Chlorocarbonyl Trifluoromethanesulfonate, ClC(O)OSO2CF3: Structure and Conformational Properties in the Gaseous and Condensed Phases
Carlos O. Della Védova; Anthony J. Downs; Eleonora Moschione; Simon Parsons; Rosana M. Romano; Inorganic Chemistry 43 (2004) 8143–8149; doi:10.1021/ic0489488

data_4312160
_publ_section_title
;
 Chlorocarbonyl Trifluoromethanesulfonate, ClC(O)OSO2CF3: Structure and
 Conformational Properties in the Gaseous and Condensed Phases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8143
_journal_page_last               8149
_journal_paper_doi               10.1021/ic0489488
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' ClC(O)-OSO2CF3 '
_chemical_formula_sum            'C2 Cl F3 O4 S'
_chemical_formula_weight         212.53
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   N/A
_atom_sites_solution_primary     Patterson
_audit_creation_date             02-11-06
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 99.448(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.3951(9)
_cell_length_b                   24.897(3)
_cell_length_c                   7.4812(9)
_cell_measurement_reflns_used    6348
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1358.7(3)
_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_max 0.993
_diffrn_measurement_device_type
; 
Bruker SMART 
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8959
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS (Bruker 2002) 
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' cylinder '
_exptl_crystal_F_000             834.870
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       37.4(174)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0441
_refine_ls_hydrogen_treatment    N/A
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2488
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.000373
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Tukey and Prince 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 1.00 0.945 0.728 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0311
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                2488
_reflns_number_total             2757
_reflns_threshold_expression     >2.00\s(I)
_cod_data_source_file            ic0489488si20040802_013958.cif
_cod_data_source_block           cclofs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_formula_sum        ' C2 Cl1 F3 O4 S1 '
_cod_database_code               4312160