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_4348883
_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 F4 N3 O2 Se2'
_chemical_formula_sum            'C7 F4 N3 O2 Se2'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   none
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_cell_angle_beta                 64.267(9)
_cell_angle_gamma                63.070(9)
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_cell_length_b                   10.8843(16)
_cell_length_c                   11.1355(18)
_cell_measurement_reflns_used    2415
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      21.96
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_computing_cell_refinement
;
HKL, DENZO, SCALEPACK
Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular
Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. 
New York: Academic Press.
;
_computing_data_collection
;
Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.
;
_computing_data_reduction
;
HKL, DENZO, SCALEPACK
Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular
Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. 
New York: Academic Press.
;
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1843P)^2^+33.3056P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        993.3(2)
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_shelx_estimated_absorpt_t_max   0.466
_shelxl_version_number           2013-3
_shelx_res_checksum              97557
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