1,5-Bis[(1<i>E</i>)-(2-methoxyphenyl)methylene]thiocarbonohydrazide ethanol solvate
Fang, Xiao-Niu; Xu, Ya-Ping; Guo, Xue-Feng; Zeng, Xi-Rui; Acta Crystallographica Section E 62 (2006) o1052–o1054; doi:10.1107/S1600536806004983

data_2208238
_publ_section_title
;
 1,5-Bis[(1<i>E</i>)-(2-methoxyphenyl)methylene]thiocarbonohydrazide
 ethanol solvate
;
_journal_coeditor_code           AT6080
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1052
_journal_page_last               o1054
_journal_paper_doi               10.1107/S1600536806004983
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H18 N4 O2 S, C2 H6 O'
_chemical_formula_moiety         'C17 H18 N4 O2 S, C2 H6 O'
_chemical_formula_sum            'C19 H24 N4 O3 S'
_chemical_formula_weight         388.48
_chemical_melting_point          447.5
_chemical_name_systematic
;
1,5-Bis[(1E)-(2-methoxyphenyl)methylene]thiocarbonohydrazide
ethanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.547(2)
_cell_angle_beta                 74.645(2)
_cell_angle_gamma                83.177(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8197(8)
_cell_length_b                   10.3870(10)
_cell_length_c                   12.9400(10)
_cell_measurement_reflns_used    1377
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.903
_cell_measurement_theta_min      2.548
_cell_volume                     1006.26(16)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  APEX2
_computing_structure_solution    APEX2
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II area-detector'
_diffrn_measurement_method       '\f and \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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            7920
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3909
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0373P)^2^+0.2726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                2509
_reflns_number_total             3909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6080.cif
_cod_data_source_block           I
_cod_original_cell_volume        1006.3(2)
_cod_database_code               2208238
_cod_database_fobs_code          2208238