#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000147.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000147
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0107777
_journal_year                    2002
_chemical_formula_sum            'C5 H10 F6 N2 O4 S2'
_chemical_formula_weight         340.27
_chemical_melting_point          80.0(10)
_chemical_name_systematic
;
 N,N,N-Trimethylammonium bis(trifluoromethylsulphonyl)amide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.552(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6084(1)
_cell_length_b                   14.2150(3)
_cell_length_c                   12.5086(3)
_cell_measurement_temperature    133(2)
_cell_volume                     1296.8(4)
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Enraf Nonius CCD'
_diffrn_measurement_method       '1 deg scans in phi and omega'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17121
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0441P)²+0.3281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                2710
_reflns_number_total             3188
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '79-81' was changed to '80.0(10)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4000147
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.79742(5) 0.19911(2) 0.74679(3) 0.02258(11) Uani 1 1 d . . .
S2 S 0.69948(5) 0.38282(2) 0.78438(3) 0.02196(10) Uani 1 1 d . . .
F1 F 0.78380(14) 0.18969(7) 0.95248(8) 0.0388(2) Uani 1 1 d . . .
F2 F 0.57119(14) 0.11180(7) 0.83645(9) 0.0421(3) Uani 1 1 d . . .
F3 F 0.84725(17) 0.05831(7) 0.88583(10) 0.0508(3) Uani 1 1 d . . .
F4 F 0.92306(13) 0.41433(7) 0.66437(9) 0.0391(2) Uani 1 1 d . . .
F5 F 0.80794(14) 0.53923(7) 0.71646(9) 0.0434(3) Uani 1 1 d . . .
F6 F 0.64263(15) 0.45354(7) 0.58379(8) 0.0412(2) Uani 1 1 d . . .
O1 O 0.98739(13) 0.22423(7) 0.78930(9) 0.0265(2) Uani 1 1 d . . .
O2 O 0.74451(15) 0.13649(8) 0.65385(9) 0.0331(3) Uani 1 1 d . . .
O3 O 0.85445(15) 0.38710(7) 0.88173(9) 0.0294(2) Uani 1 1 d . . .
O4 O 0.53220(15) 0.42536(8) 0.78890(10) 0.0325(3) Uani 1 1 d . . .
N1 N 1.22450(17) 0.32459(9) 0.97745(10) 0.0259(3) Uani 1 1 d . . .
N2 N 0.65635(16) 0.28319(9) 0.72716(10) 0.0254(3) Uani 1 1 d . . .
C1 C 1.1868(3) 0.29797(19) 1.08357(15) 0.0477(5) Uani 1 1 d . . .
C2 C 1.3625(2) 0.26198(13) 0.95003(16) 0.0355(4) Uani 1 1 d . . .
C3 C 1.2815(3) 0.42511(13) 0.97885(19) 0.0428(4) Uani 1 1 d . . .
C4 C 0.7470(2) 0.13559(11) 0.86215(14) 0.0303(3) Uani 1 1 d . . .
C5 C 0.7717(2) 0.45132(11) 0.68043(13) 0.0291(3) Uani 1 1 d . . .
H1 H 1.128(3) 0.3193(12) 0.9285(15) 0.027(4) Uiso 1 1 d . . .
H2 H 1.367(3) 0.2799(15) 0.8745(18) 0.051(6) Uiso 1 1 d . . .
H3 H 1.312(3) 0.1994(17) 0.9478(18) 0.055(6) Uiso 1 1 d . . .
H4 H 1.472(3) 0.2669(16) 1.0050(18) 0.051(6) Uiso 1 1 d . . .
H5 H 1.152(3) 0.2314(19) 1.0770(19) 0.059(7) Uiso 1 1 d . . .
H6 H 1.090(3) 0.3407(16) 1.0932(17) 0.051(6) Uiso 1 1 d . . .
H7 H 1.296(3) 0.3058(15) 1.1391(18) 0.054(6) Uiso 1 1 d . . .
H8 H 1.398(3) 0.4278(15) 1.0402(18) 0.052(6) Uiso 1 1 d . . .
H9 H 1.298(3) 0.4345(16) 0.9002(19) 0.056(6) Uiso 1 1 d . . .
H10 H 1.186(3) 0.4634(15) 0.9951(17) 0.048(5) Uiso 1 1 d . . .
