2-Methyl-1-(3-pyridylmethylene)thiosemicarbazone hemihydrate
Castillo-Cruz, Alfredo; Toscano, Rubén A.; Hernández-Ortega, Simón; Valdés-Martínez, Jesús; Acta Crystallographica Section E 63 (2007) o3334–o3334; doi:10.1107/S1600536807030760

data_2214124
_publ_section_title
;
 2-Methyl-1-(3-pyridylmethylene)thiosemicarbazone hemihydrate
;
_journal_coeditor_code           CI2398
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3334
_journal_page_last               o3334
_journal_paper_doi               10.1107/S1600536807030760
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H10 N4 S, 0.5H2 O'
_chemical_formula_moiety         'C8 H10 N4 S, 0.5(H2 O)'
_chemical_formula_sum            'C8 H11 N4 O0.5 S'
_chemical_formula_weight         203.27
_chemical_name_systematic
;
2-Methyl-1-(3-pyridylmethylene)thiosemicarbazone hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.901(2)
_cell_length_b                   10.0910(10)
_cell_length_c                   12.6810(10)
_cell_measurement_reflns_used    3795
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.40
_cell_volume                     2004.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8695
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.9240
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1830
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                1402
_reflns_number_total             1830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2398.cif
_cod_data_source_block           I
_cod_original_cell_volume        2004.2(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214124
_cod_database_fobs_code          2214124