1,1'-(Propane-1,3-diyl)bis[2-(methylsulfanyl)-1<i>H</i>-benzimidazole] dihydrate
Çiĝdem Yüksektepe; Nezihe Çalıs̨kan; Murat Genç; Süleyman Servi; Orhan Büyükgüngör; Acta Crystallographica Section E 63 (2007) o100–o102; doi:10.1107/S1600536806051646

data_2211914
_publ_section_title
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 1,1'-(Propane-1,3-diyl)bis[2-(methylsulfanyl)-1<i>H</i>-benzimidazole]
 dihydrate
;
_journal_coeditor_code           OB3030
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o100
_journal_page_last               o102
_journal_paper_doi               10.1107/S1600536806051646
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H20 N4 S2, 2H2 O'
_chemical_formula_moiety         'C19 H20 N4 S2, 2(H2 O)'
_chemical_formula_sum            'C19 H24 N4 O2 S2'
_chemical_formula_weight         404.56
_chemical_name_systematic
;
1,1'-(Propane-1,3-diyl)bis[2-(methylsulfanyl)-1H-benzimidazole] dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.125(6)
_cell_angle_beta                 93.415(6)
_cell_angle_gamma                96.443(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2655(7)
_cell_length_b                   9.9754(7)
_cell_length_c                   11.2980(8)
_cell_measurement_reflns_used    22161
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.22
_cell_volume                     1010.78(13)
_computing_cell_refinement       X-AREA
_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, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS2 area-detector'
_diffrn_measurement_method       \w
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19069
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.8802
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.065P)^2^+0.0747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                3322
_reflns_number_total             4506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob3030.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2211914
_cod_database_fobs_code          2211914