1-(2-Chloroethyl)-2-methylsulfanyl-5-nitro-1<i>H</i>-benzimidazole
Goulizan Bi, Severin Dri; Kakou-Yao, Rita; Manh, Tia Gabriel; Tenon, A. Jules; Aycard, Jean Pierre; Acta Crystallographica Section E 63 (2007) o4798–o4798; doi:10.1107/S1600536807058254

data_2216505
_publ_section_title
;
 1-(2-Chloroethyl)-2-methylsulfanyl-5-nitro-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           HB2655
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4798
_journal_page_last               o4798
_journal_paper_doi               10.1107/S1600536807058254
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H10 Cl1 N3 O2 S1'
_chemical_formula_moiety         'C10 H10 Cl1 N3 O2 S1'
_chemical_formula_sum            'C10 H10 Cl N3 O2 S'
_chemical_formula_weight         271.73
_chemical_melting_point          401
_chemical_name_common            8094b
_chemical_name_systematic
;
1-(2-Chloroethyl)-2-methylsulfanyl-5-nitro-1H-benzimidazole
;
_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           CRYSTALS_ver_12.85
_cell_angle_alpha                83.454(5)
_cell_angle_beta                 79.372(5)
_cell_angle_gamma                79.719(8)
_cell_formula_units_Z            2
_cell_length_a                   4.8564(5)
_cell_length_b                   10.224(2)
_cell_length_c                   12.4640(10)
_cell_measurement_reflns_used    11977
_cell_measurement_temperature    294
_cell_measurement_theta_max      30.160
_cell_measurement_theta_min      1.668
_cell_volume                     596.37(14)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11977
_diffrn_reflns_theta_full        28.953
_diffrn_reflns_theta_max         30.160
_diffrn_reflns_theta_min         1.668
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000206
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 203. 275. 116. 22.5
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1151
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2256
_reflns_number_total             3479
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            hb2655.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_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C10 H10 Cl1 N3 O2 S1'
_cod_database_code               2216505
_cod_database_fobs_code          2216505