Fluorocarbonyl Trifluoromethanesulfonate, FC(O)OSO2CF3: Structure and Conformational Properties in the Gaseous and Condensed Phases
Della Védova, Carlos O.; Downs, Anthony J.; Novikov, Vladimir P.; Oberhammer, Heinz; Parsons, Simon; Romano, Rosana M.; Zawadski, Alex; Inorganic Chemistry 43 (2004) 4064–4071; doi:10.1021/ic049865u

data_4311192
_publ_section_title
;
 Fluorocarbonyl Trifluoromethanesulfonate, FC(O)OSO2CF3: Structure and
 Conformational Properties in the Gaseous and Condensed Phases
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4064
_journal_page_last               4071
_journal_paper_doi               10.1021/ic049865u
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C2 F4 O4 S1'
_chemical_formula_sum            'C2 F4 O4 S'
_chemical_formula_weight         196.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   n/a
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_date             03-23-08
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 104.786(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.983(1)
_cell_length_b                   6.4613(6)
_cell_length_c                   8.8508(8)
_cell_measurement_reflns_used    2591
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     607.29(10)
_computing_cell_refinement
; 
 SAINT (Siemens ,1995) 
;
_computing_data_collection
; 
 SMART (Siemens, 1993) 
;
_computing_data_reduction
; 
 SAINT (Siemens ,1995) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 DIRDIF-96 (Beurskens et al 1996) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type
; 
Bruker SMART 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4390
_diffrn_reflns_theta_full        26.707
_diffrn_reflns_theta_max         28.717
_diffrn_reflns_theta_min         1.918
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS (Siemens, 1996) 
;
_exptl_crystal_colour            ' white '
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             384.000
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       166.9(104)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9094
_refine_ls_hydrogen_treatment    n/a
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000127
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= 
 SQRT(W) = (Data with the key WEIGHT in list 6) 
 
 
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0795
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0795
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                1307
_reflns_number_total             1433
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            ic049865usi20040202_014317.cif
_cod_data_source_block           acfsof
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2021-05-27
;
_cod_original_cell_volume        607.3(1)
_cod_original_formula_sum        ' C2 F4 O4 S1 '
_cod_database_code               4311192