1,3-Bis(3-phenylpropyl)benzimidazolium bromide monohydrate
Akkurt, Mehmet; Karaca, Selvi; Yılmaz, Ülkü; Küçükbay, Hasan; Büyükgüngör, Orhan; Acta Crystallographica Section E 64 (2008) o2019–o2020; doi:10.1107/S1600536808030432

data_2219639
_publ_section_title
;
 1,3-Bis(3-phenylpropyl)benzimidazolium bromide monohydrate
;
_journal_coeditor_code           IS2337
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2019
_journal_page_last               o2020
_journal_paper_doi               10.1107/S1600536808030432
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C25 H27 N2 +, Br -, H2 O'
_chemical_formula_moiety         'C25 H27 N2 +, Br -, H2 O'
_chemical_formula_sum            'C25 H29 Br N2 O'
_chemical_formula_weight         453.40
_chemical_name_systematic
;
1,3-Bis(3-phenylpropyl)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
_cell_angle_alpha                90
_cell_angle_beta                 128.916(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1933(8)
_cell_length_b                   11.4594(3)
_cell_length_c                   18.3014(10)
_cell_measurement_reflns_used    13886
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.43
_cell_volume                     2316.0(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18735
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>X-RED32</i>; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.630
_exptl_crystal_size_min          0.540
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0645
_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^)+(0.0827P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                2688
_reflns_number_total             5283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2337.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2316.1(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219639
_cod_database_fobs_code          2219639