Methoxycarbonyl trifluoromethyl disulfide, CH3OC(O)SSCF3: synthesis, structure and conformational properties
Torrico-Vallejos, Sonia; Erben, Mauricio F.; Boese, Roland; Della Védova, Carlos O.; New Journal of Chemistry 34 (2010) 1365–; doi:10.1039/b9nj00382g

data_7053289
_publ_section_title
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 Methoxycarbonyl trifluoromethyl disulfide, CH3OC(O)SSCF3: synthesis,
 structure and conformational properties
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_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
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.1365P)^2^+0.2533P] where P=(Fo^2^+2Fc^2^)/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
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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 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053289