#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000145.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_4000145
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0107777
_journal_year                    2002
_chemical_formula_sum            'C8 H12 F6 N2 O4 S2'
_chemical_formula_weight         378.32
_chemical_melting_point          113
_chemical_name_systematic
;
 N-Methyl-1-methylpyrroliden-1-ium 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                 103.979(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1121(2)
_cell_length_b                   14.5315(5)
_cell_length_c                   12.8176(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1466.20(7)
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Enraf Nonius CCD'
_diffrn_measurement_method       '1 deg scan 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3628
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0520P)²+2.0331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                2367
_reflns_number_total             3628
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4000145
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 0.44757(10) 0.14395(5) 0.73892(6) 0.0370(2) Uani 1 1 d . . .
F1 F 0.2737(3) 0.40482(15) 0.7142(2) 0.0649(6) Uani 1 1 d . . .
O1 O 0.5852(4) 0.37769(19) 0.8845(2) 0.0736(9) Uani 1 1 d . . .
N1 N 0.8369(6) 0.1979(4) 0.5382(3) 0.0441(14) Uani 0.652(7) 1 d P A 1
C1 C 0.7097(4) 0.2172(3) 0.4753(3) 0.0458(8) Uani 1 1 d . . .
S2 S 0.56425(10) 0.32222(6) 0.79048(7) 0.0411(2) Uani 1 1 d . . .
F2 F 0.3794(3) 0.34296(18) 0.59530(17) 0.0731(7) Uani 1 1 d . . .
O2 O 0.7070(3) 0.30502(19) 0.7477(3) 0.0643(8) Uani 1 1 d . . .
N2 N 0.4554(3) 0.23593(16) 0.80471(19) 0.0341(6) Uani 1 1 d . . .
C2 C 0.6002(8) 0.1328(5) 0.4292(5) 0.064(2) Uani 0.652(7) 1 d P A 1
H2A H 0.4913 0.1323 0.4512 0.077 Uiso 0.652(7) 1 calc PR A 1
H2B H 0.5769 0.1307 0.3498 0.077 Uiso 0.652(7) 1 calc PR A 1
F3 F 0.5578(4) 0.05822(17) 0.92185(19) 0.0787(8) Uani 1 1 d . . .
O3 O 0.2885(3) 0.10118(17) 0.7330(2) 0.0633(8) Uani 1 1 d . . .
C3 C 0.7138(6) 0.0547(3) 0.4801(4) 0.0697(12) Uani 1 1 d . . .
H3A H 0.7545 0.0202 0.4245 0.084 Uiso 1 1 calc R A 1
H3B H 0.6508 0.0118 0.5163 0.084 Uiso 1 1 calc R A 1
F4 F 0.6027(3) -0.01196(15) 0.7851(2) 0.0729(7) Uani 1 1 d . . .
O4 O 0.5099(4) 0.14785(18) 0.64410(19) 0.0617(7) Uani 1 1 d . . .
C4 C 0.8658(10) 0.0971(5) 0.5628(7) 0.0609(19) Uani 0.652(7) 1 d P A 1
H4A H 0.8613 0.0826 0.6375 0.073 Uiso 0.652(7) 1 calc PR A 1
H4B H 0.9758 0.0761 0.5507 0.073 Uiso 0.652(7) 1 calc PR A 1
F5 F 0.7538(3) 0.10517(16) 0.8503(2) 0.0699(7) Uani 1 1 d . . .
C5 C 0.6456(11) 0.3096(6) 0.4412(7) 0.086(3) Uani 0.652(7) 1 d P A 1
H5A H 0.7289 0.3557 0.4763 0.128 Uiso 0.652(7) 1 calc PR A 1
H5B H 0.5382 0.3198 0.4616 0.128 Uiso 0.652(7) 1 calc PR A 1
H5C H 0.6269 0.3150 0.3630 0.128 Uiso 0.652(7) 1 calc PR A 1
F6 F 0.4876(3) 0.46904(17) 0.6731(3) 0.0899(9) Uani 1 1 d . . .
C6 C 0.9769(6) 0.2548(4) 0.5944(4) 0.0727(13) Uani 1 1 d . . .
H6A H 1.0622 0.2162 0.6419 0.109 Uiso 1 1 calc R A 1
H6B H 0.9348 0.3011 0.6373 0.109 Uiso 1 1 calc R A 1
H6C H 1.0283 0.2857 0.5421 0.109 Uiso 1 1 calc R A 1
C7 C 0.4182(5) 0.3887(3) 0.6876(3) 0.0504(9) Uiso 1 1 d . . .
C8 C 0.5989(5) 0.0703(3) 0.8292(3) 0.0479(8) Uiso 1 1 d . . .
N1' N 0.7691(13) 0.1429(7) 0.5032(7) 0.051(3) Uani 0.348(7) 1 d P A 2
C2' C 0.8342(15) 0.2945(8) 0.5395(9) 0.055(3) Uani 0.348(7) 1 d P A 2
H2C H 0.8607 0.3399 0.4883 0.066 Uiso 0.348(7) 1 calc PR A 2
H2D H 0.7785 0.3272 0.5894 0.066 Uiso 0.348(7) 1 calc PR A 2
C4' C 0.9409(14) 0.1413(11) 0.6012(9) 0.062(4) Uani 0.348(7) 1 d P A 2
H4C H 1.0326 0.1032 0.5847 0.075 Uiso 0.348(7) 1 calc PR A 2
H4D H 0.9187 0.1225 0.6707 0.075 Uiso 0.348(7) 1 calc PR A 2
C5' C 0.5657(15) 0.2379(11) 0.4003(8) 0.061(4) Uani 0.348(7) 1 d P A 2
H5D H 0.5078 0.1809 0.3713 0.092 Uiso 0.348(7) 1 calc PR A 2
H5E H 0.5947 0.2731 0.3419 0.092 Uiso 0.348(7) 1 calc PR A 2
H5F H 0.4907 0.2747 0.4333 0.092 Uiso 0.348(7) 1 calc PR A 2
