#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000146.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_4000146
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0107777
_journal_year                    2002
_chemical_formula_sum            'C8 H14 F6 N2 O4 S2'
_chemical_formula_weight         380.33
_chemical_melting_point          132
_chemical_name_systematic
;
 N,N-Dimethylpyrrolidinium 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                 98.785(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5034(2)
_cell_length_b                   13.8305(4)
_cell_length_c                   12.8083(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1488.66(7)
_diffrn_ambient_temperature      123(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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       11
_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            19538
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.441
_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    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0367
_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)+(0.0278P)²+0.8804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                2634
_reflns_number_total             3508
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4000146
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 0.80566(5) 0.29968(3) 0.75258(4) 0.02315(12) Uani 1 1 d . . .
F1 F 0.76523(17) 0.30636(9) 0.95084(10) 0.0482(4) Uani 1 1 d . . .
O1 O 0.78296(17) 0.36890(10) 0.66935(11) 0.0355(4) Uani 1 1 d . . .
N1 N 1.26812(16) 0.34497(11) 0.49220(11) 0.0189(3) Uani 1 1 d . . .
C1 C 1.2945(2) 0.24979(14) 0.43989(15) 0.0243(4) Uani 1 1 d . . .
S2 S 0.67481(5) 0.11793(3) 0.78139(4) 0.02141(12) Uani 1 1 d . . .
F2 F 0.61160(16) 0.40090(10) 0.84999(11) 0.0500(4) Uani 1 1 d . . .
O2 O 0.96135(15) 0.26203(10) 0.78594(12) 0.0342(3) Uani 1 1 d . . .
N2 N 0.66731(17) 0.22241(11) 0.73190(12) 0.0226(3) Uani 1 1 d . . .
C2 C 1.2791(4) 0.17310(17) 0.5223(2) 0.0412(6) Uani 1 1 d . . .
F3 F 0.85820(18) 0.43673(10) 0.89279(13) 0.0587(4) Uani 1 1 d . . .
O3 O 0.51591(16) 0.08638(10) 0.78535(11) 0.0324(3) Uani 1 1 d . . .
C3 C 1.2021(3) 0.22178(16) 0.60862(19) 0.0349(5) Uani 1 1 d . . .
F4 F 0.74477(16) -0.04976(8) 0.70931(9) 0.0387(3) Uani 1 1 d . . .
O4 O 0.79281(17) 0.10091(10) 0.87158(10) 0.0310(3) Uani 1 1 d . . .
C4 C 1.1477(2) 0.31950(15) 0.56303(16) 0.0266(4) Uani 1 1 d . . .
F5 F 0.63849(14) 0.04799(8) 0.58841(9) 0.0341(3) Uani 1 1 d . . .
C5 C 1.4210(2) 0.37780(16) 0.55576(18) 0.0285(4) Uani 1 1 d . . .
F6 F 0.88182(14) 0.06775(9) 0.65914(10) 0.0401(3) Uani 1 1 d . . .
C6 C 1.2061(3) 0.42190(16) 0.41499(18) 0.0304(5) Uani 1 1 d . . .
C7 C 0.7569(2) 0.36485(15) 0.86792(17) 0.0327(5) Uani 1 1 d . . .
C8 C 0.7385(2) 0.04248(14) 0.67814(15) 0.0257(4) Uani 1 1 d . . .
H1A H 1.213(3) 0.2450(16) 0.3833(18) 0.036(6) Uiso 1 1 d . . .
H2A H 1.217(3) 0.123(2) 0.488(2) 0.069(9) Uiso 1 1 d . . .
H3A H 1.118(3) 0.1835(18) 0.6286(19) 0.050(7) Uiso 1 1 d . . .
H4A H 1.047(3) 0.3148(15) 0.5205(16) 0.028(5) Uiso 1 1 d . . .
H5A H 1.461(2) 0.3260(17) 0.6034(17) 0.034(6) Uiso 1 1 d . . .
H6A H 1.282(2) 0.4323(15) 0.3695(17) 0.030(6) Uiso 1 1 d . . .
H1B H 1.391(2) 0.2512(15) 0.4158(16) 0.027(5) Uiso 1 1 d . . .
H2B H 1.374(4) 0.149(2) 0.548(2) 0.064(9) Uiso 1 1 d . . .
H3B H 1.275(3) 0.2286(17) 0.670(2) 0.044(7) Uiso 1 1 d . . .
H4B H 1.143(2) 0.3725(16) 0.6113(18) 0.034(6) Uiso 1 1 d . . .
H5B H 1.493(3) 0.3891(16) 0.5058(18) 0.033(6) Uiso 1 1 d . . .
H6B H 1.191(3) 0.4806(17) 0.4539(18) 0.038(6) Uiso 1 1 d . . .
H5C H 1.398(3) 0.4337(17) 0.5931(18) 0.034(6) Uiso 1 1 d . . .
H6C H 1.105(3) 0.3999(17) 0.3736(19) 0.045(7) Uiso 1 1 d . . .
