<i>N</i>'^2^,<i>N</i>'^5^-Bis[(<i>E</i>)-2-hydroxybenzylidene]-3,4-dimethylthiophene-2,5-dicarbohydrazide
Zhang, Shao-Lin; Zhang, Ling; Wen, Qin-Mei; Geng, Rong-Xia; Zhou, Cheng-He; Acta Crystallographica Section E 68 (2012) o1752–; doi:10.1107/S1600536812020260

data_2235139
_publ_section_title
;
 <i>N</i>'^2^,<i>N</i>'^5^-Bis[(<i>E</i>)-2-hydroxybenzylidene]-3,4-dimethylthiophene-2,5-dicarbohydrazide
;
_journal_coeditor_code           LH5463
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1752
_journal_paper_doi               10.1107/S1600536812020260
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H20 N4 O4 S'
_chemical_formula_moiety         'C22 H20 N4 O4 S'
_chemical_formula_sum            'C22 H20 N4 O4 S'
_chemical_formula_weight         436.48
_chemical_name_systematic
;
<i>N</i>'^2^,<i>N</i>'^5^-Bis[(<i>E</i>)-2-hydroxybenzylidene]-
3,4-dimethylthiophene-2,5-dicarbohydrazide
;
_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                99.853(17)
_cell_angle_beta                 90.804(18)
_cell_angle_gamma                92.374(18)
_cell_formula_units_Z            2
_cell_length_a                   8.392(8)
_cell_length_b                   9.511(9)
_cell_length_c                   12.937(8)
_cell_measurement_reflns_used    1480
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.88
_cell_volume                     1016.2(15)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5573
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.304
_refine_ls_extinction_coef       0.0062(17)
_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   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0604P)^2^+0.0881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                2660
_reflns_number_total             3925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5463.cif
_cod_data_source_block           I
_cod_database_code               2235139
_cod_database_fobs_code          2235139