1,5-Bis(4-isopropylbenzylidene)thiocarbonohydrazide
Han, Yan-Hua; Zhao, Qiao; Wang, Yong; Acta Crystallographica Section E 69 (2013) o1663–; doi:10.1107/S1600536813027293

data_2238711
_publ_section_title
;
 1,5-Bis(4-isopropylbenzylidene)thiocarbonohydrazide
;
_journal_coeditor_code           CV5428
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1663
_journal_paper_doi               10.1107/S1600536813027293
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H26 N4 S'
_chemical_formula_moiety         'C21 H26 N4 S'
_chemical_formula_sum            'C21 H26 N4 S'
_chemical_formula_weight         366.52
_chemical_name_systematic
;
1,5-Bis(4-isopropylbenzylidene)thiocarbonohydrazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.330(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.082(6)
_cell_length_b                   11.129(4)
_cell_length_c                   10.617(3)
_cell_measurement_reflns_used    1030
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.186
_cell_measurement_theta_min      2.651
_cell_volume                     2127.3(12)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX with a 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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10028
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     410
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0775
_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^)+(0.1P)^2^+0.1124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2362
_reflns_number_gt                1635
_reflns_number_total             3659
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5428.cif
_cod_data_source_block           I
_cod_original_cell_volume        2127.2(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238711