##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
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#                                                                            #
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data_I
_audit_creation_method     'SHELXL-2014/7'
_journal_date_recd_electronic     2017-12-20
_journal_date_accepted     2018-03-15
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2018
_journal_volume     74
_journal_issue      4
_journal_page_first     551
_journal_page_last     554
_journal_paper_category     GI
_journal_paper_doi     10.1107/S2056989018004401
_journal_coeditor_code     WM5433
_publ_contact_author_name     'Jared T. Stritzinger'
_publ_contact_author_address
;
Materials Physics and Applications Division
Associate Directorate for Experimental Physical Sciences
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
;
_publ_contact_author_email     'jstritzinger@lanl.gov'
_publ_contact_author_fax     ?
_publ_contact_author_phone     '505-667-0414'
_publ_section_title
;
Cs[Tf₂N]: a second polymorph with a layered structure
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Stritzinger, Jared T.' .
;
Materials Physics and Applications Division
Associate Directorate for Experimental Physical Sciences
Los Alamos National Laboratory
Los Alamos, New Mexico
87545, USA
;
    'Droessler, Janelle E.' .
;
Materials Physics and Applications Division
Associate Directorate for Experimental Physical Sciences
Los Alamos National Laboratory
Los Alamos, New Mexico
87545, USA
;
    'Scott, Brian L.' .
;
Materials Physics and Applications Division
Associate Directorate for Experimental Physical Sciences
Los Alamos National Laboratory
Los Alamos, New Mexico
87545, USA
;
    'Goff, George S.' .
;
Materials Physics and Applications Division
Associate Directorate for Experimental Physical Sciences
Los Alamos National Laboratory
Los Alamos, New Mexico
87545, USA
;
_publ_section_synopsis
;
The structure of the title ionic liquid is layered, with caesium and oxygen
atoms forming the center of the layers and fluorine atoms forming the surface
of the layers.
;
_chemical_name_systematic
;
Poly[[μ₄-bis[(trifluoromethyl)sulfonyl]imido]caesium(I)]
;
_chemical_name_common     'Cesium Bistriflimide'
_chemical_formula_moiety     '(Cs) [N(SO2CF3)2]'
_chemical_formula_sum     'C2 Cs F6 N O4 S2'
_chemical_formula_iupac     '[Cs (C2 F6 N O4 S2)]'
_chemical_formula_weight     413.06
_chemical_melting_point     399
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/c'
_space_group_name_Hall     '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     11.431(4)
_cell_length_b     6.918(2)
_cell_length_c     13.469(4)
_cell_angle_alpha     90
_cell_angle_beta     103.686(4)
_cell_angle_gamma     90
_cell_volume     1035.0(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     12467
_cell_measurement_theta_min     3.113
_cell_measurement_theta_max     27.503
_cell_measurement_temperature     120(2)
_exptl_crystal_description     'Block'
_exptl_crystal_colour     'Colorless'
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.35
_exptl_crystal_size_min     0.33
_exptl_crystal_density_diffrn     2.651
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not measured'
_exptl_crystal_F_000     768
_exptl_absorpt_coefficient_mu     4.068
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     0.5069
_exptl_absorpt_correction_T_max     0.7456
_exptl_special_details
;
Single crystal data for [Cs][Tf₂N] were collected on a Bruker D8 Quest
diffractometer, with CMOS detector in shutterless mode. The crystal was cooled
to 100 K employing an Oxford Cryostream liquid nitrogen cryostat. The
diffractometer was equipped with graphite monochromatized MoKa (λ= 0.71073
Å) radiation. A hemisphere of data was collected using omega scans and 0.5°
frame widths. Data collection and initial indexing and cell refinement were
handled using APEX II1 (Bruker, 2014)software. Frame integration, including
Lorentz-polarization corrections, and final cell parameter calculations were
carried out using SAINT+ software (Bruker, 2014). The data were corrected for
absorption using redundant reflections and the SADABS (Bruker, 2014)program.
Decay of reflection intensity was not observed as monitored via
analysis of redundant frames. The structure was solved using Direct methods
and difference Fourier techniques.
;
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker Photon 100'
_diffrn_measurement_method     '0.5 wide w/exposures'
_diffrn_detector_area_resol_mean     0
_diffrn_reflns_number     12467
_diffrn_reflns_av_R_equivalents     0.0477
_diffrn_reflns_theta_min     3.113
_diffrn_reflns_theta_max     27.503
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_refine_special_details     ?
_reflns_number_total     2354
_reflns_number_gt     1980
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0317
_refine_ls_R_factor_gt     0.0221
_refine_ls_wR_factor_gt     0.0527
_refine_ls_wR_factor_ref     0.0577
_refine_ls_goodness_of_fit_ref     0.992
_refine_ls_restrained_S_all     0.992
_refine_ls_number_reflns     2354
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0256P)²+1.4815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.835
_refine_diff_density_min     -1.151
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cs' 'Cs' -0.3680 2.1192
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2014)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2014)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker, 2013)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cs Cs1 -0.03866(2) 0.63206(3) 0.14267(2) 0.01618(7) Uani d 1 . .
    S S1 -0.19100(7) 1.13281(11) 0.03845(6) 0.01796(16) Uani d 1 . .
    S S2 -0.19461(7) 0.61691(11) 0.37165(6) 0.01711(16) Uani d 1 . .
    F F3 -0.3349(2) 1.3866(4) 0.0842(2) 0.0490(7) Uani d 1 . .
    O O1 -0.1407(2) 1.0987(4) 0.14485(18) 0.0335(6) Uani d 1 . .
    F F6 -0.4204(2) 0.5355(4) 0.29152(18) 0.0473(7) Uani d 1 . .
    F F2 -0.4023(2) 1.0936(4) 0.0776(2) 0.0523(7) Uani d 1 . .
    F F1 -0.4044(2) 1.2485(4) -0.06094(18) 0.0451(6) Uani d 1 . .
    F F5 -0.3425(2) 0.7475(4) 0.21036(16) 0.0419(6) Uani d 1 . .
    O O4 -0.1614(2) 0.4598(4) 0.31460(17) 0.0282(6) Uani d 1 . .
    F F4 -0.3890(2) 0.8228(4) 0.3522(2) 0.0512(7) Uani d 1 . .
    N N1 -0.2092(3) 0.5687(4) 0.48229(19) 0.0198(6) Uani d 1 . .
    O O2 -0.1390(2) 1.2826(4) -0.01035(19) 0.0301(6) Uani d 1 . .
    O O3 -0.1285(2) 0.7926(4) 0.3755(2) 0.0355(6) Uani d 1 . .
    C C2 -0.3470(3) 0.6835(6) 0.3026(3) 0.0286(8) Uani d 1 . .
    C C1 -0.3433(3) 1.2186(5) 0.0345(3) 0.0284(8) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cs1 O2 3_575 3.060(2) ?
    Cs1 O3 2_545 3.074(3) ?
    Cs1 O1 2_545 3.110(2) ?
    Cs1 O4 2 3.174(3) ?
    Cs1 O2 1_545 3.208(2) ?
    Cs1 O4 . 3.207(2) ?
    Cs1 N1 4_575 3.280(3) ?
    Cs1 O1 . 3.435(3) ?
    Cs1 O3 4_575 3.539(3) ?
    Cs1 O3 . 3.694(3) ?
    Cs1 F3 1_545 3.703(3) ?
    Cs1 S2 . 3.9118(12) ?
    S1 O1 . 1.432(2) ?
    S1 O2 . 1.430(3) ?
    S1 N1 4_575 1.576(3) ?
    S1 C1 . 1.828(4) ?
    S1 Cs1 1_565 3.9719(12) ?
    S2 O3 . 1.426(3) ?
    S2 O4 . 1.433(2) ?
    S2 N1 . 1.574(3) ?
    S2 C2 . 1.829(4) ?
    S2 Cs1 4_576 4.0548(12) ?
    F3 C1 . 1.333(4) ?
    F3 Cs1 1_565 3.703(3) ?
    O1 Cs1 2 3.110(2) ?
    F6 C2 . 1.310(5) ?
    F2 C1 . 1.314(5) ?
    F1 C1 . 1.326(4) ?
    F5 C2 . 1.331(4) ?
    O4 Cs1 2_545 3.175(3) ?
    F4 C2 . 1.326(5) ?
    N1 S1 4_576 1.576(3) ?
    N1 Cs1 4_576 3.280(3) ?
    O2 Cs1 3_575 3.060(2) ?
    O2 Cs1 1_565 3.208(2) ?
    O3 Cs1 2 3.074(3) ?
    O3 Cs1 4_576 3.539(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 Cs1 O3 3_575 2_545 65.81(8) ?
    O2 Cs1 O1 3_575 2_545 99.58(7) ?
    O3 Cs1 O1 2_545 2_545 74.33(7) ?
    O2 Cs1 O4 3_575 2 54.48(6) ?
    O3 Cs1 O4 2_545 2 97.22(8) ?
    O1 Cs1 O4 2_545 2 66.20(7) ?
    O2 Cs1 O2 3_575 1_545 87.52(7) ?
    O3 Cs1 O2 2_545 1_545 60.48(7) ?
    O1 Cs1 O2 2_545 1_545 126.37(7) ?
    O4 Cs1 O2 2 1_545 141.95(6) ?
    O2 Cs1 O4 3_575 . 162.97(7) ?
    O3 Cs1 O4 2_545 . 99.20(7) ?
    O1 Cs1 O4 2_545 . 67.27(7) ?
    O4 Cs1 O4 2 . 123.62(5) ?
    O2 Cs1 O4 1_545 . 91.89(7) ?
    O2 Cs1 N1 3_575 4_575 82.39(7) ?
    O3 Cs1 N1 2_545 4_575 135.52(7) ?
    O1 Cs1 N1 2_545 4_575 144.35(7) ?
    O4 Cs1 N1 2 4_575 87.65(7) ?
    O2 Cs1 N1 1_545 4_575 89.20(7) ?
    O4 Cs1 N1 . 4_575 114.62(7) ?
    O2 Cs1 O1 3_575 . 95.58(7) ?
    O3 Cs1 O1 2_545 . 159.64(7) ?
    O1 Cs1 O1 2_545 . 102.31(7) ?
    O4 Cs1 O1 2 . 63.81(7) ?
    O2 Cs1 O1 1_545 . 130.03(7) ?
    O4 Cs1 O1 . . 97.80(6) ?
    N1 Cs1 O1 4_575 . 42.47(6) ?
    O2 Cs1 O3 3_575 4_575 56.78(7) ?
    O3 Cs1 O3 2_545 4_575 93.89(6) ?
    O1 Cs1 O3 2_545 4_575 156.36(7) ?
    O4 Cs1 O3 2 4_575 95.87(6) ?
    O2 Cs1 O3 1_545 4_575 58.95(7) ?
    O4 Cs1 O3 . 4_575 135.86(7) ?
    N1 Cs1 O3 4_575 4_575 41.69(6) ?
    O1 Cs1 O3 . 4_575 81.53(6) ?
    O2 Cs1 O3 3_575 . 142.43(6) ?
    O3 Cs1 O3 2_545 . 126.88(6) ?
    O1 Cs1 O3 2_545 . 59.74(7) ?
    O4 Cs1 O3 2 . 87.95(6) ?
    O2 Cs1 O3 1_545 . 130.02(6) ?
    O4 Cs1 O3 . . 40.70(6) ?
    N1 Cs1 O3 4_575 . 97.36(7) ?
    O1 Cs1 O3 . . 63.07(6) ?
    O3 Cs1 O3 4_575 . 138.32(6) ?
    O2 Cs1 F3 3_575 1_545 131.63(6) ?
    O3 Cs1 F3 2_545 1_545 100.78(7) ?
    O1 Cs1 F3 2_545 1_545 122.16(7) ?
    O4 Cs1 F3 2 1_545 161.69(6) ?
    O2 Cs1 F3 1_545 1_545 49.29(6) ?
    O4 Cs1 F3 . 1_545 56.56(7) ?
    N1 Cs1 F3 4_575 1_545 77.18(7) ?
    O1 Cs1 F3 . 1_545 97.90(6) ?
    O3 Cs1 F3 4_575 1_545 79.67(6) ?
    O3 Cs1 F3 . 1_545 83.94(6) ?
    O2 Cs1 S2 3_575 . 162.46(5) ?
    O3 Cs1 S2 2_545 . 116.76(6) ?
    O1 Cs1 S2 2_545 . 66.21(6) ?
    O4 Cs1 S2 2 . 108.62(4) ?
    O2 Cs1 S2 1_545 . 109.03(5) ?
    O4 Cs1 S2 . . 20.30(5) ?
    N1 Cs1 S2 4_575 . 103.02(5) ?
    O1 Cs1 S2 . . 78.43(4) ?
    O3 Cs1 S2 4_575 . 136.79(5) ?
    O3 Cs1 S2 . . 21.36(4) ?
    F3 Cs1 S2 1_545 . 65.85(4) ?
    O1 S1 O2 . . 117.87(17) ?
    O1 S1 N1 . 4_575 108.10(16) ?
    O2 S1 N1 . 4_575 116.27(14) ?
    O1 S1 C1 . . 103.70(16) ?
    O2 S1 C1 . . 104.35(17) ?
    N1 S1 C1 4_575 . 104.86(16) ?
    O1 S1 Cs1 . 1_565 75.58(12) ?
    O2 S1 Cs1 . 1_565 48.47(10) ?
    N1 S1 Cs1 4_575 1_565 159.36(11) ?
    C1 S1 Cs1 . 1_565 93.60(12) ?
    O1 S1 Cs1 . . 57.66(12) ?
    O2 S1 Cs1 . . 126.74(12) ?
    N1 S1 Cs1 4_575 . 52.89(10) ?
    C1 S1 Cs1 . . 128.83(13) ?
    Cs1 S1 Cs1 1_565 . 120.90(3) ?
    O3 S2 O4 . . 117.41(17) ?
    O3 S2 N1 . . 108.66(16) ?
    O4 S2 N1 . . 116.61(14) ?
    O3 S2 C2 . . 103.71(17) ?
    O4 S2 C2 . . 105.06(17) ?
    N1 S2 C2 . . 103.49(16) ?
    O3 S2 Cs1 . . 70.70(12) ?
    O4 S2 Cs1 . . 50.92(10) ?
    N1 S2 Cs1 . . 157.27(11) ?
    C2 S2 Cs1 . . 98.57(12) ?
    O3 S2 Cs1 . 4_576 59.03(12) ?
    O4 S2 Cs1 . 4_576 133.75(11) ?
    N1 S2 Cs1 . 4_576 50.27(10) ?
    C2 S2 Cs1 . 4_576 120.87(13) ?
    Cs1 S2 Cs1 . 4_576 120.87(3) ?
    C1 F3 Cs1 . 1_565 117.4(2) ?
    S1 O1 Cs1 . 2 158.44(17) ?
    S1 O1 Cs1 . . 101.72(13) ?
    Cs1 O1 Cs1 2 . 85.77(6) ?
    S2 O4 Cs1 . 2_545 135.68(14) ?
    S2 O4 Cs1 . . 108.79(12) ?
    Cs1 O4 Cs1 2_545 . 88.69(6) ?
    S2 N1 S1 . 4_576 127.60(17) ?
    S2 N1 Cs1 . 4_576 108.07(13) ?
    S1 N1 Cs1 4_576 4_576 104.58(12) ?
    S1 O2 Cs1 . 3_575 144.39(15) ?
    S1 O2 Cs1 . 1_565 112.04(12) ?
    Cs1 O2 Cs1 3_575 1_565 92.48(7) ?
    S2 O3 Cs1 . 2 169.31(18) ?
    S2 O3 Cs1 . 4_576 100.76(13) ?
    Cs1 O3 Cs1 2 4_576 86.11(6) ?
    S2 O3 Cs1 . . 87.94(13) ?
    Cs1 O3 Cs1 2 . 81.90(6) ?
    Cs1 O3 Cs1 4_576 . 146.66(8) ?
    F6 C2 F5 . . 108.6(3) ?
    F6 C2 F4 . . 109.1(3) ?
    F5 C2 F4 . . 109.1(3) ?
    F6 C2 S2 . . 111.6(3) ?
    F5 C2 S2 . . 108.4(2) ?
    F4 C2 S2 . . 110.0(3) ?
    F2 C1 F1 . . 108.9(3) ?
    F2 C1 F3 . . 109.5(3) ?
    F1 C1 F3 . . 108.0(3) ?
    F2 C1 S1 . . 111.0(3) ?
    F1 C1 S1 . . 111.0(3) ?
    F3 C1 S1 . . 108.3(3) ?
