Structural Studies of Perfluoroaryldiselenadiazolyl Radicals: Insights into Dithiadiazolyl Chemistry.
Melen, Rebecca L.; Less, Robert J.; Pask, Christopher M.; Rawson, Jeremy M.; Inorganic chemistry 55 (2016) 11747–11759; doi:10.1021/acs.inorgchem.6b01771

data_4348884
_publ_section_title
;
 Structural Studies of Perfluoroaryldiselenadiazolyl Radicals: Insights
 into Dithiadiazolyl Chemistry.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11747
_journal_page_last               11759
_journal_paper_doi               10.1021/acs.inorgchem.6b01771
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C7 F5 N2 Se2'
_chemical_formula_sum            'C7 F5 N2 Se2'
_chemical_formula_weight         365.01
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.41(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.812(9)
_cell_length_b                   10.811(2)
_cell_length_c                   15.502(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      17.5
_cell_volume                     1808.8(19)
_computing_cell_refinement       ' WinAFC Diffractometer Control Software '
_computing_data_collection
; 
WinAFC Diffractometer Control Software (Rigaku, 1999) 
;
_computing_data_reduction
; 
TEXSAN (Molecular Structure Corporation, 1999) 
;
_computing_molecular_graphics    'SHELXTL, Mercury'
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.475
_diffrn_measured_fraction_theta_max 0.475
_diffrn_measurement_device_type  'Rigaku AFC7r'
_diffrn_measurement_method       'omega - 2 theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2194
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.225
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details
;
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). 
Acta Cryst. A24, 351-359
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00057(13)
_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   1.074
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                1423
_reflns_number_total             2082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01771_si_002.cif
_cod_data_source_block           jr9705
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4348884