Redox, Magnetic, and Structural Properties of 1,3,2-Dithiazolyl Radicals. A Case Study on the Ternary Heterocycle S3N5C4
T. M. Barclay; A. W. Cordes; N. A. George; R. C. Haddon; M. E. Itkis; M. S. Mashuta; R. T. Oakley; G. W. Patenaude; R. W. Reed; J. F. Richardson; H. Zhang; Journal of the American Chemical Society 120 (1998) 352–360; doi:10.1021/ja973338a

data_4116668
_publ_section_title
;
 Redox, Magnetic, and Structural Properties of 1,3,2-Dithiazolyl Radicals.
 A Case Study on the Ternary Heterocycle S3N5C4
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              352
_journal_page_last               360
_journal_paper_doi               10.1021/ja973338a
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         'S3 N5 C4 '
_chemical_formula_sum            'C4 N5 S3'
_chemical_formula_weight         214.26
_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                71.34(2)
_cell_angle_beta                 89.28(2)
_cell_angle_gamma                87.80(2)
_cell_formula_units_Z            2
_cell_length_a                   4.4456(8)
_cell_length_b                   8.407(2)
_cell_length_c                   9.671(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      18.00
_cell_volume                     342.19(15)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_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     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1780
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.98
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_F_000             214.72
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.9(3)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.65
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1424
_refine_ls_R_factor_all          0.023
_refine_ls_R_factor_obs          0.023
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0003F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.035
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          1425
_reflns_number_total             1575
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ja973338a_1.cif
_cod_data_source_block           11RT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0003F^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)+0.0003F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        342.2(1)
_cod_original_formula_sum        'S3 N5 C4 '
_cod_database_code               4116668