Synthesis of new organic super acids-N-(trifluoromethylsulfonyl)imino derivatives of trifluoromethanesulfonic acid and bis(trifluoromethylsulfonyl)imide.
Garlyauskayte, Romute Yu; Chernega, Alexander N.; Michot, Christophe; Armand, Michel; Yagupolskii, Yurii L.; Yagupolskii, Lev M.; Organic & biomolecular chemistry 3 (2005) 2239–2243; doi:10.1039/b503286p

data_7150158
_publ_section_title
;
 Synthesis of new organic super acids-N-(trifluoromethylsulfonyl)imino
 derivatives of trifluoromethanesulfonic acid and
 bis(trifluoromethylsulfonyl)imide.
;
_journal_issue                   12
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2239
_journal_page_last               2243
_journal_paper_doi               10.1039/b503286p
_journal_volume                  3
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C3 F9 K1 N2 O5 S3 '
_chemical_formula_sum            'C3 F9 K N2 O5 S3'
_chemical_formula_weight         450.32
_chemical_melting_point          372.6(15)
_chemical_name_common
;
potassium salt of bis (N-
(trifluoromethylsulfonylimino))trifluoro-methanesulfonic acid
;
_chemical_name_systematic
;
potassium salt of bis [N-(trifluoromethylsulfonylimino)]trifluoro-
methanesulfonic acid

;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   'no H atoms'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-18-04
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.385(6)
_cell_length_b                   16.653(4)
_cell_length_c                   7.093(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     2644.1(18)
_computing_cell_refinement
;
CAD-4 software
;
_computing_data_collection
;
CAD-4 software
;
_computing_data_reduction
;
RC93
;
_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
;
SIR92
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Enraf Nonius CAD-4
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2332
_diffrn_reflns_theta_full        24.980
_diffrn_reflns_theta_max         24.980
_diffrn_reflns_theta_min         1.524
_diffrn_standards_decay_%        3.86
_diffrn_standards_interval_count 147
_diffrn_standards_interval_time  '3600 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1760.000
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1658
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1087
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000659
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

0.910 -0.161 0.657 -0.198 0.167
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0831
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0649
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                1087
_reflns_number_total             2332
_reflns_threshold_expression     I>2.50u(I)
_cod_data_source_file            b503286p.txt
_cod_data_source_block           CRYSTALS_cif2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 '98-101 C' was changed to '372.6(15)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P b c n '
_cod_original_formula_sum        ' C3 F9 K1 N2 O5 S3 '
_cod_database_code               7150158