Synthesis and Characterization of Adducts between SF<sub>4</sub> and Oxygen Bases: Examples of O···S(IV) Chalcogen Bonding.
Goettel, James T.; Gerken, Michael; Inorganic chemistry 55 (2016) 12441–12450; doi:10.1021/acs.inorgchem.6b02373

data_4349315
_publ_section_title
;
 Synthesis and Characterization of Adducts between SF<sub>4</sub> and
 Oxygen Bases: Examples of O&#x00B7;&#x00B7;&#x00B7;S(IV) Chalcogen
 Bonding.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12441
_journal_page_last               12450
_journal_paper_doi               10.1021/acs.inorgchem.6b02373
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C8 H11 F9 N4 O2 S2'
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_space_group_name_Hall           '-P 1'
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.6399
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; 
SADABS (Sheldrick, 2007)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.050
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_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0028(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.2284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3026
_reflns_number_total             3561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02373_si_002.cif
_cod_data_source_block           MG13035_0m_a
_cod_original_cell_volume        774.0(8)
_cod_database_code               4349315
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.977
_shelxl_version_number           2014/6
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_shelx_hkl_checksum              66169