1,5-Bis(2-methoxybenzylidene)thiocarbonohydrazide methanol monosolvate
Yu, Jianfeng; Tang, Shiming; Zeng, Jingbin; Yan, Zifeng; Acta Crystallographica Section E 69 (2013) o1147–; doi:10.1107/S1600536813016954

data_2238143
_publ_section_title
;
 1,5-Bis(2-methoxybenzylidene)thiocarbonohydrazide methanol monosolvate
;
_journal_coeditor_code           CV5415
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1147
_journal_paper_doi               10.1107/S1600536813016954
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H18 N4 O2 S, C H4 O'
_chemical_formula_moiety         'C17 H18 N4 O2 S, C H4 O'
_chemical_formula_sum            'C18 H22 N4 O3 S'
_chemical_formula_weight         374.46
_chemical_name_systematic
;
1,5-Bis(2-methoxybenzylidene)thiocarbonohydrazide methanol monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.938(3)
_cell_angle_beta                 80.796(3)
_cell_angle_gamma                79.550(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7223(15)
_cell_length_b                   10.232(2)
_cell_length_c                   12.648(3)
_cell_measurement_reflns_used    2955
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.143
_cell_measurement_theta_min      2.946
_cell_volume                     969.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4769
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_correction_T_min  0.9537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.208
_refine_ls_extinction_coef       0.038(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                2766
_reflns_number_total             3324
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5415.cif
_cod_data_source_block           I
_cod_original_cell_volume        969.3(3)
_cod_database_code               2238143
_cod_database_fobs_code          2238143