#------------------------------------------------------------------------------
#$Date: 2017-06-29 03:45:45 +0200 (jue 29 de jun de 2017) $
#$Revision: 198227 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/86/7228602.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7228602
loop_
_publ_author_name
'nayak, susanta K.'
'Kumar, Vijith'
'Murray, Jane'
'Politzer, Peter'
'Terraneo, Giancarlo'
'Pilati, Tullio'
'Metrangolo, Pierangelo'
'Resnati, Giuseppe'
_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       'φ and ω 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/[σ²(Fo²)+(0.0259P)²]
 where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            c7ce01070b2.cif
_cod_data_source_block           tfdte
_cod_database_code               7228602
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
_shelx_res_file
;
TITL new in Pbca
CELL 0.71073   7.8140   5.7599  10.8324  90.000  90.000  90.000
ZERR    4.00   0.0013   0.0010   0.0019   0.000   0.000   0.000
LATT 1
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SFAC C  F  S
UNIT 8  16  8
L.S. 4
ACTA
BOND
FMAP 2
PLAN 20
EQIV $1     X, 1/2-Y,-1/2+Z
EQIV $2 1/2-X, 1/2+Y,     Z
EQIV $3   1-X, 1/2+Y, 3/2-Z
EQIV $4   1-X,-1/2+Y, 3/2-Z
EQIV $5   1-X,-Y, 1-Z
RTAB DIST S1 F1_$1
RTAB DIST S1 F2_$2
RTAB DIST F1 F2_$3
RTAB DIST C1 F1_$4
RTAB DIST C1 F2_$2
RTAB ANGL C1 S1 F1_$1
RTAB ANGL C1_$5 S1 F2_$2
RTAB ANGL C1 F1 F2_$3
RTAB ANGL C1 F2 F1_$4
RTAB ANGL S1 C1 F1_$4
RTAB ANGL S1 C1 F2_$2
TEMP -143.000
WGHT    0.025900
FVAR       0.36863
MOLE 1
S1    3    0.422708    0.191772    0.451230    11.00000    0.01504    0.01425 =
         0.01204    0.00133    0.00117    0.00427
F1    2    0.515668    0.179512    0.685889    11.00000    0.01835    0.02168 =
         0.01374   -0.00660   -0.00213   -0.00134
F2    2    0.292636   -0.021987    0.646222    11.00000    0.01132    0.01956 =
         0.01894    0.00201    0.00542   -0.00018
C1    1    0.443236    0.046498    0.597808    11.00000    0.01143    0.01453 =
         0.00970   -0.00111   -0.00004   -0.00030
HKLF 4

REM  new in Pbca
REM R1 =  0.0271 for     653 Fo > 4sig(Fo)  and  0.0358 for all     824 data
REM     37 parameters refined using      0 restraints

END

WGHT      0.0259      0.0000

REM Highest difference peak  0.544,  deepest hole -0.475,  1-sigma level  0.087
Q1    1   0.4383  0.1507  0.5375  11.00000  0.05    0.54
Q2    1   0.6043  0.1872  0.4534  11.00000  0.05    0.36
Q3    1   0.4922  0.1324  0.6292  11.00000  0.05    0.28
Q4    1   0.2119  0.1981  0.3794  11.00000  0.05    0.28
Q5    1   0.2345 -0.0084  0.6499  11.00000  0.05    0.27
Q6    1   0.4142  0.1952  0.3742  11.00000  0.05    0.27
Q7    1   0.2834 -0.0660  0.7262  11.00000  0.05    0.27
Q8    1   0.4566  0.0578  0.7937  11.00000  0.05    0.24
Q9    1   0.2073 -0.0907  0.5761  11.00000  0.05    0.24
Q10   1   0.2132  0.2115  0.5153  11.00000  0.05    0.24
Q11   1   0.2372  0.1993  0.4499  11.00000  0.05    0.24
Q12   1   0.3577  0.0266  0.6345  11.00000  0.05    0.24
Q13   1   0.3062 -0.0567  0.5740  11.00000  0.05    0.23
Q14   1   0.6260  0.4049  0.5802  11.00000  0.05    0.23
Q15   1   0.2753  0.0337  0.5798  11.00000  0.05    0.23
Q16   1   0.5729  0.0094  0.7660  11.00000  0.05    0.22
Q17   1   0.5094  0.2569  0.7679  11.00000  0.05    0.22
Q18   1   0.4973 -0.0613  0.5913  11.00000  0.05    0.21
Q19   1   0.6457  0.2170  0.5700  11.00000  0.05    0.21
Q20   1   0.5571  0.2795  0.7871  11.00000  0.05    0.21
;
_shelx_res_checksum              80405
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
S1 S 0.42271(4) 0.19177(5) 0.45123(3) 0.01377(12) Uani 1 1 d
F1 F 0.51567(11) 0.17951(13) 0.68589(7) 0.0179(2) Uani 1 1 d
F2 F 0.29264(9) -0.02199(14) 0.64622(7) 0.0166(2) Uani 1 1 d
C1 C 0.44324(16) 0.0465(2) 0.59781(11) 0.0119(3) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0150(2) 0.01425(18) 0.01204(18) 0.00133(11) 0.00117(12) 0.00427(12)
F1 0.0184(5) 0.0217(4) 0.0137(4) -0.0066(3) -0.0021(3) -0.0013(3)
F2 0.0113(4) 0.0196(4) 0.0189(4) 0.0020(3) 0.0054(3) -0.0002(3)
C1 0.0114(6) 0.0145(6) 0.0097(6) -0.0011(5) 0.0000(5) -0.0003(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C1 S1 C1 81.64(6) 5_656
F2 C1 F1 104.93(10) .
F2 C1 S1 113.65(9) .
F1 C1 S1 113.40(9) .
F2 C1 S1 113.49(9) 5_656
F1 C1 S1 113.35(8) 5_656
S1 C1 S1 98.35(6) 5_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.8019(14) .
S1 C1 1.8064(13) 5_656
F1 C1 1.3482(14) .
F2 C1 1.3474(14) .
C1 S1 1.8064(13) 5_656
