<i>N</i>-Methylbenzothiazole-2(3<i>H</i>)-selone, C~8~H~7~NSSe
Husebye, Steinar; Lindeman, Sergey V.; Rudd, Martin D.; Acta Crystallographica Section C 53 (1997) 809–811; doi:10.1107/S0108270197000309

data_2006180
_publ_contact_author
;
Dr. Sergey V. Lindeman
Department of Chemistry
University of Bergen,
41 Allegaten,
N-5007 Bergen
Norway
;
_publ_section_title
;
 <i>N</i>-Methylbenzothiazole-2(3<i>H</i>)-selone, C~8~H~7~NSSe
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              809
_journal_page_last               811
_journal_paper_doi               10.1107/S0108270197000309
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C8 H7 N S Se'
_chemical_formula_weight         228.17
_chemical_name_systematic
;
 N-Methylbenzothiazole-2(3H)-selone
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.403(6)
_cell_length_b                   7.668(2)
_cell_length_c                   14.127(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      9.9
_cell_measurement_theta_min      9.1
_cell_volume                     3314.8(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      103(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3240
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        3.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.710
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.403
_refine_diff_density_min         -1.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    'riding and rotating model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_obs          .0529
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0720P)^2^+5.1400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1648
_refine_ls_wR_factor_obs         .1244
_reflns_number_observed          2331
_reflns_number_total             3240
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            av1002.cif
_cod_data_source_block           selig
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0720P)^2^+5.1400P] 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^)+(0.0720P)^2^+5.1400P] 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        3314.8(13)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2006180
_cod_database_fobs_code          2006180