2-(2,4-Dichlorophenylsulfanyl)acetohydrazide
Qadeer, Ghulam; Rama, Nasim Hasan; Chen, Wen-Tong; Acta Crystallographica Section E 63 (2007) o2932–; doi:10.1107/S1600536807022891

data_2213866
_publ_section_title
;
 2-(2,4-Dichlorophenylsulfanyl)acetohydrazide
;
_journal_coeditor_code           KP2105
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2932
_journal_paper_doi               10.1107/S1600536807022891
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H8 Cl2 N2 O1 S1'
_chemical_formula_moiety         'C8 H8 Cl2 N2 O1 S1'
_chemical_formula_sum            'C8 H8 Cl2 N2 O S'
_chemical_formula_weight         251.13
_chemical_melting_point          333(2)
_chemical_name_systematic
;
2-(2,4-Dichlorophenylsulfanyl)acetohydrazide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.802(10)
_cell_angle_beta                 90.140(9)
_cell_angle_gamma                98.492(10)
_cell_formula_units_Z            2
_cell_length_a                   7.350(5)
_cell_length_b                   8.133(6)
_cell_length_c                   8.545(6)
_cell_measurement_reflns_used    1520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.69
_cell_volume                     503.4(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \f-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3032
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 10
_diffrn_standards_interval_time  5
_diffrn_standards_number         30
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0784P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                1160
_reflns_number_total             1644
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2105.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C8 H8 Cl2 N2 O1 S1'
_cod_database_code               2213866
_cod_database_fobs_code          2213866