5-(2-Pyridyl)-1,3-dithiane-2-thione
Alan Hazell, Alan; McKenzie, Christine J.; Nielsen, Jimmi; Acta Crystallographica Section C 57 (2001) 859–860; doi:10.1107/S0108270101008198

data_2012095
_publ_section_title
;
 5-(2-Pyridyl)-1,3-dithiane-2-thione
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              859
_journal_page_last               860
_journal_paper_doi               10.1107/S0108270101008198
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C9 H9 N1 S3'
_chemical_formula_moiety         'C9 H9 N1 S3'
_chemical_formula_sum            'C9 H9 N S3'
_chemical_formula_weight         227.380
_chemical_melting_point          .393E-305
_chemical_name_systematic
;
5-(2-Pyridyl)-1,3-dithiane-2-thione
;
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 110.245(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   17.444(2)
_cell_length_b                   9.6329(9)
_cell_length_c                   12.6800(10)
_cell_measurement_reflns_used    7124
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     1999.1(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-III (Burnett & Johnson, 1996) and KRYSTAL'
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Bussing et al., 1962) and KRYSTAL'
_computing_structure_solution
'SIR97 (Altomare et al., 1997)  and KRYSTAL (Hazell, 1995)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full .96
_diffrn_measured_fraction_theta_max .96
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .047
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25069
_diffrn_reflns_reduction_process 25069
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .690
_exptl_absorpt_correction_T_max  .894
_exptl_absorpt_correction_T_min  .687
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944.0
_exptl_crystal_size_max          .58
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .16
_refine_diff_density_max         .48(5)
_refine_diff_density_min         -.39(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4802
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .024
_refine_ls_shift/su_max          .0013
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/{[\s~cs~(F^2^) + 1.03F^2^]^1/2^ - |F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .034
_reflns_number_gt                4802
_reflns_number_total             6191
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jz1452.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 26 times.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C9 H9 N1 S3'
_cod_database_code               2012095
_cod_database_fobs_code          2012095