The molecular structure of N-fluorobis(trifluoromethanesulfonyl)imide, NF(SO(2)CF(3))(2), as studied in the gas phase by electron diffraction restrained by ab initio calculations.
Hnyk, Drahomír; Brain, Paul T.; Rankin, David W. H.; Robertson, Heather E.; Smart, Bruce A.; Banks, R. Eric; Murtagh, Vincent; Dalton transactions (Cambridge, England : 2003)  (2007) 265–271; doi:10.1039/b612318j

data_7004880
_publ_section_title
;
 The molecular structure of N-fluorobis(trifluoromethanesulfonyl)imide,
 NF(SO(2)CF(3))(2), as studied in the gas phase by electron diffraction
 restrained by ab initio calculations.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              265
_journal_page_last               271
_journal_paper_doi               10.1039/b612318j
_journal_year                    2007
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C2 H0 N1 S2 F7 O4 '
_chemical_formula_sum            'C2 H0 F7 N O4 S2'
_chemical_formula_weight         299.13
_chemical_melting_point          197
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_primary     direct
_audit_creation_date             97-02-12
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   6.753(2)
_cell_length_b                   18.304(6)
_cell_length_c                   7.371(2)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     911.1(5)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4 (Stoe and Cie, 1990a)'
_computing_data_reduction        'Stoe REDU4 (Stoe and Cie, 1990b)'
_computing_molecular_graphics
;
CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Stoe Stadi-4 diffractometer'
_diffrn_measurement_method       omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5076
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    2.18
_exptl_crystal_description       ' cylinder '
_exptl_crystal_F_000             585.37
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.86
_refine_ls_abs_structure_details ' from Flack enantiopole 0.0(2)'
_refine_ls_extinction_coef       6.8(192)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.1075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1751
_refine_ls_R_factor_obs          0.0745
_refine_ls_shift/esd_max         0.005595
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0794
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_observed          1751
_reflns_number_total             2458
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            b612318j.txt
_cod_data_source_block           ed2275
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' 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 
;
_cod_original_cell_volume        911.1
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        ' C2 H0 N1 S2 F7 O4 '
_cod_database_code               7004880