##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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 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. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2010-01-26
_journal_date_accepted     2010-01-27
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      3
_journal_page_first     o506
_journal_page_last     o507
_journal_paper_category     QO
_journal_coeditor_code     HB5319
_publ_contact_author_name     ' Edward RT Tiekink '
_publ_contact_author_address
;
Department of Chemistry, University of Malaya,
50603 Kuala Lumpur, Malaysia
;
_publ_contact_author_email
;
edward.tiekink@gmail.com
;
_publ_contact_author_fax     ' +60 3 7967 4193 '
_publ_contact_author_phone     ' +60 3 7967 6775 '
_publ_section_title
;\
N-(4-Chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)\
methanesulfonamide
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Boechat, Núbia' .
;
Fundação Oswaldo Cruz, Instituto de Tecnologia em Fármacos
Departamento de Síntese Orgânica,
Manguinhos, CEP 21041250 Rio de Janeiro, RJ, Brazil
;
    'Santos Lages, Adriana dos' .
;
Fundação Oswaldo Cruz, Instituto de Tecnologia em Fármacos
Departamento de Síntese Orgânica,
Manguinhos, CEP 21041250 Rio de Janeiro, RJ, Brazil
;
    'Kover, Warner B.' .
;
Universidade Federal do Rio de Janeiro, Departamento de Química Orgânica,
Instituto de Quıímica,
Cidade Universitária, 21949-900 Rio de Janeiro, RJ, Brazil
;
    'Tiekink, Edward R. T.' .
;
Department of Chemistry, University of Malaya,
50603 Kuala Lumpur, Malaysia
;
    'Wardell, James L.'
;
Additional correspondence author, e-mail: j.wardell@abdn.ac.uk.
;
;
Centro de Desenvolvimento Tecnológico em Saúde (CDTS),
Fundação Oswaldo Cruz (FIOCRUZ), Casa Amarela,
Campus de Manguinhos, Av. Brasil 4365,
21040-900 Rio de Janeiro, RJ, Brazil
;
    'Wardell, Solange M. S. V.' .
;
CHEMSOL, 1 Harcourt Road, Aberdeen AB15 5NY, Scotland
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
N-(4-Chlorophenyl)-1,1,1-trifluoro-N-
(trifluoromethylsulfonyl)methanesulfonamide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C8 H4 Cl F6 N O4 S2'
_chemical_formula_sum     'C8 H4 Cl F6 N O4 S2'
_chemical_formula_iupac     'C8 H4 Cl F6 N O4 S2'
_chemical_formula_weight     391.70
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
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'
_cell_length_a     11.5998(3)
_cell_length_b     13.4423(4)
_cell_length_c     9.0548(2)
_cell_angle_alpha     90
_cell_angle_beta     108.014(2)
_cell_angle_gamma     90
_cell_volume     1342.69(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2983
_cell_measurement_theta_min     2.9
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     120(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.25
_exptl_crystal_density_diffrn     1.938
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     776
_exptl_absorpt_coefficient_mu     0.684
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min     0.821
_exptl_absorpt_correction_T_max     1.000
_exptl_special_details
;
;
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator     '10 cm confocal mirrors'
_diffrn_measurement_device_type     'Nonius KappaCCD area-detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     9.091
_diffrn_reflns_number     17100
_diffrn_reflns_av_R_equivalents     0.023
_diffrn_reflns_av_sigmaI/netI     0.019
_diffrn_reflns_theta_min     2.9
_diffrn_reflns_theta_max     27.5
_diffrn_reflns_theta_full     27.5
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
2σ(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors
based on F² are statistically about twice as large as those based on
F, and R- factors based on ALL data will be even larger.
;
_reflns_number_total     3047
_reflns_number_gt     2806
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.034
_refine_ls_R_factor_gt     0.031
_refine_ls_wR_factor_gt     0.080
_refine_ls_wR_factor_ref     0.082
_refine_ls_goodness_of_fit_ref     1.04
_refine_ls_restrained_S_all     1.04
_refine_ls_number_reflns     3047
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0407P)²+1.1662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.62
_refine_diff_density_min     -0.41
_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' 0.0030 0.0020
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1480 0.1590
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0170 0.0100
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0060 0.0030
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0110 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1250 0.1230
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'COLLECT (Hooft, 1998)'
_computing_cell_refinement
                    'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction
                    'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
                      'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material     'publCIF (Westrip, 2010)'
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_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cl Cl1 0.97286(4) 0.86092(3) 0.34987(5) 0.02733(12) Uani d . 1 . .
    S S1 0.78053(4) 1.09197(3) 0.91222(4) 0.01889(11) Uani d . 1 . .
    S S2 0.59031(4) 0.94255(3) 0.78741(5) 0.01943(11) Uani d . 1 . .
    F F1 0.70006(16) 1.20000(9) 0.66292(14) 0.0497(4) Uani d . 1 . .
    F F2 0.75847(13) 1.28200(9) 0.87505(16) 0.0449(3) Uani d . 1 . .
    F F3 0.58975(12) 1.20628(11) 0.8139(2) 0.0551(4) Uani d . 1 . .
    F F4 0.69058(14) 0.77016(10) 0.86879(18) 0.0525(4) Uani d . 1 . .
    F F5 0.71980(16) 0.87281(11) 1.05802(17) 0.0663(5) Uani d . 1 . .
    F F6 0.54674(13) 0.80495(10) 0.96076(16) 0.0478(3) Uani d . 1 . .
    O O1 0.90194(11) 1.10259(10) 0.91208(15) 0.0280(3) Uani d . 1 . .
    O O2 0.74816(13) 1.08338(10) 1.04986(15) 0.0293(3) Uani d . 1 . .
    O O3 0.54372(11) 0.89593(10) 0.64061(14) 0.0254(3) Uani d . 1 . .
    O O4 0.52094(12) 1.00882(11) 0.84680(16) 0.0308(3) Uani d . 1 . .
    N N1 0.72049(12) 0.99798(10) 0.79108(15) 0.0167(3) Uani d . 1 . .
    C C1 0.89885(15) 0.90047(12) 0.4795(2) 0.0192(3) Uani d . 1 . .
    C C2 0.79853(15) 0.96166(12) 0.42518(19) 0.0201(3) Uani d . 1 . .
    H H2 0.7706 0.9812 0.3192 0.024 Uiso calc R 1 . .
    C C3 0.73954(14) 0.99385(12) 0.52852(18) 0.0182(3) Uani d . 1 . .
    H H3 0.6704 1.0358 0.4943 0.022 Uiso calc R 1 . .
    C C4 0.78292(14) 0.96396(12) 0.68241(18) 0.0162(3) Uani d . 1 . .
    C C5 0.88287(15) 0.90243(12) 0.73621(19) 0.0198(3) Uani d . 1 . .
    H H5 0.9106 0.8824 0.8420 0.024 Uiso calc R 1 . .
    C C6 0.94185(15) 0.87055(12) 0.6327(2) 0.0218(3) Uani d . 1 . .
    H H6 1.0110 0.8286 0.6668 0.026 Uiso calc R 1 . .
    C C7 0.70024(18) 1.20199(13) 0.8072(2) 0.0258(4) Uani d . 1 . .
    C C8 0.64203(18) 0.84073(14) 0.9298(2) 0.0301(4) Uani d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cl1 0.0291(2) 0.0285(2) 0.0294(2) -0.00347(16) 0.01644(18) -0.01089(17)
    S1 0.0231(2) 0.0187(2) 0.01481(19) -0.00119(14) 0.00583(15) -0.00231(13)
    S2 0.0178(2) 0.0220(2) 0.0187(2) -0.00101(14) 0.00585(15) 0.00126(14)
    F1 0.0996(12) 0.0286(6) 0.0236(6) 0.0191(7) 0.0229(7) 0.0060(5)
    F2 0.0691(9) 0.0188(5) 0.0461(7) -0.0062(6) 0.0167(7) -0.0067(5)
    F3 0.0402(7) 0.0402(7) 0.0918(12) 0.0177(6) 0.0303(8) 0.0267(7)
    F4 0.0650(9) 0.0347(7) 0.0620(9) 0.0206(7) 0.0257(8) 0.0194(6)
    F5 0.0872(11) 0.0427(8) 0.0367(7) -0.0277(8) -0.0281(7) 0.0189(6)
    F6 0.0593(9) 0.0433(7) 0.0469(8) -0.0179(6) 0.0252(7) 0.0100(6)
    O1 0.0216(6) 0.0317(7) 0.0290(7) -0.0046(5) 0.0053(5) -0.0099(5)
    O2 0.0462(8) 0.0276(7) 0.0174(6) -0.0026(6) 0.0146(6) -0.0025(5)
    O3 0.0211(6) 0.0313(7) 0.0216(6) -0.0065(5) 0.0032(5) -0.0025(5)
    O4 0.0267(7) 0.0358(7) 0.0357(7) 0.0025(6) 0.0182(6) -0.0020(6)
    N1 0.0178(6) 0.0171(6) 0.0158(6) -0.0006(5) 0.0060(5) -0.0025(5)
    C1 0.0216(8) 0.0159(7) 0.0226(8) -0.0044(6) 0.0105(6) -0.0059(6)
    C2 0.0241(8) 0.0204(8) 0.0152(7) -0.0020(6) 0.0055(6) -0.0020(6)
    C3 0.0182(7) 0.0175(7) 0.0171(7) 0.0018(6) 0.0027(6) 0.0002(6)
    C4 0.0163(7) 0.0166(7) 0.0160(7) -0.0004(6) 0.0055(6) -0.0015(6)
    C5 0.0197(8) 0.0207(8) 0.0176(8) 0.0021(6) 0.0038(6) 0.0024(6)
    C6 0.0190(8) 0.0193(8) 0.0269(8) 0.0029(6) 0.0069(7) -0.0003(6)
    C7 0.0371(10) 0.0185(8) 0.0244(9) 0.0017(7) 0.0134(7) 0.0002(6)
    C8 0.0360(10) 0.0247(9) 0.0258(9) -0.0082(7) 0.0040(8) 0.0053(7)
_geom_special_details
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell s.u.'s are taken into
account individually in the estimation of s.u.'s in distances, angles and
torsion angles; correlations between s.u.'s in cell parameters are only used
when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
    Cl1 C1 . 1.7380(16) ?
    S1 O2 . 1.4131(13) ?
    S1 O1 . 1.4160(13) ?
    S1 N1 . 1.6769(13) ?
    S1 C7 . 1.8470(18) ?
    S2 O4 . 1.4135(13) ?
    S2 O3 . 1.4168(13) ?
    S2 N1 . 1.6749(14) ?
    S2 C8 . 1.8483(19) ?
    F1 C7 . 1.306(2) ?
    F2 C7 . 1.317(2) ?
    F3 C7 . 1.303(2) ?
    F4 C8 . 1.309(3) ?
    F5 C8 . 1.304(2) ?
    F6 C8 . 1.313(2) ?
    N1 C4 . 1.4637(19) ?
    C1 C6 . 1.381(2) ?
    C1 C2 . 1.385(2) ?
    C2 C3 . 1.388(2) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.387(2) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.384(2) ?
    C5 C6 . 1.388(2) ?
    C5 H5 . 0.9500 ?
    C6 H6 . 0.9500 ?
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 S1 O1 . . 123.00(9) ?
    O2 S1 N1 . . 110.21(8) ?
    O1 S1 N1 . . 106.70(7) ?
    O2 S1 C7 . . 106.88(8) ?
    O1 S1 C7 . . 105.19(9) ?
    N1 S1 C7 . . 103.02(8) ?
    O4 S2 O3 . . 122.60(8) ?
    O4 S2 N1 . . 109.14(8) ?
    O3 S2 N1 . . 107.18(7) ?
    O4 S2 C8 . . 107.55(9) ?
    O3 S2 C8 . . 105.91(8) ?
    N1 S2 C8 . . 102.67(8) ?
    C4 N1 S2 . . 118.56(10) ?
    C4 N1 S1 . . 118.91(10) ?
    S2 N1 S1 . . 122.53(8) ?
    C6 C1 C2 . . 122.17(15) ?
    C6 C1 Cl1 . . 119.27(13) ?
    C2 C1 Cl1 . . 118.56(13) ?
    C1 C2 C3 . . 118.74(15) ?
    C1 C2 H2 . . 120.6 ?
    C3 C2 H2 . . 120.6 ?
    C4 C3 C2 . . 119.07(15) ?
    C4 C3 H3 . . 120.5 ?
    C2 C3 H3 . . 120.5 ?
    C5 C4 C3 . . 122.06(15) ?
    C5 C4 N1 . . 119.00(14) ?
    C3 C4 N1 . . 118.94(14) ?
    C4 C5 C6 . . 118.75(15) ?
    C4 C5 H5 . . 120.6 ?
    C6 C5 H5 . . 120.6 ?
    C1 C6 C5 . . 119.21(15) ?
    C1 C6 H6 . . 120.4 ?
    C5 C6 H6 . . 120.4 ?
    F3 C7 F1 . . 110.51(18) ?
    F3 C7 F2 . . 108.18(16) ?
    F1 C7 F2 . . 109.00(16) ?
    F3 C7 S1 . . 110.98(13) ?
    F1 C7 S1 . . 110.08(12) ?
    F2 C7 S1 . . 108.03(13) ?
    F5 C8 F4 . . 110.23(19) ?
    F5 C8 F6 . . 109.09(18) ?
    F4 C8 F6 . . 108.97(16) ?
    F5 C8 S2 . . 111.24(13) ?
    F4 C8 S2 . . 109.37(13) ?
    F6 C8 S2 . . 107.89(14) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O4 S2 N1 C4 . . . . -155.34(12) ?
    O3 S2 N1 C4 . . . . -20.57(14) ?
    C8 S2 N1 C4 . . . . 90.75(13) ?
    O4 S2 N1 S1 . . . . 23.61(12) ?
    O3 S2 N1 S1 . . . . 158.38(9) ?
    C8 S2 N1 S1 . . . . -90.29(11) ?
    O2 S1 N1 C4 . . . . -151.50(12) ?
    O1 S1 N1 C4 . . . . -15.75(14) ?
    C7 S1 N1 C4 . . . . 94.75(13) ?
    O2 S1 N1 S2 . . . . 29.55(12) ?
    O1 S1 N1 S2 . . . . 165.30(9) ?
    C7 S1 N1 S2 . . . . -84.20(11) ?
    C6 C1 C2 C3 . . . . 0.0(2) ?
    Cl1 C1 C2 C3 . . . . -179.66(12) ?
    C1 C2 C3 C4 . . . . 0.1(2) ?
    C2 C3 C4 C5 . . . . -0.4(2) ?
    C2 C3 C4 N1 . . . . -179.97(14) ?
    S2 N1 C4 C5 . . . . -102.12(15) ?
    S1 N1 C4 C5 . . . . 78.89(17) ?
    S2 N1 C4 C3 . . . . 77.44(17) ?
    S1 N1 C4 C3 . . . . -101.55(15) ?
    C3 C4 C5 C6 . . . . 0.6(2) ?
    N1 C4 C5 C6 . . . . -179.88(14) ?
    C2 C1 C6 C5 . . . . 0.1(3) ?
    Cl1 C1 C6 C5 . . . . 179.81(13) ?
    C4 C5 C6 C1 . . . . -0.4(2) ?
    O2 S1 C7 F3 . . . . -40.94(16) ?
    O1 S1 C7 F3 . . . . -173.17(14) ?
    N1 S1 C7 F3 . . . . 75.21(15) ?
    O2 S1 C7 F1 . . . . -163.59(14) ?
    O1 S1 C7 F1 . . . . 64.17(16) ?
    N1 S1 C7 F1 . . . . -47.44(16) ?
    O2 S1 C7 F2 . . . . 77.50(14) ?
    O1 S1 C7 F2 . . . . -54.73(14) ?
    N1 S1 C7 F2 . . . . -166.35(12) ?
    O4 S2 C8 F5 . . . . -67.64(18) ?
    O3 S2 C8 F5 . . . . 159.68(16) ?
    N1 S2 C8 F5 . . . . 47.42(18) ?
    O4 S2 C8 F4 . . . . 170.36(13) ?
    O3 S2 C8 F4 . . . . 37.69(16) ?
    N1 S2 C8 F4 . . . . -74.58(15) ?
    O4 S2 C8 F6 . . . . 51.97(16) ?
    O3 S2 C8 F6 . . . . -80.71(15) ?
    N1 S2 C8 F6 . . . . 167.02(13) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C3 H3 O3 3_676 0.95 2.57 3.496(2) 164
    C5 H5 O1 3_777 0.95 2.59 3.385(2) 141
