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_4349313
_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            'C4 H10 F4 O2 S'
_chemical_formula_weight         198.18
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.6402(12)
_cell_length_b                   13.168(3)
_cell_length_c                   13.503(3)
_cell_measurement_reflns_used    4981
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.02
_cell_volume                     825.1(3)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      128(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8490
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.7345
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.2046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                903
_reflns_number_total             991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02373_si_002.cif
_cod_data_source_block           mg13024_0m
_cod_original_cell_volume        825.1(4)
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               4349313