2-(Furan-2-yl)-1,3-bis(furan-2-ylmethyl)-1<i>H</i>-benzimidazol-3-ium chloride monohydrate
Geiger, David K.; Geiger, H. Cristina; Deck, Jared M.; Acta Crystallographica Section E 68 (2012) o3006–o3007; doi:10.1107/S1600536812040135

data_2236212
_publ_section_title
;
 2-(Furan-2-yl)-1,3-bis(furan-2-ylmethyl)-1<i>H</i>-benzimidazol-3-ium
 chloride monohydrate
;
_journal_coeditor_code           GG2097
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3006
_journal_page_last               o3007
_journal_paper_doi               10.1107/S1600536812040135
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H17 N2 O3 +, Cl -, H2 O'
_chemical_formula_moiety         'C21 H17 N2 O3 +, Cl -, H2 O'
_chemical_formula_sum            'C21 H19 Cl N2 O4'
_chemical_formula_weight         398.83
_chemical_name_systematic
;
2-(Furan-2-yl)-1,3-bis(furan-2-ylmethyl)-1<i>H</i>-benzimidazol-3-ium chloride
monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                97.980(5)
_cell_angle_beta                 110.359(4)
_cell_angle_gamma                93.547(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4723(12)
_cell_length_b                   9.9129(14)
_cell_length_c                   11.2779(16)
_cell_measurement_reflns_used    3551
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      24.8351
_cell_measurement_theta_min      2.4290
_cell_volume                     976.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'XSHELL (Bruker, 2004) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9477
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.4042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                2732
_reflns_number_total             3419
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2097.cif
_cod_data_source_block           I
_cod_database_code               2236212
_cod_database_fobs_code          2236212