Bis(methylthio)ethylenedithiotetrathiafulvalene
Zhang, B.; Li, Y.-L.; Han, H.-X.; Yang, J.-K.; Zhu, D.-B.; Maruyama, Y.-S.; Acta Crystallographica Section C 52 (1996) 400–403; doi:10.1107/S0108270195012832

data_2004477
_publ_section_title
;
 Bis(methylthio)ethylenedithiotetrathiafulvalene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              400
_journal_page_last               403
_journal_paper_doi               10.1107/S0108270195012832
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H10 S8'
_chemical_formula_sum            'C10 H10 S8'
_chemical_formula_weight         386.67
_chemical_name_common            C1TET-TTF
_chemical_name_systematic
' bis(methylthio)ethylenedithiotetrathiafulvalene'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.92(4)
_cell_angle_beta                 98.90(3)
_cell_angle_gamma                105.53(3)
_cell_formula_units_Z            2
_cell_length_a                   8.433(2)
_cell_length_b                   12.987(6)
_cell_length_c                   7.743(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.82
_cell_measurement_theta_min      5.85
_cell_volume                     789.8(6)
_computing_cell_refinement
; MSC/AFC Diffractometer Control Software (Molecular
  Structure Corporation, 1988)
;
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular
  Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'TEXSAN PLUTO'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'TEXSAN (Patterson)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device
;
Rigaku MSC/AFC5S four-circle diffractometer
;
_diffrn_measurement_method       ' \w/2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2240
_diffrn_reflns_reduction_process TEXSAN
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 151
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type
;
 empirical using DIFABS    (Walker & Stuart, 1983)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_density_meas      1.60
_exptl_crystal_density_method    flotation
_exptl_crystal_description       column
_exptl_crystal_F_000             396
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       3.40E-6
_refine_ls_extinction_method     TEXSAN
_refine_ls_goodness_of_fit_obs   2.06
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1427
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          1427
_reflns_number_total             2068
_reflns_observed_criterion       I>2\s(I~o~)
_cod_data_source_file            bm1022.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        789.9(6)
_cod_original_formula_sum        'C10  H10  S8'
_cod_database_code               2004477