2,3,4,5-Tetrahydro-1,3-thiazepino[3,2-<i>a</i>][1,3]benzimidazole
Moussaif, A.; Essassi, E. M.; Pierrot, M.; Acta Crystallographica Section E 57 (2001) o364–o365; doi:10.1107/S1600536801004913

data_2200195
_publ_section_title
;
 2,3,4,5-Tetrahydro-1,3-thiazepino[3,2-<i>a</i>][1,3]benzimidazole
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o364
_journal_page_last               o365
_journal_paper_doi               10.1107/S1600536801004913
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C11 H12 N2 S'
_chemical_formula_sum            'C11 H12 N2 S'
_chemical_formula_weight         204.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           maXus
_cell_angle_alpha                88.57(6)
_cell_angle_beta                 72.53(9)
_cell_angle_gamma                80.89(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6159(7)
_cell_length_b                   8.5070(10)
_cell_length_c                   9.4680(10)
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1
_cell_volume                     501.7(3)
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  maXus
_computing_structure_refinement  'maXus (Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       \f
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  .037
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1581
_diffrn_reflns_theta_max         25.16
_exptl_absorpt_coefficient_mu    .28
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             186
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .15
_refine_diff_density_max         .15
_refine_diff_density_min         -.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1476
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .028
_refine_ls_shift/su_mean         .006
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/[s^2^(Fo^2^) + 0.03Fo^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .091
_refine_ls_wR_factor_ref         .091
_reflns_number_gt                1476
_reflns_number_total             1573
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            na6062.cif
_cod_data_source_block           global
_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:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
14 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_cell_volume        501.70(10)
_cod_database_code               2200195