Triethylammonium <i>N</i>'-(benzylsulfanylthiocarbonyl)-2-hydroxybenzohydrazidate
Singh, Mamata; Srivastava, Ajay K.; Singh, N.K.; Shrivastav, Anuraag; Sharma, R.K.; Acta Crystallographica Section E 64 (2008) o339–o339; doi:10.1107/S1600536807067037

data_2217164
_publ_section_title
;
 Triethylammonium
 <i>N</i>'-(benzylsulfanylthiocarbonyl)-2-hydroxybenzohydrazidate
;
_journal_coeditor_code           LH2550
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o339
_journal_page_last               o339
_journal_paper_doi               10.1107/S1600536807067037
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H16 N +, C15 H13 N2 O2 S2 -'
_chemical_formula_moiety         'C6 H16 N +, C15 H13 N2 O2 S2 -'
_chemical_formula_sum            'C21 H29 N3 O2 S2'
_chemical_formula_weight         419.59
_chemical_melting_point          418
_chemical_name_systematic
;
Triethylammonium
<i>N</i>'-(benzylsulfanylthiocarbonyl)-2-hydroxybenzohydrazidate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.7109(4)
_cell_length_b                   18.6807(6)
_cell_length_c                   22.1814(7)
_cell_measurement_reflns_used    16320
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     4438.2(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizonally 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  0.1380
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26195
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0563
_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^)+(0.033P)^2^+3.4211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                2542
_reflns_number_total             3928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2550.cif
_cod_data_source_block           I
_cod_database_code               2217164
_cod_database_fobs_code          2217164