The effect of fluorinated aryl substituents on the crystal structures of 1,2,3,5-dithiadiazolyl radicals
Clarke, Caroline S.; Haynes, Delia A.; Smith, J. Nicholas B.; Batsanov, Andrei S.; Howard, Judith A. K.; Pascu, Sofia I.; Rawson, Jeremy M.; CrystEngComm 12 (2010) 172–; doi:10.1039/b911636b

data_7211641
_publ_section_title
;
 The effect of fluorinated aryl substituents on the crystal structures of
 1,2,3,5-dithiadiazolyl radicals
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              172
_journal_paper_doi               10.1039/b911636b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C7 H3 F2 N2 S2'
_chemical_formula_sum            'C7 H3 F2 N2 S2'
_chemical_formula_weight         217.23
_chemical_name_systematic
;
3,4-difluoro-1,2,3,5-dithiadiazolyl
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.543(2)
_cell_length_b                   11.193(2)
_cell_length_c                   18.688(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.83
_cell_measurement_theta_min      10.62
_cell_volume                     1574.2(6)
_computing_cell_refinement       'AFC Control Software (Rigaku/MSC, 1995)'
_computing_data_collection       'AFC Control Software (Rigaku/MSC, 1995)'
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2237
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0645P)^2^+0.1614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                1467
_reflns_number_total             2054
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b911636b.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7211641