1,4-Bis[(<i>Z</i>)-2-(3-mesityl-3-methylcyclobutyl)-2-(thiosemicarbazono)ethyl]piperazine dimethyl sulfoxide disolvate
Çiğdem Yüksektepe; Serkan Soylu; Hanife Saraçoğlu; Nezihe Çalışkan; Alaaddin Çukurovalı; Íbrahim Yılmaz; Cavit Kazaz; Acta Crystallographica Section E 61 (2005) o2384–o2386; doi:10.1107/S1600536805020350

data_2206333
_publ_section_title
;1,4-Bis[(<i>Z</i>)-2-(3-mesityl-3-methylcyclobutyl)-2-(thiosemicarbazono)ethyl]piperazine
 dimethyl sulfoxide disolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2384
_journal_page_last               o2386
_journal_paper_doi               10.1107/S1600536805020350
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C38 H56 N8 S2 , 2C2 H6 O S'
_chemical_formula_moiety         'C38 H56 N8 S2 , 2C2 H6 O S'
_chemical_formula_sum            'C42 H68 N8 O2 S4'
_chemical_formula_weight         845.28
_chemical_name_systematic
;
1,4-Bis{[(2Z)-2-(3-mesityl-3-methylcyclobutyl)-2-one thiosemicarbazono]ethyl}
piperazine dimethylsulfoxide disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.744(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.861(11)
_cell_length_b                   13.386(6)
_cell_length_c                   20.451(13)
_cell_measurement_reflns_used    38974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      1.49
_cell_volume                     4887(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25636
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.8755
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.94
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8599
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.94
_refine_ls_R_factor_all          0.117
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0946P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.148
_refine_ls_wR_factor_ref         0.174
_reflns_number_gt                4458
_reflns_number_total             8599
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6012.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206333