1,5-Bis[(1<i>E</i>)-3,4-dimethoxybenzylidene]thiocarbonohydrazide tetrahydrate
Sarojini, B. K.; Yathirajan, H. S.; Narayana, B.; Sunil, K.; Bolte, Michael; Acta Crystallographica Section E 63 (2007) o3521–o3521; doi:10.1107/S1600536807034265

data_2214487
_publ_section_title
;
 1,5-Bis[(1<i>E</i>)-3,4-dimethoxybenzylidene]thiocarbonohydrazide
 tetrahydrate
;
_journal_coeditor_code           AT2339
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3521
_journal_page_last               o3521
_journal_paper_doi               10.1107/S1600536807034265
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H22 N4 O4 S, 4H2 O'
_chemical_formula_moiety         'C19 H22 N4 O4 S, 4H2 O'
_chemical_formula_sum            'C19 H30 N4 O8 S'
_chemical_formula_weight         474.53
_chemical_name_systematic
;
1,5-Bis[(1E)-3,4-dimethoxybenzylidene]thiocarbonohydrazide tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.815(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9418(11)
_cell_length_b                   8.7714(7)
_cell_length_c                   16.6510(11)
_cell_measurement_reflns_used    17322
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.6
_cell_volume                     2325.5(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDSII two-circle'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18188
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         3.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9506
_exptl_absorpt_correction_T_min  0.9368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      2.451
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0583P)^2^+1.0873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                3712
_reflns_number_total             4349
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            at2339.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214487
_cod_database_fobs_code          2214487