5-[1-(3,4-Dichlorophenoxy)ethyl]-1,3,4-oxadiazole-2(<i>3H</i>)-thione hemihydrate
Akhtar, Tashfeen; Khawar Rauf, M.; Hameed, Shahid; Lu, Xiaoming; Acta Crystallographica Section E 65 (2009) o2075–o2076; doi:10.1107/S1600536809029894

data_2223194
_publ_section_title
;
 5-[1-(3,4-Dichlorophenoxy)ethyl]-1,3,4-oxadiazole-2(<i>3H</i>)-thione
 hemihydrate
;
_journal_coeditor_code           SU2129
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2075
_journal_page_last               o2076
_journal_paper_doi               10.1107/S1600536809029894
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H8 Cl2 N2 O2 S, 0.5H2 O'
_chemical_formula_moiety         'C10 H8 Cl2 N2 O2 S, 0.5(H2 O)'
_chemical_formula_sum            'C10 H9 Cl2 N2 O2.5 S'
_chemical_formula_weight         300.15
_chemical_name_systematic
;
5-[1-(3,4-Dichlorophenoxy)ethyl]-1,3,4-oxadiazole-2(<i>3H</i>)-
thione hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 92.9130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.8725(2)
_cell_length_b                   7.89320(10)
_cell_length_c                   26.6092(4)
_cell_measurement_reflns_used    4427
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.10
_cell_volume                     2490.38(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10568
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.7008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                2490
_reflns_number_total             3088
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2129.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H9 Cl2 N2 O2.50 S'
_cod_database_code               2223194
_cod_database_fobs_code          2223194