Hybrid dithiazolothiadiazinyl radicals; versatile building blocks for magnetic and conductive materials.
Winter, Stephen M.; Balo, Aidin R.; Roberts, Ryan J.; Lekin, Kristina; Assoud, Abdeljalil; Dube, Paul A.; Oakley, Richard T.; Chemical communications (Cambridge, England) 49 (2013) 1603–1605; doi:10.1039/c3cc38503e

data_7112352
_publ_section_title
;
 Hybrid dithiazolothiadiazinyl radicals; versatile building blocks for
 magnetic and conductive materials.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1603
_journal_page_last               1605
_journal_paper_doi               10.1039/c3cc38503e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C13 H9 N4 S3'
_chemical_formula_sum            'C13 H9 N4 S3'
_chemical_formula_weight         317.42
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.286(13)
_cell_angle_beta                 89.883(14)
_cell_angle_gamma                78.867(14)
_cell_formula_units_Z            2
_cell_length_a                   6.9154(15)
_cell_length_b                   9.5271(19)
_cell_length_c                   10.1385(17)
_cell_measurement_reflns_used    427
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      3
_cell_volume                     654.0(2)
_computing_cell_refinement       ApexII
_computing_data_collection       ApexII
_computing_data_reduction        ApexII
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6122
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            black-red
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0022(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.619
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.619
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+0.0897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                2833
_reflns_number_total             2664
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108865
_cod_data_source_file            c3cc38503e.txt
_cod_data_source_block           twin5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7112352