1,3-Bis[4-(methoxycarbonyl)benzyl]benzimidazolium bromide monohydrate
Huang, Hua-Rong; Wen-Jiao, Guo; Du, Zhi-Yun; Fang, Yan-Xiong; Zhang, Kun; Acta Crystallographica Section E 66 (2010) o3064–; doi:10.1107/S1600536810041929

data_2228593
_publ_section_title
;
 1,3-Bis[4-(methoxycarbonyl)benzyl]benzimidazolium bromide monohydrate
;
_journal_coeditor_code           WN2412
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3064
_journal_paper_doi               10.1107/S1600536810041929
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H23 N2 O4 +, Br -, H2 O'
_chemical_formula_moiety         'C25 H23 N2 O4 +, Br -, H2 O'
_chemical_formula_sum            'C25 H25 Br N2 O5'
_chemical_formula_weight         513.38
_chemical_name_systematic
;
1,3-Bis[4-(methoxycarbonyl)benzyl]benzimidazolium bromide 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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.006(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.604(2)
_cell_length_b                   9.3537(16)
_cell_length_c                   18.962(3)
_cell_measurement_reflns_used    3740
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.33
_cell_volume                     2307.4(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Bruker SMART CCD 1K area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13524
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.5682
_exptl_absorpt_correction_T_min  0.5369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.4447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                3422
_reflns_number_total             5002
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wn2412.cif
_cod_data_source_block           I
_cod_original_cell_volume        2307.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228593
_cod_database_fobs_code          2228593