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_4349311
_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 H16 F8 O2 S2'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.225(4)
_cell_length_b                   10.798(4)
_cell_length_c                   12.435(4)
_cell_measurement_reflns_used    5957
_cell_measurement_temperature    133(2)
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_cell_volume                     1495.7(9)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_number            16903
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6765
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_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0047(8)
_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_number_parameters     182
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+1.6212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2905
_reflns_number_total             3481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02373_si_002.cif
_cod_data_source_block           MG12088_0m
_cod_depositor_comments
;

2020-10-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1495.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H8 F4 O S'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     180.16
_cod_database_code               4349311
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.936
_shelxl_version_number           2014/6
_shelx_res_checksum              75359
_shelx_hkl_checksum              99517