflns_theta_full        28.109
_diffrn_reflns_theta_max         28.682
_diffrn_reflns_theta_min         2.126
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0344
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000228
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince,
1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.914 0.838 0.564 0.170 0.849E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1178
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                2429
_reflns_number_total             4563
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            hb4397sup1.cif
_cod_data_source_block           I
_cod_database_code               1566403
_cod_database_fobs_code 1566403