Regioselective pyrazine ring reduction of 4-(quinoxalin-2-yl)-1,3-dithiole-2-thione
Beddoes, R. L.; Russell, J. R.; Garner, C. D.; Joule, J. A.; Acta Crystallographica Section C 48 (1992) 2075–2078; doi:10.1107/S0108270192006115

data_2000492
_publ_section_title
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 Regioselective pyrazine ring reduction of
 4-(quinoxalin-2-yl)-1,3-dithiole-2-thione
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2075
_journal_page_last               2078
_journal_paper_doi               10.1107/S0108270192006115
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C19 H16 N2 O2 S3'
_chemical_formula_weight         '400.53 (major component)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                101.05(9)
_cell_angle_beta                 103.38(8)
_cell_angle_gamma                70.760(10)
_cell_formula_units_Z            2
_cell_length_a                   12.073(2)
_cell_length_b                   13.562(2)
_cell_length_c                   6.2527(5)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      39
_cell_volume                     932.9(4)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2917
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        -1.83
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.15
_exptl_absorpt_correction_T_max  1.16
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       Tabular
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.24
_refine_ls_goodness_of_fit_obs   2.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2177
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          2177
_reflns_number_total             2762
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            mu1006.cif
_cod_data_source_block           mu1006a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/[\s^2^(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        932.9(2)
_cod_database_code               2000492