6-(4-Methoxyphenyl)thieno[2,3-<i>d</i>][1,3]dithiole-2-thione at 150K
Ozturk, T.; Wallis, J. D.; Acta Crystallographica Section C 52 (1996) 2552–2554; doi:10.1107/S0108270196005264

data_2005514
_publ_section_title
;
 6-(4-Methoxyphenyl)thieno[2,3-<i>d</i>][1,3]dithiole-2-thione at 150K
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2552
_journal_page_last               2554
_journal_paper_doi               10.1107/S0108270196005264
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H8 O S4'
_chemical_formula_weight         296.42
_chemical_name_systematic
;
6-(4-Methoxyphenyl)thieno[2,3-d]-1,3-dithiole-2-thione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.38(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.495(1)
_cell_length_b                   12.180(1)
_cell_length_c                   13.750(1)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     1215.9(2)
_computing_cell_refinement       SADONL
_computing_data_collection       'SADONL (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        SADONL
_computing_molecular_graphics    'ZORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf Nonius FAST system'
_diffrn_measurement_method
'Method: see Danopoulos, Wilkinson, Hussain-Bates & Hursthouse (1991)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4990
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   'refdelf (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         1826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_obs          0.0551
_refine_ls_shift/esd_max         0.054
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0885P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1312
_refine_ls_wR_factor_obs         0.1288
_reflns_number_observed          1522
_reflns_number_total             1826
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1162.cif
_cod_data_source_block           turan2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value 'no' was changed to '?' - the
value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0885P)^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^)+(0.0885P)^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_sg_symbol_H-M      'P 21/a'
_cod_database_code               2005514