<i>N</i>'-[Bis(methylsulfanyl)methylidene]-2-methoxybenzohydrazide
Nath, Paras; Bharty, Manoj K.; Butcher, Ray J.; Jasinski, Jerry P.; IUCrData 2 (2017) x170489–; doi:10.1107/S2414314617004898

data_1546698
_publ_section_title
;
 <i>N</i>'-[Bis(methylsulfanyl)methylidene]-2-methoxybenzohydrazide
;
_journal_coeditor_code           FF4015
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170489
_journal_paper_doi               10.1107/S2414314617004898
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C11 H14 N2 O2 S2'
_chemical_formula_moiety         'C11 H14 N2 O2 S2'
_chemical_formula_sum            'C11 H14 N2 O2 S2'
_chemical_formula_weight         270.36
_chemical_name_systematic
;
<i>N</i>'-[Bis(methylsulfanyl)methylidene]-2-methoxybenzohydrazide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.399(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7829(3)
_cell_length_b                   7.4284(3)
_cell_length_c                   21.9087(7)
_cell_measurement_reflns_used    2383
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.2940
_cell_measurement_theta_min      6.7340
_cell_volume                     1262.91(8)
_computing_cell_refinement
;
CrysAlisPro  (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro  (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro  (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick, 20015b)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4470
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.355
_diffrn_reflns_theta_min         4.047
_exptl_absorpt_coefficient_mu    3.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALE3 ABSPACK in CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.330
_refine_ls_extinction_coef       0.0078(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014/7</i> (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+0.3498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                2189
_reflns_number_total             2367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4015sup1.cif
_cod_data_source_block           I
_cod_database_code               1546698
_cod_database_fobs_code          1546698
_shelx_hkl_checksum              16186
_shelx_res_checksum              90949