Co-crystallisation of thiazyl radicals: preparation and crystal structure of [PhCNSSN][C6F5CNSSN]
Allen, Charlotte; Haynes, Delia A.; Pask, Christopher M.; Rawson, Jeremy M.; CrystEngComm 11 (2009) 2048–; doi:10.1039/b906225d

data_7201212
_publ_section_title
;
 Co-crystallisation of thiazyl radicals: preparation and crystal
 structure of [PhCNSSN][C6F5CNSSN]
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2048
_journal_paper_doi               10.1039/b906225d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C7 F5 N2 S2'
_chemical_formula_sum            'C7 F5 N2 S2'
_chemical_formula_weight         271.21
_chemical_name_common            4-perfluorophenyl-1,2,3,5-dithiadiazolyl
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.133(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.0888(2)
_cell_length_b                   10.6435(2)
_cell_length_c                   10.8530(1)
_cell_measurement_reflns_used    10556
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      1.00
_cell_volume                     1749.76(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18088
_diffrn_reflns_theta_full        33.16
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0351P)^2^+1.1950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                2952
_reflns_number_total             3329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906225d.txt
_cod_data_source_block           2
_cod_original_cell_volume        1749.76(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7201212