2-Methyl-<i>N</i>,<i>N</i>'-bis[2-(methylsulfanyl)ethyl]-2-(2-pyridyl)-<i>N</i>,<i>N</i>'-ditosylpropane-1,3-diamine
Michels, Janel T.; O'Malley, Briana G.; Klein, Eric L.; Yang, Lei; Grohmann, Andreas; Houser, Robert P.; Acta Crystallographica Section E 61 (2005) o3834–o3836; doi:10.1107/S1600536805033726

data_2207330
_publ_section_title
2-Methyl-<i>N</i>,<i>N</i>'-bis[2-(methylsulfanyl)ethyl]-2-(2-pyridyl)-<i>N</i>,<i>N</i>'-ditosylpropane-1,3-diamine
_journal_coeditor_code           RZ6124
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3834
_journal_page_last               o3836
_journal_paper_doi               10.1107/S1600536805033726
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C29 H39 N3 O4 S4'
_chemical_formula_moiety         'C29 H39 N3 O4 S4'
_chemical_formula_sum            'C29 H39 N3 O4 S4'
_chemical_formula_weight         621.87
_chemical_melting_point          133
_chemical_name_systematic
;
2-Methyl-N,N'-bis[2-(methylsulfanyl)ethyl]-2-(2-pyridyl)-N,N'-ditosylpropane-
1,3-diamine
;
_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
_cell_angle_alpha                92.881(3)
_cell_angle_beta                 112.681(3)
_cell_angle_gamma                99.595(3)
_cell_formula_units_Z            2
_cell_length_a                   11.446(2)
_cell_length_b                   12.166(2)
_cell_length_c                   12.584(2)
_cell_measurement_reflns_used    8357
_cell_measurement_temperature    97(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.33
_cell_volume                     1581.5(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      97(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17215
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_correction_T_min  0.8572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0437
_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^)+(0.07P)^2^+1.42P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                5852
_reflns_number_total             6174
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6124.cif
_cod_data_source_block           I
_cod_database_code               2207330
_cod_database_fobs_code          2207330