Experimental and theoretical charge density assessments for the 4-perfluoropyridyl- and 4-perflurophenyl-1,2,3,5-dithiadiazolyl radicals
Domagała, Sławomir; Haynes, Delia A.; CrystEngComm 18 (2016) 7116–; doi:10.1039/C6CE01095D

data_7226186
_publ_section_title
;
 Experimental and theoretical charge density assessments for the
 4-perfluoropyridyl- and 4-perflurophenyl-1,2,3,5-dithiadiazolyl radicals
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7116
_journal_paper_doi               10.1039/C6CE01095D
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration -
_chemical_formula_moiety         'C6 F4 N3 S2'
_chemical_formula_sum            'C6 F4 N3 S2'
_chemical_formula_weight         254.202
_chemical_name_systematic        4-perfluoropyridyl-1,2,3,5-dithiadiazolyl
_chemical_properties_physical    Air-sensitive
_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_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro12
_audit_update_record
;
2016-05-10 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 125.714(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   17.7810(19)
_cell_length_b                   9.6259(10)
_cell_length_c                   11.3461(12)
_cell_measurement_reflns_used    368
_cell_measurement_temperature    90
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      1.75
_cell_volume                     1576.8(3)
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_solution    'OLEX 2, SHELX 2014'
_diffrn_ambient_temperature      90
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.02968
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            90319
_diffrn_reflns_theta_full        53.91
_diffrn_reflns_theta_max         53.91
_diffrn_reflns_theta_min         2.54
_diffrn_source                   'TXS rotating anode'
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         9721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0133
_refine_ls_shift/su_mean         -0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0174
_refine_ls_wR_factor_ref         0.0177
_reflns_number_gt                8260
_reflns_number_total             9721
_reflns_threshold_expression     >2.0sigma(I)
_iucr_refine_instructions_details ' '
_cod_data_source_file            c6ce01095d2.cif
_cod_data_source_block           NF4-radical
_cod_depositor_comments
'Adding full bibliography for 7226185--7226186.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7226186