4-(4-Chlorophenyl)-1-[2-(2,4-dichlorophenoxy)propanoyl]thiosemicarbazide
Muhammad Hanif; Ghulam Qadeer; Nasim Hasan Rama; Sauli Vuoti; Juho Autio; Acta Crystallographica Section E 63 (2007) o4775–o4775; doi:10.1107/S1600536807059119

data_2216563
_publ_section_title
;
 4-(4-Chlorophenyl)-1-[2-(2,4-dichlorophenoxy)propanoyl]thiosemicarbazide
;
_journal_coeditor_code           HK2375
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4775
_journal_page_last               o4775
_journal_paper_doi               10.1107/S1600536807059119
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H14 Cl3 N3 O2 S'
_chemical_formula_moiety         'C16 H14 Cl3 N3 O2 S'
_chemical_formula_sum            'C16 H14 Cl3 N3 O2 S'
_chemical_formula_weight         418.71
_chemical_melting_point          465.0(10)
_chemical_name_systematic
;
4-(4-Chlorophenyl)-1-[2-(2,4-dichlorophenoxy)propanoyl]thiosemicarbazide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.514(2)
_cell_angle_beta                 98.681(2)
_cell_angle_gamma                104.476(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8930(3)
_cell_length_b                   8.9195(3)
_cell_length_c                   13.3491(4)
_cell_measurement_reflns_used    11915
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     888.25(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2000)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17933
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.8812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.9894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                3217
_reflns_number_total             4083
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2375.cif
_cod_data_source_block           I
_cod_database_code               2216563
_cod_database_fobs_code          2216563