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_4117085
_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 Cl10 Al2 N2 C6 '
_chemical_formula_sum            'C6 Al2 Cl10 N2 S4'
_chemical_formula_weight         636.81
_chemical_name_systematic        ?
_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                104.746(9)
_cell_angle_beta                 100.965(8)
_cell_angle_gamma                99.638(8)
_cell_formula_units_Z            1
_cell_length_a                   7.2015(6)
_cell_length_b                   7.2286(9)
_cell_length_c                   11.2841(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.00
_cell_measurement_theta_min      12.00
_cell_volume                     543.09(10)
_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  0.017
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2080
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.74
_exptl_absorpt_correction_T_max  0.6796
_exptl_absorpt_correction_T_min  0.4636
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_F_000             311.9
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.49
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1471
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0016F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.055
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1474
_reflns_number_total             1915
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ja972927d_2.cif
_cod_data_source_block           Compound[5][AlCl4]2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0016F^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)+0.0016F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        543.09(9)
_cod_original_formula_sum        'S4 Cl10 Al2 N2 C6 '
_cod_database_code               4117085