Benzo-Bridged Bis(1,2,3-dithiazoles) and Their Selenium Analogues. Preparation, Molecular and Electronic Structures, and Redox Chemistry
T. M. Barclay; A. W. Cordes; J. D. Goddard; R. C. Mawhinney; R. T. Oakley; K. E. Preuss; R. W. Reed; Journal of the American Chemical Society 119 (1997) 12136–12141; doi:10.1021/ja972927d

data_4117084
_publ_section_title
;
 Benzo-Bridged Bis(1,2,3-dithiazoles) and Their Selenium Analogues.
 Preparation, Molecular and Electronic Structures, and Redox Chemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12136
_journal_page_last               12141
_journal_paper_doi               10.1021/ja972927d
_journal_volume                  119
_journal_year                    1997
_chemical_formula_moiety         'S4 N2 Cl2 C6 '
_chemical_formula_sum            'C6 Cl2 N2 S4'
_chemical_formula_weight         299.22
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.963(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.8496(10)
_cell_length_b                   7.9577(7)
_cell_length_c                   15.5280(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      13.00
_cell_volume                     473.11(14)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2056
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.49
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_correction_T_min  0.8128
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_F_000             297.45
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       3019(524)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         920
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0002F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.032
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          926
_reflns_number_total             926
_reflns_observed_criterion       'Inet > 0.0\s(Inet)'
_cod_data_source_file            ja972927d_1.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0002F^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)+0.0002F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'S4 N2 Cl2 C6 '
_cod_database_code               4117084