1-[3,5-Bis(trifluoromethyl)phenyl]-1<i>H</i>,3<i>H</i>-thiazolo[3,4-<i>a</i>]benzimidazole
Bruno, G.; Monforte, A. M.; Nicoló, F.; Scopelliti, R.; Zappalá, M.; Acta Crystallographica Section C 52 (1996) 2533–2535; doi:10.1107/S0108270196006476

data_2005538
_publ_contact_author
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      Prof. Giuseppe Bruno
      Dip. di Chimica Inorganica, Chimica Analitica e Chimica Fisica
      Universita' di Messina
      98166 Vill. Sant'Agata
      Messina
      Italy
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_publ_section_title
1-[3,5-Bis(trifluoromethyl)phenyl]-1<i>H</i>,3<i>H</i>-thiazolo[3,4-<i>a</i>]benzimidazole
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2533
_journal_page_last               2535
_journal_paper_doi               10.1107/S0108270196006476
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C17 H10 F6 N2 S'
_chemical_formula_sum            'C17 H10 F6 N2 S'
_chemical_formula_weight         388.33
_chemical_name_systematic
;
1-(3,5-Ditrifluoromethylphenyl)-1H,3H-thiazolo[3,4-a]benzimidazole
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.46(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.281(2)
_cell_length_b                   20.914(4)
_cell_length_c                   9.549(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1639.8(6)
_computing_cell_refinement       P3/V
_computing_data_collection       P3/V
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'PARST95 (Nardelli, 1995) and SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3467
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  .831
_exptl_absorpt_correction_T_min  .708
_exptl_absorpt_correction_type   '\y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.147
_refine_ls_extinction_coef       0.0053(8)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.964
_refine_ls_goodness_of_fit_obs   0.964
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         1839
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.040
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0860
_refine_ls_wR_factor_obs         0.0703
_reflns_number_observed          1839
_reflns_number_total             2577
_reflns_observed_criterion       >1.0sigma(I)
_cod_data_source_file            na1245.cif
_cod_data_source_block           alba2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0416P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005538