1,3-Benzothiazole-2(3<i>H</i>)-selone
Mammadova, Gunay Z.; Matsulevich, Zhanna V.; Osmanov, Vladimir K.; Borisov, Alexander V.; Khrustalev, Victor N.; Acta Crystallographica Section E 67 (2011) o3050–; doi:10.1107/S1600536811043339

data_2232443
_publ_section_title
;
 1,3-Benzothiazole-2(3<i>H</i>)-selone
;
_journal_coeditor_code           RK2309
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3050
_journal_paper_doi               10.1107/S1600536811043339
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H5 N S Se'
_chemical_formula_moiety         'C7 H5 N S Se'
_chemical_formula_sum            'C7 H5 N S Se'
_chemical_formula_weight         214.15
_chemical_melting_point_gt       346
_chemical_melting_point_lt       347
_chemical_name_systematic
;
1,3-Benzothiazole-2(3<i>H</i>)-selone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0420(4)
_cell_length_b                   6.0818(3)
_cell_length_c                   15.1836(7)
_cell_measurement_reflns_used    6338
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.58
_cell_volume                     728.50(6)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 1998)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1998)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 1998)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8129
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    5.351
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1998)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.023P)^2^+0.371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                2042
_reflns_number_total             2108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2309.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232443
_cod_database_fobs_code          2232443