The 4-(3-chloro-4-methylphenyl)-1,2,3,5-dithiadiazol-3-yl radical
Cole, Jacqueline M.; Aherne, Christine M.; Howard, Judith A. K.; Banister, Arthur J.; Waddell, Paul G.; Acta Crystallographica Section E 67 (2011) o2514–; doi:10.1107/S1600536811034751

data_2231412
_publ_section_title
;
 The 4-(3-chloro-4-methylphenyl)-1,2,3,5-dithiadiazol-3-yl radical
;
_journal_coeditor_code           BT5594
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2514
_journal_paper_doi               10.1107/S1600536811034751
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H6 Cl N2 S2'
_chemical_formula_moiety         'C8 H6 Cl N2 S2'
_chemical_formula_sum            'C8 H6 Cl N2 S2'
_chemical_formula_weight         229.72
_chemical_name_systematic
;
4-(3-chloro-4-methylphenyl)-1,2,3,5-dithiadiazol-3-yl
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.87(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.937(3)
_cell_length_b                   13.407(3)
_cell_length_c                   11.573(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      3.00
_cell_volume                     916.4(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1655
_diffrn_reflns_theta_full        24.01
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.383
_refine_ls_abs_structure_details 'Flack (1983), 169 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.16(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         1499
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+2.2783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                1054
_reflns_number_total             1499
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt5594.cif
_cod_data_source_block           I
_cod_original_cell_volume        916.3(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231412
_cod_database_fobs_code          2231412