2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-<i>N</i>-(2,4,5-trichlorophenyl)acetamide
Madan Kumar, S.; Madhu Kumar, D. J.; Shivakumar, H. P.; Jagadeesha Prasad, D.; Byrappa, K.; Abdoh, M. M. M.; IUCrData 1 (2016) x161123–; doi:10.1107/S2414314616011238

data_1543683
_publ_section_title
;
 2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-<i>N</i>-(2,4,5-trichlorophenyl)acetamide
;
_journal_coeditor_code           SU4061
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161123
_journal_paper_doi               10.1107/S2414314616011238
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C10 H7 Cl3 N4 O S2'
_chemical_formula_moiety         'C10 H7 Cl3 N4 O S2'
_chemical_formula_sum            'C10 H7 Cl3 N4 O S2'
_chemical_formula_weight         369.67
_chemical_name_systematic
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-<i>N</i>-(2,4,5-trichlorophenyl)acetamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.701(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4679(12)
_cell_length_b                   11.9467(11)
_cell_length_c                   9.5278(8)
_cell_measurement_reflns_used    3200
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1412.1(2)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.085
_diffrn_standards_number         3200
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.4363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                2292
_reflns_number_total             3200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4061sup1.cif
_cod_data_source_block           I
_cod_database_code               1543683
_cod_database_fobs_code          1543683
_shelx_hkl_checksum              71943
_shelx_res_checksum              69721