Bis(methylethylenedithio)tetrathiafulvalene
Swaminathan, K.; Carroll, Patrick J.; Singh, Jai D.; Singh, Harkesh B.; Acta Crystallographica Section C 50 (1994) 1958–1960; doi:10.1107/S0108270194004142

data_2010264
_publ_section_title
;
 Bis(methylethylenedithio)tetrathiafulvalene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1958
_journal_page_last               1960
_journal_paper_doi               10.1107/S0108270194004142
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C12 H12 S8'
_chemical_formula_sum            'C12 H12 S8'
_chemical_formula_weight         412.71
_chemical_name_systematic
;
Bis(methylethylenedithio)tetrathiafulvalene
;
_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                 97.260(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.5687(7)
_cell_length_b                   12.802(2)
_cell_length_c                   20.219(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      36.20
_cell_measurement_theta_min      15.47
_cell_volume                     1686.6(4)
_computing_molecular_graphics
'ORTEP (Johnson, 1976) and PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'SWATAB (Swaminathan, 1989)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3926
_diffrn_reflns_theta_max         72.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.269
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   'Empirical, \y-scan'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       Needle
_exptl_crystal_F_000             848.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.882
_refine_diff_density_min         0.784
_refine_ls_goodness_of_fit_obs   1.5576
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2914
_refine_ls_R_factor_obs          0.0738
_refine_ls_shift/esd_max         0.890
_refine_ls_shift/esd_mean        0.101
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         XX
_reflns_number_observed          3291
_reflns_number_total             3782
_reflns_observed_criterion       F>=3.0\s(F)
_cod_data_source_file            cr1087.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_matrix_type' value 'Full' changed to 'full' 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 
;
_cod_original_cell_volume        1686.65
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010264