2-(1,3-Thiazol-4-yl)benzimidazolium nitrate monohydrate
Flores-Alamo, Marcos; González-Martínez, Sandra; Castillo-Blum, Silvia E.; Acta Crystallographica Section E 66 (2010) o812–; doi:10.1107/S1600536810008433

data_2225429
_publ_section_title
;
 2-(1,3-Thiazol-4-yl)benzimidazolium nitrate monohydrate
;
_journal_coeditor_code           BH2274
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o812
_journal_paper_doi               10.1107/S1600536810008433
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H8 N3 S +, N O3 -, H2 O'
_chemical_formula_moiety         'C10 H8 N3 S +, N O3 -, H2 O'
_chemical_formula_sum            'C10 H10 N4 O4 S'
_chemical_formula_weight         282.28
_chemical_name_systematic
;
2-(1,3-Thiazol-4-yl)benzimidazolium nitrate monohydrate
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.731(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6140(3)
_cell_length_b                   16.3130(5)
_cell_length_c                   10.0990(3)
_cell_measurement_reflns_used    3277
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.9989
_cell_measurement_theta_min      3.2369
_cell_volume                     1223.53(7)
_computing_cell_refinement       'CrysAlis Pro RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro RED(Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with an Atlas (Gemini Mo) detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5590
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.5363
_exptl_crystal_size_mid          0.3904
_exptl_crystal_size_min          0.2614
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.0570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                1859
_reflns_number_total             2426
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2274.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225429
_cod_database_fobs_code          2225429