7-Chloro-1-(2,6-difluorophenyl)-1<i>H</i>,3<i>H</i>-thiazolo[3,4-<i>a</i>]benzimidazole and 1-(2,6-difluorophenyl)-6-methyl-1<i>H</i>,3<i>H</i>-thiazolo[3,4-<i>a</i>]benzimidazole
Nicoló, Francesco; Bruno, Giuseppe; Scopelliti, Rosario; Grasso, Silvana; Rao, Angela; Zappalá, Maria; Acta Crystallographica Section C 57 (2001) 572–574; doi:10.1107/S0108270101001421

data_2011923
_publ_section_title
;7-Chloro-1-(2,6-difluorophenyl)-1<i>H</i>,3<i>H</i>-thiazolo[3,4-<i>a</i>]benzimidazole
 and
 1-(2,6-difluorophenyl)-6-methyl-1<i>H</i>,3<i>H</i>-thiazolo[3,4-<i>a</i>]benzimidazole
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              572
_journal_page_last               574
_journal_paper_doi               10.1107/S0108270101001421
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C16 H12 F2 N2 S'
_chemical_formula_sum            'C16 H12 F2 N2 S'
_chemical_formula_weight         302.34
_chemical_name_systematic
;
1-(2,6-Difluorophenyl)-6-methyl-1H,3H-thiazolo[3,4-a]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'
_cell_angle_alpha                108.86(2)
_cell_angle_beta                 106.960(10)
_cell_angle_gamma                105.46(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6160(10)
_cell_length_b                   10.202(3)
_cell_length_c                   10.868(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.78
_cell_measurement_theta_min      7.23
_cell_volume                     701.0(3)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material
'locally modified PARST97 (Nardelli, 1995) and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0108
_diffrn_reflns_av_sigmaI/netI    .0315
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3013
_diffrn_reflns_theta_full        .50
_diffrn_reflns_theta_max         24.55
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .247
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             312
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .26
_refine_diff_density_max         .175
_refine_diff_density_min         -.154
_refine_ls_extinction_coef       .008(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .916
_refine_ls_R_factor_all          .0459
_refine_ls_R_factor_gt           .0302
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0427P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0729
_reflns_number_gt                1713
_reflns_number_total             2342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1059.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-01-27

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 

Luca 25/2/2014:
changed _atom_site_occupancy values from (I) to ?
;
_cod_database_code               2011923