#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:35:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180086 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/32/7053289.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_7053289
loop_
_publ_author_name
'Torrico-Vallejos, Sonia'
'Erben, Mauricio F.'
'Boese, Roland'
'Della Védova, Carlos O.'
_publ_section_title
;
 Methoxycarbonyl trifluoromethyl disulfide, CH3OC(O)SSCF3: synthesis,
 structure and conformational properties
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1365
_journal_paper_doi               10.1039/b9nj00382g
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C3 H3 F3 O2 S2'
_chemical_formula_weight         192.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.219(6)
_cell_angle_beta                 93.131(5)
_cell_angle_gamma                96.888(5)
_cell_formula_units_Z            4
_cell_length_a                   6.4698(5)
_cell_length_b                   9.0499(8)
_cell_length_c                   12.5700(11)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.28
_cell_volume                     723.07(11)
_computing_cell_refinement       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_collection       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_solution    'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.765
_diffrn_measured_fraction_theta_max 0.765
_diffrn_measurement_device_type
;
Siemens SMART three axis goniometer with APEX II area detector system
;
_diffrn_measurement_method
;
Data collection strategy APEX 2 / COSMO
with chi = 0
;
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7540
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
BRUKER AXS SMART APEX 2 Vers. 3.0-2009
R.H. Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.004(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment
;
Riding model on idealized geometrics
with the 1.2 fold (1.5 fold for methyl
groups) isotropic displacement
parameters of the equivalent Uij of the
corresponding carbon atom
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0630
_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/[σ²(Fo²)+(0.1365P)²+0.2533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2210
_reflns_number_gt                5325
_reflns_number_total             7550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00382g.txt
_cod_data_source_block           ocoss_m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1_1 S 0.20602(15) 0.22298(8) 0.62483(6) 0.0452(3) Uani 1 1 d .
S2_1 S -0.10582(15) 0.21590(9) 0.62553(6) 0.0466(3) Uani 1 1 d .
O1_1 O -0.0714(4) 0.1557(3) 0.41305(16) 0.0521(7) Uani 1 1 d .
O2_1 O -0.3898(5) 0.1670(2) 0.47708(16) 0.0483(7) Uani 1 1 d .
C1_1 C 0.2792(7) 0.4204(4) 0.6213(3) 0.0519(10) Uani 1 1 d .
C2_1 C -0.1845(7) 0.1741(3) 0.4840(2) 0.0402(9) Uani 1 1 d .
C3_1 C -0.4910(7) 0.1387(4) 0.3691(3) 0.0567(10) Uani 1 1 d .
H3A_1 H -0.4354 0.2133 0.3262 0.085 Uiso 1 1 d R
H3B_1 H -0.6382 0.1426 0.3744 0.085 Uiso 1 1 d R
H3C_1 H -0.4692 0.0407 0.3358 0.085 Uiso 1 1 d R
F1_1 F 0.2174(5) 0.5058(3) 0.7044(2) 0.0942(10) Uani 1 1 d .
F2_1 F 0.2057(4) 0.4670(3) 0.5336(2) 0.0912(9) Uani 1 1 d .
F3_1 F 0.4854(4) 0.4463(3) 0.6253(2) 0.0728(7) Uani 1 1 d .
S1_2 S 0.37993(15) 0.83303(8) 0.10038(6) 0.0449(3) Uani 1 1 d .
S2_2 S 0.68588(15) 0.81980(9) 0.08798(6) 0.0453(3) Uani 1 1 d .
O1_2 O 0.5732(4) 0.8117(2) -0.12189(16) 0.0483(6) Uani 1 1 d .
O2_2 O 0.9106(5) 0.8061(3) -0.06784(17) 0.0539(7) Uani 1 1 d .
C1_2 C 0.2783(6) 0.6365(3) 0.0866(3) 0.0463(9) Uani 1 1 d .
C2_2 C 0.7092(7) 0.8114(3) -0.0553(2) 0.0419(9) Uani 1 1 d .
C3_2 C 0.9717(7) 0.7960(5) -0.1780(3) 0.0633(11) Uani 1 1 d .
H3A_2 H 0.8860 0.7131 -0.2208 0.095 Uiso 1 1 d R
H3B_2 H 1.1157 0.7793 -0.1787 0.095 Uiso 1 1 d R
H3C_2 H 0.9545 0.8873 -0.2077 0.095 Uiso 1 1 d R
F1_2 F 0.0792(4) 0.6279(2) 0.11139(18) 0.0638(6) Uani 1 1 d .
F2_2 F 0.2823(4) 0.5673(2) -0.01289(17) 0.0678(7) Uani 1 1 d .
F3_2 F 0.3759(4) 0.5597(2) 0.1512(2) 0.0716(7) Uani 1 1 d .
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C1_1 S1_1 S2_1 100.22(15)
C2_1 S2_1 S1_1 101.61(14)
C2_1 O2_1 C3_1 116.1(3)
F2_1 C1_1 F3_1 107.9(3)
F2_1 C1_1 F1_1 107.2(3)
F3_1 C1_1 F1_1 107.3(3)
F2_1 C1_1 S1_1 113.2(3)
F3_1 C1_1 S1_1 108.1(2)
F1_1 C1_1 S1_1 112.8(3)
O1_1 C2_1 O2_1 128.3(3)
O1_1 C2_1 S2_1 126.1(3)
O2_1 C2_1 S2_1 105.6(2)
C1_2 S1_2 S2_2 100.69(14)
C2_2 S2_2 S1_2 102.33(15)
C2_2 O2_2 C3_2 116.0(3)
F3_2 C1_2 F2_2 107.2(3)
F3_2 C1_2 F1_2 107.4(3)
F2_2 C1_2 F1_2 107.9(3)
F3_2 C1_2 S1_2 113.9(3)
F2_2 C1_2 S1_2 112.9(2)
F1_2 C1_2 S1_2 107.3(2)
O1_2 C2_2 O2_2 128.4(3)
O1_2 C2_2 S2_2 126.8(3)
O2_2 C2_2 S2_2 104.8(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1_1 C1_1 1.799(3)
S1_1 S2_1 2.0114(15)
S2_1 C2_1 1.804(3)
O1_1 C2_1 1.192(4)
O2_1 C2_1 1.320(4)
O2_1 C3_1 1.453(4)
C1_1 F2_1 1.314(4)
C1_1 F3_1 1.324(5)
C1_1 F1_1 1.329(5)
S1_2 C1_2 1.804(3)
S1_2 S2_2 2.0107(14)
S2_2 C2_2 1.808(3)
O1_2 C2_2 1.182(4)
O2_2 C2_2 1.327(5)
O2_2 C3_2 1.456(4)
C1_2 F3_2 1.316(4)
C1_2 F2_2 1.329(4)
C1_2 F1_2 1.337(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C1_1 S1_1 S2_1 C2_1 92.72(15)
S2_1 S1_1 C1_1 F2_1 -63.3(3)
S2_1 S1_1 C1_1 F3_1 177.2(2)
S2_1 S1_1 C1_1 F1_1 58.7(3)
C3_1 O2_1 C2_1 O1_1 -2.5(4)
C3_1 O2_1 C2_1 S2_1 178.2(2)
S1_1 S2_1 C2_1 O1_1 0.6(3)
S1_1 S2_1 C2_1 O2_1 179.86(16)
C1_2 S1_2 S2_2 C2_2 89.32(14)
S2_2 S1_2 C1_2 F3_2 51.0(3)
S2_2 S1_2 C1_2 F2_2 -71.5(3)
S2_2 S1_2 C1_2 F1_2 169.71(19)
C3_2 O2_2 C2_2 O1_2 -1.6(4)
C3_2 O2_2 C2_2 S2_2 179.0(2)
S1_2 S2_2 C2_2 O1_2 -0.9(3)
S1_2 S2_2 C2_2 O2_2 178.54(16)
