##############################################################################
#                                                                            #
# 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                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
1-(2,4-Dichlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H20 Cl2 N2 O2 S'
_chemical_formula_sum     'C18 H20 Cl2 N2 O2 S'
_chemical_formula_iupac     'C18 H20 Cl2 N2 O2 S'
_chemical_formula_weight     399.32
_chemical_melting_point     423
_symmetry_cell_setting     trigonal
_symmetry_space_group_name_H-M     'R -3'
_symmetry_space_group_name_Hall     '-R 3'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    'x+2/3, y+1/3, z+1/3'
    '-y+2/3, x-y+1/3, z+1/3'
    '-x+y+2/3, -x+1/3, z+1/3'
    'x+1/3, y+2/3, z+2/3'
    '-y+1/3, x-y+2/3, z+2/3'
    '-x+y+1/3, -x+2/3, z+2/3'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
    '-x+2/3, -y+1/3, -z+1/3'
    'y+2/3, -x+y+1/3, -z+1/3'
    'x-y+2/3, x+1/3, -z+1/3'
    '-x+1/3, -y+2/3, -z+2/3'
    'y+1/3, -x+y+2/3, -z+2/3'
    'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a     28.2896(5)
_cell_length_b     28.2896(5)
_cell_length_c     13.3041(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     9220.8(3)
_cell_formula_units_Z     18
_cell_measurement_reflns_used     2637
_cell_measurement_theta_min     2.5
_cell_measurement_theta_max     25
_cell_measurement_temperature     296(2)
_cell_special_details     Prism
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.31
_exptl_crystal_size_mid     0.23
_exptl_crystal_size_min     0.19
_exptl_crystal_density_diffrn     1.294
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     3744
_exptl_absorpt_coefficient_mu     0.432
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII'
_diffrn_measurement_method     'phi and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     15194
_diffrn_reflns_av_R_equivalents     0.0329
_diffrn_reflns_av_sigmaI/netI     0.0298
_diffrn_reflns_theta_min     2.49
_diffrn_reflns_theta_max     24.99
_diffrn_reflns_theta_full     24.99
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -31
_diffrn_reflns_limit_h_max     33
_diffrn_reflns_limit_k_min     -29
_diffrn_reflns_limit_k_max     28
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     3608
_diffrn_standards_interval_count     22
_diffrn_standards_interval_time     15
_diffrn_standards_decay_%     1.02
_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     3596
_reflns_number_gt     2637
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0558
_refine_ls_R_factor_gt     0.0382
_refine_ls_wR_factor_gt     0.1005
_refine_ls_wR_factor_ref     0.1090
_refine_ls_goodness_of_fit_ref     0.951
_refine_ls_restrained_S_all     0.951
_refine_ls_number_reflns     3596
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_number_constraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0587P)²+6.8101P] 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     0.089
_refine_ls_shift/su_mean     0.018
_refine_diff_density_max     0.195
_refine_diff_density_min     -0.251
_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'
    'H' 'H' 0.0000 0.0000
                         '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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2009)'
_computing_cell_refinement     'APEX2 and SAINT-Plus (Bruker, 2009)'
_computing_data_reduction     'SAINT-Plus and XPREP (Bruker, 2009)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'Mercury (Macrae et al., 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.64880(8) 0.09435(8) 0.76974(16) 0.0464(5) Uani d . 1 1 . .
    O O2 0.62445(6) -0.00584(6) 0.79558(13) 0.0674(5) Uani d . 1 1 . .
    N N2 0.44379(7) -0.01492(7) 0.71771(13) 0.0488(4) Uani d . 1 1 . .
    C C2 0.65949(9) 0.14258(9) 0.81461(18) 0.0567(6) Uani d . 1 1 . .
    H H2 0.6452 0.1423 0.8777 0.068 Uiso calc R 1 1 . .
    N N1 0.54532(7) 0.00797(7) 0.79761(12) 0.0458(4) Uani d . 1 1 . .
    C C3 0.69137(10) 0.19115(10) 0.7653(2) 0.0654(7) Uani d . 1 1 . .
    H H3 0.6984 0.2236 0.7959 0.079 Uiso calc R 1 1 . .
    C C4 0.71321(9) 0.19286(10) 0.67143(19) 0.0595(6) Uani d . 1 1 . .
    C C5 0.70225(9) 0.14399(11) 0.62852(19) 0.0624(6) Uani d . 1 1 . .
    H H5 0.7168 0.1442 0.5657 0.075 Uiso calc R 1 1 . .
    C C6 0.67040(9) 0.09499(10) 0.67628(17) 0.0563(6) Uani d . 1 1 . .
    H H6 0.6634 0.0625 0.6459 0.068 Uiso calc R 1 1 . .
    O O1 0.61109(6) 0.04263(7) 0.93700(12) 0.0678(5) Uani d . 1 1 . .
    C C7 0.74895(12) 0.24614(12) 0.6180(2) 0.0928(9) Uani d . 1 1 . .
    H H7A 0.7857 0.2527 0.6149 0.139 Uiso calc R 1 1 . .
    H H7B 0.7485 0.2753 0.6541 0.139 Uiso calc R 1 1 . .
    H H7C 0.7355 0.2443 0.5511 0.139 Uiso calc R 1 1 . .
    C C8 0.51725(8) 0.03596(9) 0.83632(18) 0.0530(6) Uani d . 1 1 . .
    H H8A 0.5293 0.0698 0.8001 0.064 Uiso calc R 1 1 . .
    H H8B 0.5258 0.0445 0.9069 0.064 Uiso calc R 1 1 . .
    C C9 0.45666(9) -0.00078(9) 0.82310(16) 0.0531(6) Uani d . 1 1 . .
    H H9A 0.4444 -0.0337 0.8624 0.064 Uiso calc R 1 1 . .
    H H9B 0.4377 0.0176 0.8471 0.064 Uiso calc R 1 1 . .
    C C10 0.47094(8) -0.04358(9) 0.68121(17) 0.0522(5) Uani d . 1 1 . .
    H H10A 0.4615 -0.0535 0.6113 0.063 Uiso calc R 1 1 . .
    H H10B 0.4588 -0.0769 0.7196 0.063 Uiso calc R 1 1 . .
    C C11 0.53211(8) -0.00766(9) 0.69135(16) 0.0538(6) Uani d . 1 1 . .
    H H11A 0.5502 -0.0272 0.6688 0.065 Uiso calc R 1 1 . .
    H H11B 0.5447 0.0247 0.6501 0.065 Uiso calc R 1 1 . .
    C C12 0.38530(9) -0.04161(9) 0.69488(18) 0.0571(6) Uani d . 1 1 . .
    H H12A 0.3804 -0.0505 0.6239 0.068 Uiso calc R 1 1 . .
    H H12B 0.3731 -0.0156 0.7069 0.068 Uiso calc R 1 1 . .
    C C13 0.34892(8) -0.09302(9) 0.75381(16) 0.0475(5) Uani d . 1 1 . .
    C C14 0.33447(8) -0.14556(9) 0.72265(16) 0.0492(5) Uani d . 1 1 . .
    C C15 0.30393(8) -0.19090(9) 0.78093(17) 0.0545(6) Uani d . 1 1 . .
    H H15 0.2957 -0.2253 0.7586 0.065 Uiso calc R 1 1 . .
    C C16 0.28575(9) -0.18448(9) 0.87298(17) 0.0556(6) Uani d . 1 1 . .
    C C17 0.29689(9) -0.13381(10) 0.90606(18) 0.0600(6) Uani d . 1 1 . .
    H H17 0.2837 -0.1298 0.9676 0.072 Uiso calc R 1 1 . .
    C C18 0.32797(9) -0.08920(10) 0.84600(18) 0.0565(6) Uani d . 1 1 . .
    H H18 0.3353 -0.0550 0.8681 0.068 Uiso calc R 1 1 . .
    S S1 0.60861(2) 0.03176(2) 0.83193(4) 0.05200(18) Uani d . 1 1 . .
    Cl Cl1 0.35347(3) -0.15637(3) 0.60399(5) 0.0748(2) Uani d . 1 1 . .
    Cl Cl2 0.24812(3) -0.24131(3) 0.94814(6) 0.0875(3) Uani d . 1 1 . .
_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
    C1 C2 . 1.377(3) ?
    C1 C6 . 1.382(3) ?
    C1 S1 . 1.760(2) ?
    O2 S1 . 1.4294(16) ?
    N2 C9 . 1.454(3) ?
    N2 C10 . 1.451(3) ?
    N2 C12 . 1.467(3) ?
    C2 C3 . 1.375(3) ?
    C2 H2 . 0.9300 ?
    N1 C8 . 1.467(2) ?
    N1 C11 . 1.473(3) ?
    N1 S1 . 1.6317(17) ?
    C3 C4 . 1.384(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.380(3) ?
    C4 C7 . 1.508(3) ?
    C5 C6 . 1.374(3) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    O1 S1 . 1.4255(17) ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 0.9600 ?
    C8 C9 . 1.506(3) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 C11 . 1.512(3) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 C13 . 1.514(3) ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C13 C18 . 1.390(3) ?
    C13 C14 . 1.393(3) ?
    C14 C15 . 1.373(3) ?
    C14 Cl1 . 1.743(2) ?
    C15 C16 . 1.375(3) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.377(3) ?
    C16 Cl2 . 1.734(2) ?
    C17 C18 . 1.376(3) ?
    C17 H17 . 0.9300 ?
    C18 H18 . 0.9300 ?
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
    C2 C1 C6 . . 120.0(2) ?
    C2 C1 S1 . . 120.28(17) ?
    C6 C1 S1 . . 119.69(17) ?
    C9 N2 C10 . . 110.30(16) ?
    C9 N2 C12 . . 113.84(17) ?
    C10 N2 C12 . . 114.78(17) ?
    C3 C2 C1 . . 119.5(2) ?
    C3 C2 H2 . . 120.2 ?
    C1 C2 H2 . . 120.2 ?
    C8 N1 C11 . . 112.00(16) ?
    C8 N1 S1 . . 117.23(13) ?
    C11 N1 S1 . . 116.99(13) ?
    C2 C3 C4 . . 121.6(2) ?
    C2 C3 H3 . . 119.2 ?
    C4 C3 H3 . . 119.2 ?
    C5 C4 C3 . . 117.7(2) ?
    C5 C4 C7 . . 120.6(2) ?
    C3 C4 C7 . . 121.7(3) ?
    C6 C5 C4 . . 121.7(2) ?
    C6 C5 H5 . . 119.2 ?
    C4 C5 H5 . . 119.2 ?
    C5 C6 C1 . . 119.5(2) ?
    C5 C6 H6 . . 120.3 ?
    C1 C6 H6 . . 120.3 ?
    C4 C7 H7A . . 109.5 ?
    C4 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    C4 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    N1 C8 C9 . . 108.85(16) ?
    N1 C8 H8A . . 109.9 ?
    C9 C8 H8A . . 109.9 ?
    N1 C8 H8B . . 109.9 ?
    C9 C8 H8B . . 109.9 ?
    H8A C8 H8B . . 108.3 ?
    N2 C9 C8 . . 110.16(17) ?
    N2 C9 H9A . . 109.6 ?
    C8 C9 H9A . . 109.6 ?
    N2 C9 H9B . . 109.6 ?
    C8 C9 H9B . . 109.6 ?
    H9A C9 H9B . . 108.1 ?
    N2 C10 C11 . . 110.00(17) ?
    N2 C10 H10A . . 109.7 ?
    C11 C10 H10A . . 109.7 ?
    N2 C10 H10B . . 109.7 ?
    C11 C10 H10B . . 109.7 ?
    H10A C10 H10B . . 108.2 ?
    N1 C11 C10 . . 108.70(17) ?
    N1 C11 H11A . . 109.9 ?
    C10 C11 H11A . . 109.9 ?
    N1 C11 H11B . . 110.0 ?
    C10 C11 H11B . . 110.0 ?
    H11A C11 H11B . . 108.3 ?
    N2 C12 C13 . . 115.93(17) ?
    N2 C12 H12A . . 108.3 ?
    C13 C12 H12A . . 108.3 ?
    N2 C12 H12B . . 108.3 ?
    C13 C12 H12B . . 108.3 ?
    H12A C12 H12B . . 107.4 ?
    C18 C13 C14 . . 115.9(2) ?
    C18 C13 C12 . . 119.6(2) ?
    C14 C13 C12 . . 124.5(2) ?
    C15 C14 C13 . . 122.7(2) ?
    C15 C14 Cl1 . . 116.92(17) ?
    C13 C14 Cl1 . . 120.33(17) ?
    C14 C15 C16 . . 118.8(2) ?
    C14 C15 H15 . . 120.6 ?
    C16 C15 H15 . . 120.6 ?
    C15 C16 C17 . . 121.1(2) ?
    C15 C16 Cl2 . . 119.20(18) ?
    C17 C16 Cl2 . . 119.73(18) ?
    C18 C17 C16 . . 118.5(2) ?
    C18 C17 H17 . . 120.7 ?
    C16 C17 H17 . . 120.7 ?
    C17 C18 C13 . . 122.9(2) ?
    C17 C18 H18 . . 118.6 ?
    C13 C18 H18 . . 118.6 ?
    O1 S1 O2 . . 119.49(10) ?
    O1 S1 N1 . . 106.79(9) ?
    O2 S1 N1 . . 106.62(9) ?
    O1 S1 C1 . . 107.86(10) ?
    O2 S1 C1 . . 107.72(10) ?
    N1 S1 C1 . . 107.89(9) ?
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
    C6 C1 C2 C3 . . . . 0.5(3) ?
    S1 C1 C2 C3 . . . . 179.42(17) ?
    C1 C2 C3 C4 . . . . -0.1(3) ?
    C2 C3 C4 C5 . . . . -0.4(3) ?
    C2 C3 C4 C7 . . . . -179.0(2) ?
    C3 C4 C5 C6 . . . . 0.6(3) ?
    C7 C4 C5 C6 . . . . 179.1(2) ?
    C4 C5 C6 C1 . . . . -0.2(3) ?
    C2 C1 C6 C5 . . . . -0.3(3) ?
    S1 C1 C6 C5 . . . . -179.28(17) ?
    C11 N1 C8 C9 . . . . 57.6(2) ?
    S1 N1 C8 C9 . . . . -163.12(15) ?
    C10 N2 C9 C8 . . . . 60.6(2) ?
    C12 N2 C9 C8 . . . . -168.74(17) ?
    N1 C8 C9 N2 . . . . -58.1(2) ?
    C9 N2 C10 C11 . . . . -60.5(2) ?
    C12 N2 C10 C11 . . . . 169.35(18) ?
    C8 N1 C11 C10 . . . . -57.5(2) ?
    S1 N1 C11 C10 . . . . 163.11(15) ?
    N2 C10 C11 N1 . . . . 57.9(2) ?
    C9 N2 C12 C13 . . . . -56.4(2) ?
    C10 N2 C12 C13 . . . . 72.1(2) ?
    N2 C12 C13 C18 . . . . 88.3(2) ?
    N2 C12 C13 C14 . . . . -91.3(3) ?
    C18 C13 C14 C15 . . . . -3.4(3) ?
    C12 C13 C14 C15 . . . . 176.15(19) ?
    C18 C13 C14 Cl1 . . . . 174.77(15) ?
    C12 C13 C14 Cl1 . . . . -5.6(3) ?
    C13 C14 C15 C16 . . . . 1.5(3) ?
    Cl1 C14 C15 C16 . . . . -176.77(17) ?
    C14 C15 C16 C17 . . . . 1.2(3) ?
    C14 C15 C16 Cl2 . . . . -178.92(16) ?
    C15 C16 C17 C18 . . . . -1.7(4) ?
    Cl2 C16 C17 C18 . . . . 178.44(18) ?
    C16 C17 C18 C13 . . . . -0.5(3) ?
    C14 C13 C18 C17 . . . . 2.9(3) ?
    C12 C13 C18 C17 . . . . -176.7(2) ?
    C8 N1 S1 O1 . . . . 44.09(18) ?
    C11 N1 S1 O1 . . . . -178.60(15) ?
    C8 N1 S1 O2 . . . . 172.90(15) ?
    C11 N1 S1 O2 . . . . -49.80(17) ?
    C8 N1 S1 C1 . . . . -71.63(17) ?
    C11 N1 S1 C1 . . . . 65.67(17) ?
    C2 C1 S1 O1 . . . . -23.1(2) ?
    C6 C1 S1 O1 . . . . 155.79(17) ?
    C2 C1 S1 O2 . . . . -153.37(17) ?
    C6 C1 S1 O2 . . . . 25.6(2) ?
    C2 C1 S1 N1 . . . . 91.89(18) ?
    C6 C1 S1 N1 . . . . -89.19(18) ?
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
    C18 H18 O2 17_556 0.93 2.70 3.575(3) 157
    C17 H17 N2 6 0.93 2.70 3.485(3) 143
loop_
    _platon_squeeze_void_nr
    _platon_squeeze_void_average_x
    _platon_squeeze_void_average_y
    _platon_squeeze_void_average_z
    _platon_squeeze_void_volume
    _platon_squeeze_void_count_electrons
    _platon_squeeze_void_content
    1 0.000 0.000 -0.003 344 49 '  '
    2 0.333 0.667 0.714 351 49 '  '
    3 0.667 0.333 0.381 351 49 '  '
_platon_squeeze_details
;
Solvent Accessible VOIDS of 343 Å was squeezed
;
data_global
_journal_date_recd_electronic     2013-03-29
_journal_date_accepted     2013-04-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      5
_journal_page_first     o782
_journal_page_last     o782
_journal_paper_category     QO
_journal_paper_doi     10.1107/S160053681301012X
_journal_coeditor_code     TK5213
_publ_contact_author_name     'S. Sreenivasa'
_publ_contact_author_address
;
Department of Studies and Research in Chemistry
Tumkur University, Tumkur
Karnataka 572 103, India
;
_publ_contact_author_email     'drsreenivasa@yahoo.co.in'
_publ_contact_author_fax     '08162255596'
_publ_contact_author_phone     '09620230672'
_publ_section_title
;
An unknown solvate of
1-(2,4-dichlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Sreenivasa, S.' .
;
Department of Studies and Research in Chemistry
Tumkur University, Tumkur
Karnataka 572 103, India
;
    'ManojKumar, K. E.' .
;
Department of Studies and Research in Chemistry
Tumkur University, Tumkur
Karnataka 572 103, India
;
    'Anitha, H. C.' .
;
Center for Advanced Materials and Department of Chemistry
Tumkur University Tumkur
Karnataka 572103
India
;
    'Suchetan, P. A.' .
;
Department of Studies and Research in Chemistry, U.C.S,
Tumkur University, Tumkur
Karnataka 572 103, India
;
    'Palakshamurthy, B. S.' .
;
Department of Studies and Research in Physics, U.C.S,
Tumkur University, Tumkur
Karnataka 572 103, India
;
    'Jayashree, Yenagi' .
;
Department of Physics, Karnatak University, Dharwad, Karnataka 580 003, India
;
    'Tonannavar, J.' .
;
Department of Physics, Karnatak University, Dharwad, Karnataka 580 003, India
;
