1,4,6,9-Tetraazathianthrene: a planar thianthrene, C~8~H~4~N~4~S~2~
Lynch, Vincent M.; Simonsen, Stanley H.; Davis, Brian E.; Martin, Gary E.; Musmar, M. J.; Wing W. Lam; Keith Smith; Acta Crystallographica Section C 50 (1994) 1470–1472; doi:10.1107/S0108270194002234

data_2010023
_publ_contact_author
;
Dr. Vincent M. Lynch
Department of Chemistry and Biochemistry
University of Texas at Austin
Austin, TX 78712, USA
;
_publ_section_title
;
 1,4,6,9-Tetraazathianthrene: a planar thianthrene, C~8~H~4~N~4~S~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1470
_journal_page_last               1472
_journal_paper_doi               10.1107/S0108270194002234
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H4 N4 S2'
_chemical_formula_sum            'C8 H4 N4 S2'
_chemical_formula_weight         220.27
_chemical_name_systematic        1,4,6,9-tetraazathianthrene
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.66(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.8940(10)
_cell_length_b                   7.866(3)
_cell_length_c                   14.297(7)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    163.0(10)
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      10.8
_cell_volume                     435.8(3)
_computing_data_reduction        'as described in Riley & Davis, 1976'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'MPLN (Cordes, 1983)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_measurement_device       'Syntex P21 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1274
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   'analytical from crystal shape'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_description       needle
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   1.478
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1076
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_obs          0.0296
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0419
_refine_ls_wR_factor_obs         0.0408
_reflns_number_observed          1076
_reflns_number_total             1274
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            cr1109.cif
_cod_data_source_block           cr1109
_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.

'_atom_site_thermal_displace_type' value 'uani' changed to
'Uani' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

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.

'_atom_site_thermal_displace_type' value 'uani' changed
to 'Uani' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to
'Uiso' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

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^(F) +
0.0004F^2^]' 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^(F) + 0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010023