2-Benzoyl-1-<i>tert</i>-butyl-2-(1,2-dibenzoyl-2-<i>tert</i>-butylhydrazinosulfanyl)-1-(3,5-dimethylbenzoyl)hydrazine
Shang, Jian; Wang, Qing-Min; Song, Hai-Bin; Huang, Run-Qiu; Chen, Li; Mao, Chun-Hui; Acta Crystallographica Section E 61 (2005) o936–o938; doi:10.1107/S1600536805006537

data_2205609
_publ_section_title
2-Benzoyl-1-<i>tert</i>-butyl-2-(1,2-dibenzoyl-2-<i>tert</i>-butylhydrazinosulfanyl)-1-(3,5-dimethylbenzoyl)hydrazine
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o936
_journal_page_last               o938
_journal_paper_doi               10.1107/S1600536805006537
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C38 H42 N4 O4 S'
_chemical_formula_moiety         'C38 H42 N4 O4 S'
_chemical_formula_sum            'C38 H42 N4 O4 S'
_chemical_formula_weight         650.82
_chemical_name_systematic
;
2-Benzoyl-1-tert-butyl-2-(2-tert-butyl-1,2-dibenzoylhydrazinosulfanyl)-
1-(3,5-dimethylbenzoyl)hydrazine
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.678(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.641(2)
_cell_length_b                   14.2886(18)
_cell_length_c                   17.112(2)
_cell_measurement_reflns_used    3695
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.58
_cell_volume                     3528.7(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART1000 CCD 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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20399
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.113
_refine_ls_R_factor_gt           0.045
_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^)+(0.06P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.104
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                3786
_reflns_number_total             7258
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6044.cif
_cod_data_source_block           I
_cod_original_cell_volume        3528.5(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205609
_cod_database_fobs_code          2205609