Fluorination promotes chalcogen/tetrel bonding in crystalline solids
nayak, susanta K.; Kumar, Vijith; Murray, Jane; Politzer, Peter; Terraneo, Giancarlo; Pilati, Tullio; Metrangolo, Pierangelo; Resnati, Giuseppe; CrystEngComm  (2017) –; doi:10.1039/C7CE01070B

data_7228602
_publ_section_title
;
 Fluorination promotes chalcogen/tetrel bonding in crystalline solids
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01070B
_journal_year                    2017
_chemical_formula_moiety         'C2 F4 S2'
_chemical_formula_sum            'C2 F4 S2'
_chemical_formula_weight         164.14
_chemical_name_common            tetrafluorodithietane
_chemical_name_systematic
;
2,2,4,4-tetrafluoro-1,3-dithietane
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-06-06 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8140(13)
_cell_length_b                   5.7599(10)
_cell_length_c                   10.8324(19)
_cell_measurement_reflns_used    2403
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      3.76
_cell_volume                     487.54(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL
_computing_structure_refinement
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_solution
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7073
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.887
_diffrn_reflns_theta_min         3.762
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.6323
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             320
_exptl_crystal_recrystallization_method
'in situ cryocrystallisation from liquid'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_size_rad          0.30
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0259P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                653
_reflns_number_total             824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01070b2.cif
_cod_data_source_block           tfdte
_cod_database_code               7228602
_shelxl_version_number           2013-2
_shelx_res_checksum              80405