1,3,4,6-Tetrathiapentalene-2,5-dione
Harald Müller; Marie-Thérèse Averbuch; Acta Crystallographica Section C 55 (1999) 590–592; doi:10.1107/S0108270198014346

data_2008373
_publ_contact_author
;
  Harald M\"uller
  European Synchrotron Radiation Facility
  B.P. 220
  38043 Grenoble, CEDEX 9
  France
;
_publ_section_title
;
 1,3,4,6-Tetrathiapentalene-2,5-dione
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              590
_journal_page_last               592
_journal_paper_doi               10.1107/S0108270198014346
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C4 O2 S4 '
_chemical_formula_sum            'C4 O2 S4'
_chemical_formula_weight         208.30
_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'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9321(8)
_cell_length_b                   10.886(2)
_cell_length_c                   8.3000(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.00
_cell_measurement_theta_min      9.85
_cell_volume                     345.32(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1388
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         32.96
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        -1.58
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'translucent pale yellow'
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'elongated prism, diamond-like section'
_exptl_crystal_F_000             208.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.919
_refine_ls_goodness_of_fit_obs   1.919
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_obs          0.0295
_refine_ls_shift/esd_max         0.0031
_refine_ls_shift/esd_mean        0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00029|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0448
_refine_ls_wR_factor_obs         0.0448
_reflns_number_gt                1079
_reflns_number_total             1319
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            jz1320.cif
_cod_data_source_block           Thiapendione
_cod_depositor_comments
;
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_cell_volume        345.32(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 O2 S4 '
_cod_database_code               2008373