1-Fluoromethyl-1-methyl-1<i>H</i>,3<i>H</i>-thiazolo[3,4-<i>a</i>]benzimidazole
Bruno, G.; Chimirri, A.; Monforte, A. M.; Nicoló, F.; Scopelliti, R.; Acta Crystallographica Section C 52 (1996) 2531–2533; doi:10.1107/S0108270196006026

data_2005535
_publ_contact_author
;
      Prof. Giuseppe Bruno
      Dip. di Chimica Inorganica, Analitica e Struttura Molecolare
      Universita' di Messina
      98166 Vill. Sant'Agata
      Messina
      Italy
;
_publ_section_title
1-Fluoromethyl-1-methyl-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              2531
_journal_page_last               2533
_journal_paper_doi               10.1107/S0108270196006026
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C11 H11 F N2 S'
_chemical_formula_weight         222.28
_chemical_name_systematic
;
1-Fluoromethyl-1-methyl-1H,3H-thiazolo[3,4-a]benzimidazole
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.20(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.127(1)
_cell_length_b                   6.985(1)
_cell_length_c                   9.306(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7.5
_cell_volume                     524.11(15)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V software'
_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       2\q-\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  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1795
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  .784
_exptl_absorpt_correction_T_min  .747
_exptl_absorpt_correction_type
'semi-empirical, \y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.246
_refine_ls_extinction_coef       0.042(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    refiso
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_obs          0.0321
_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^)+(0.0430P)^2^+0.1460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0894
_refine_ls_wR_factor_obs         0.0844
_reflns_number_observed          1117
_reflns_number_total             1304
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            na1235.cif
_cod_data_source_block           alba7
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.1460P] 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^)+(0.0430P)^2^+0.1460P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        524.1(2)
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_database_code               2005535