Methyl 3-(2-hydroxybenzylidene)-2-methyldithiocarbazate
Hazari, S. K. S.; Suarez, Sebastian; Ganguly, Biplab; Doctorovich, Fabio; G. Roy, Tapashi; Acta Crystallographica Section E 68 (2012) o1533–; doi:10.1107/S160053681201731X

data_2234765
_publ_section_title
;
 Methyl 3-(2-hydroxybenzylidene)-2-methyldithiocarbazate
;
_journal_coeditor_code           QM2064
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1533
_journal_paper_doi               10.1107/S160053681201731X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H12 N2 O S2'
_chemical_formula_moiety         'C10 H12 N2 O S2'
_chemical_formula_sum            'C10 H12 N2 O S2'
_chemical_formula_weight         240.34
_chemical_name_systematic
;
Methyl 3-(2-hydroxybenzylidene)-2-methyldithiocarbazate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.411(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3561(16)
_cell_length_b                   8.9033(13)
_cell_length_c                   11.5045(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      4.01
_cell_volume                     1162.8(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16680
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.6976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                2039
_reflns_number_total             2833
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qm2064.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234765
_cod_database_fobs_code          2234765