#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000148.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_4000148
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0107777
_journal_year                    2002
_chemical_formula_sum            'C14 H28 F6 N2 O4 S2'
_chemical_formula_weight         466.50
_chemical_melting_point          105
_chemical_name_systematic
;
 N,N,N,N-tetrakis(n-propyl)ammonium bis(trifluoromethylsulphonyl)amide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.620(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7417(1)
_cell_length_b                   22.8615(3)
_cell_length_c                   10.0251(1)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2213.0(8)
_diffrn_ambient_temperature      173(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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22977
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.311
_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    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0464
_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)+(0.0443P)²+1.0568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                3800
_reflns_number_total             5483
_reflns_threshold_expression     >2sigma(I)
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.75188(6) 0.21636(2) 0.21813(5) 0.03898(15) Uani 1 1 d . . .
F1 F 0.83783(16) 0.20655(8) -0.01760(15) 0.0801(5) Uani 1 1 d . . .
O1 O 0.89169(18) 0.22130(7) 0.27900(17) 0.0623(5) Uani 1 1 d . . .
N1 N 0.27036(14) 0.12400(6) 0.03933(14) 0.0265(3) Uani 1 1 d . . .
C1 C 0.2503(3) 0.09279(12) 0.1699(3) 0.0328(6) Uani 0.718(3) 1 d P A 1
H1A H 0.1672 0.1095 0.2027 0.039 Uiso 0.718(3) 1 calc PR A 1
H1B H 0.2300 0.0512 0.1484 0.039 Uiso 0.718(3) 1 calc PR A 1
S2 S 0.78007(5) 0.09507(2) 0.20531(5) 0.03572(14) Uani 1 1 d . . .
F2 F 0.63066(14) 0.23768(7) -0.02553(14) 0.0667(4) Uani 1 1 d . . .
O2 O 0.6496(2) 0.25326(7) 0.26328(17) 0.0626(5) Uani 1 1 d . . .
N2 N 0.69069(16) 0.15244(7) 0.20310(16) 0.0326(4) Uani 1 1 d . . .
C2 C 0.3682(3) 0.09508(14) 0.2839(3) 0.0426(7) Uani 0.718(3) 1 d P A 1
H2A H 0.4515 0.0768 0.2547 0.051 Uiso 0.718(3) 1 calc PR A 1
H2B H 0.3905 0.1364 0.3072 0.051 Uiso 0.718(3) 1 calc PR A 1
F3 F 0.7997(2) 0.29378(8) 0.04197(19) 0.1010(7) Uani 1 1 d . . .
O3 O 0.91113(16) 0.09991(8) 0.16000(16) 0.0574(4) Uani 1 1 d . . .
C3 C 0.3314(3) 0.06396(12) 0.4044(2) 0.0596(7) Uani 1 1 d . . .
H3A H 0.4094 0.0660 0.4768 0.089 Uiso 1 1 calc R A 1
H3B H 0.3106 0.0229 0.3816 0.089 Uiso 1 1 calc R A 1
H3C H 0.2499 0.0825 0.4342 0.089 Uiso 1 1 calc R A 1
F4 F 0.90827(19) 0.11400(8) 0.44785(15) 0.0840(5) Uani 1 1 d . . .
O4 O 0.68993(17) 0.04890(7) 0.15377(19) 0.0614(5) Uani 1 1 d . . .
C4 C 0.1379(2) 0.12320(12) -0.0552(3) 0.0290(6) Uani 0.718(3) 1 d P A 1
H4A H 0.1494 0.1486 -0.1328 0.035 Uiso 0.718(3) 1 calc PR A 1
H4B H 0.0645 0.1407 -0.0085 0.035 Uiso 0.718(3) 1 calc PR A 1
F5 F 0.70954(18) 0.07619(8) 0.44555(17) 0.0855(5) Uani 1 1 d . . .
C5 C 0.0885(3) 0.06425(14) -0.1083(3) 0.0383(7) Uani 0.718(3) 1 d P A 1
H5A H 0.1587 0.0473 -0.1600 0.046 Uiso 0.718(3) 1 calc PR A 1
H5B H 0.0801 0.0379 -0.0314 0.046 Uiso 0.718(3) 1 calc PR A 1
F6 F 0.87745(18) 0.02380(7) 0.39630(16) 0.0798(5) Uani 1 1 d . . .
C6 C -0.0485(2) 0.06648(12) -0.1972(2) 0.0553(6) Uani 1 1 d . . .
H6A H -0.0743 0.0270 -0.2295 0.083 Uiso 1 1 calc R A 1
H6B H -0.0409 0.0921 -0.2742 0.083 Uiso 1 1 calc R A 1
H6C H -0.1195 0.0818 -0.1459 0.083 Uiso 1 1 calc R A 1
C7 C 0.3172(3) 0.18715(11) 0.0683(3) 0.0322(6) Uani 0.718(3) 1 d P A 1
H7A H 0.4086 0.1866 0.1249 0.039 Uiso 0.718(3) 1 calc PR A 1
H7B H 0.3297 0.2063 -0.0179 0.039 Uiso 0.718(3) 1 calc PR A 1
C8 C 0.2186(5) 0.22375(17) 0.1382(4) 0.0477(9) Uani 0.718(3) 1 d P A 1
H8A H 0.1244 0.2200 0.0882 0.057 Uiso 0.718(3) 1 calc PR A 1
H8B H 0.2162 0.2078 0.2296 0.057 Uiso 0.718(3) 1 calc PR A 1
C9 C 0.2543(5) 0.28571(11) 0.1497(3) 0.1003(13) Uani 1 1 d . . .
H9A H 0.1855 0.3063 0.1952 0.150 Uiso 1 1 calc R A 1
H9B H 0.2552 0.3023 0.0597 0.150 Uiso 1 1 calc R A 1
H9C H 0.3461 0.2901 0.2020 0.150 Uiso 1 1 calc R A 1
C10 C 0.3877(3) 0.09259(12) -0.0211(3) 0.0296(6) Uani 0.718(3) 1 d P A 1
H10A H 0.4743 0.0970 0.0419 0.036 Uiso 0.718(3) 1 calc PR A 1
H10B H 0.3657 0.0503 -0.0274 0.036 Uiso 0.718(3) 1 calc PR A 1
C11 C 0.4143(3) 0.11369(16) -0.1587(3) 0.0377(7) Uani 0.718(3) 1 d P A 1
H11A H 0.3308 0.1067 -0.2245 0.045 Uiso 0.718(3) 1 calc PR A 1
H11B H 0.4323 0.1563 -0.1551 0.045 Uiso 0.718(3) 1 calc PR A 1
C12 C 0.5340(3) 0.08319(13) -0.2037(3) 0.0626(7) Uani 1 1 d . . .
H12A H 0.5479 0.0974 -0.2932 0.094 Uiso 1 1 calc R A 1
H12B H 0.5161 0.0410 -0.2078 0.094 Uiso 1 1 calc R A 1
H12C H 0.6173 0.0910 -0.1400 0.094 Uiso 1 1 calc R A 1
C13 C 0.7550(2) 0.23960(11) 0.0438(2) 0.0501(6) Uani 1 1 d . . .
C14 C 0.8205(3) 0.07662(11) 0.3842(2) 0.0514(6) Uani 1 1 d . . .
C1' C 0.3366(9) 0.0999(3) 0.1677(7) 0.0315(16) Uani 0.282(3) 1 d P A 2
H1'1 H 0.4186 0.1244 0.1981 0.038 Uiso 0.282(3) 1 calc PR A 2
H1'2 H 0.3712 0.0604 0.1494 0.038 Uiso 0.282(3) 1 calc PR A 2
C2' C 0.2545(8) 0.0947(3) 0.2827(7) 0.0392(18) Uani 0.282(3) 1 d P A 2
H2'1 H 0.1682 0.0729 0.2524 0.047 Uiso 0.282(3) 1 calc PR A 2
H2'2 H 0.2281 0.1343 0.3097 0.047 Uiso 0.282(3) 1 calc PR A 2
C4' C 0.1509(6) 0.0817(3) -0.0213(7) 0.0261(15) Uani 0.282(3) 1 d P A 2
H4'1 H 0.1912 0.0422 -0.0286 0.031 Uiso 0.282(3) 1 calc PR A 2
H4'2 H 0.0830 0.0790 0.0437 0.031 Uiso 0.282(3) 1 calc PR A 2
C5' C 0.0726(7) 0.0977(4) -0.1580(8) 0.0358(17) Uani 0.282(3) 1 d P A 2
H5'1 H 0.0493 0.1398 -0.1571 0.043 Uiso 0.282(3) 1 calc PR A 2
H5'2 H 0.1354 0.0919 -0.2269 0.043 Uiso 0.282(3) 1 calc PR A 2
C7' C 0.1963(7) 0.1831(3) 0.0621(7) 0.0273(15) Uani 0.282(3) 1 d P A 2
H7'1 H 0.1525 0.1980 -0.0261 0.033 Uiso 0.282(3) 1 calc PR A 2
H7'2 H 0.1215 0.1756 0.1179 0.033 Uiso 0.282(3) 1 calc PR A 2
C8' C 0.2896(10) 0.2296(4) 0.1289(10) 0.039(2) Uani 0.282(3) 1 d P A 2
H8'1 H 0.3258 0.2139 0.2187 0.047 Uiso 0.282(3) 1 calc PR A 2
H8'2 H 0.3695 0.2315 0.0776 0.047 Uiso 0.282(3) 1 calc PR A 2
C10' C 0.3679(6) 0.1346(3) -0.0609(7) 0.0273(15) Uani 0.282(3) 1 d P A 2
H10C H 0.4449 0.1594 -0.0186 0.033 Uiso 0.282(3) 1 calc PR A 2
H10D H 0.3186 0.1567 -0.1376 0.033 Uiso 0.282(3) 1 calc PR A 2
C11' C 0.4284(7) 0.0796(4) -0.1146(8) 0.0353(17) Uani 0.282(3) 1 d P A 2
H11C H 0.4672 0.0559 -0.0358 0.042 Uiso 0.282(3) 1 calc PR A 2
H11D H 0.3502 0.0569 -0.1624 0.042 Uiso 0.282(3) 1 calc PR A 2
