Redetermination of 4,5-Di(benzoylthio)-4,5-didehydro-1,3-dithiolane-2-thione at 120 K
Cox, P. J.; Doidge-Harrison, S. M. S. V.; Acta Crystallographica Section C 52 (1996) 720–722; doi:10.1107/S0108270195015162

data_2004585
_publ_section_title
;
 Redetermination of
 4,5-Di(benzoylthio)-4,5-didehydro-1,3-dithiolane-2-thione at 120 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              720
_journal_page_last               722
_journal_paper_doi               10.1107/S0108270195015162
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C17 H10 O2 S5'
_chemical_formula_weight         406.55
_chemical_name_systematic
;
4,5-Di(benzoylthio)-4,5-didehydro-1,3-dithiolane-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'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.15(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.627(8)
_cell_length_b                   10.584(7)
_cell_length_c                   17.084(9)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.12
_cell_volume                     1738(2)
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device
'Delft Instruments FAST area detector diffractometer'
_diffrn_measurement_method       'Darr, Drake, Hursthouse & Malik (1993)'
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.1766
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6782
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    none
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.710
_refine_ls_goodness_of_fit_obs   0.932
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.710
_refine_ls_restrained_S_obs      0.932
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0168P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0921
_refine_ls_wR_factor_obs         0.0855
_reflns_number_observed          1414
_reflns_number_total             2626
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1041.cif
_cod_data_source_block           bm1041
_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^)+(0.0168P)^2^] 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^)+(0.0168P)^2^]
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        1738.(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004585