Tris{2-[4-(2-pyridyl)pyrimidin-2-ylsulfanyl]ethyl}amine
Wang, Jian-Quan; Zhang, Ya-Wen; Cheng, Lin; Acta Crystallographica Section E 65 (2009) o1889–o1890; doi:10.1107/S160053680902741X

data_2222875
_publ_section_title
;
 Tris{2-[4-(2-pyridyl)pyrimidin-2-ylsulfanyl]ethyl}amine
;
_journal_coeditor_code           SI2186
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1889
_journal_page_last               o1890
_journal_paper_doi               10.1107/S160053680902741X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C33 H30 N10 S3'
_chemical_formula_moiety         'C33 H30 N10 S3'
_chemical_formula_sum            'C33 H30 N10 S3'
_chemical_formula_weight         662.85
_chemical_name_systematic
;
Tris{2-[4-(2-pyridyl)pyrimidin-2-ylsulfanyl]ethyl}amine
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.169(3)
_cell_length_b                   25.670(5)
_cell_length_c                   7.6166(14)
_cell_measurement_reflns_used    787
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.40
_cell_volume                     3161.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.1050
_diffrn_reflns_av_sigmaI/netI    0.1211
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16502
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.9467
_exptl_absorpt_correction_T_min  0.9215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.251
_refine_ls_abs_structure_details 'Flack (1983), 2750 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.33(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6104
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0045P)^2^+0.8P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                3099
_reflns_number_total             6104
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2186.cif
_cod_data_source_block           I
_cod_database_code               2222875
_cod_database_fobs_code          2222875