An unknown solvate of 1-(2,4-dichlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
Sreenivasa, S.; ManojKumar, K. E.; Anitha, H. C.; Suchetan, P. A.; Palakshamurthy, B. S.; Jayashree, Yenagi; Tonannavar, J.; Acta Crystallographica Section E 69 (2013) o782–; doi:10.1107/S160053681301012X

data_2238053
_publ_section_title
;
 An unknown solvate of
 1-(2,4-dichlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
;
_journal_coeditor_code           TK5213
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o782
_journal_paper_doi               10.1107/S160053681301012X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H20 Cl2 N2 O2 S'
_chemical_formula_moiety         'C18 H20 Cl2 N2 O2 S'
_chemical_formula_sum            'C18 H20 Cl2 N2 O2 S'
_chemical_formula_weight         399.32
_chemical_melting_point          423
_chemical_name_systematic
;
1-(2,4-Dichlorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   28.2896(5)
_cell_length_b                   28.2896(5)
_cell_length_c                   13.3041(3)
_cell_measurement_reflns_used    2637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     9220.8(3)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and \w scans'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15194
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        1.02
_diffrn_standards_interval_count 22
_diffrn_standards_interval_time  15
_diffrn_standards_number         3608
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
Solvent Accessible VOIDS of 343 \%A was squeezed
;
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+6.8101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                2637
_reflns_number_total             3596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5213.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2238053
_cod_database_fobs_code          2238053