Bis[2-((4,6-dimethylpyrimidin-2-yl){2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethyl}amino)ethyl] disulfide
Wang, Guo-Qing; Ma, Cong-Hui; Li, Wen-Ge; Li, Xiao-Feng; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) o2517–; doi:10.1107/S1600536810035245

data_2228110
_publ_section_title
;
 Bis[2-((4,6-dimethylpyrimidin-2-yl){2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethyl}amino)ethyl]
 disulfide
;
_journal_coeditor_code           XU5021
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2517
_journal_paper_doi               10.1107/S1600536810035245
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C32 H44 N10 S4'
_chemical_formula_moiety         'C32 H44 N10 S4'
_chemical_formula_sum            'C32 H44 N10 S4'
_chemical_formula_weight         697.01
_chemical_name_systematic
;
Bis[2-((4,6-dimethylpyrimidin-2-yl){2-[(4,6-dimethylpyrimidin-2-
yl)sulfanyl]ethyl}amino)ethyl] disulfide
;
_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                106.382(4)
_cell_angle_beta                 103.276(4)
_cell_angle_gamma                102.294(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7626(5)
_cell_length_b                   12.7672(6)
_cell_length_c                   13.7444(7)
_cell_measurement_reflns_used    5344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5
_cell_measurement_theta_min      4.6
_cell_volume                     1840.15(17)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire 3 diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11434
_diffrn_reflns_theta_full        72.63
_diffrn_reflns_theta_max         72.63
_diffrn_reflns_theta_min         4.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.665
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.749
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1399P)^2^+1.4306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2519
_reflns_number_gt                5177
_reflns_number_total             7060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5021.cif
_cod_data_source_block           I
_cod_database_code               2228110
_cod_database_fobs_code          2228110