4,4',4''-Tris(2-pyridyl)-2,2',2''-[(2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene)tris(sulfanediyl)]tripyrimidine
Zhang, Ya-Wen; Wang, Jian-Quan; Cheng, Lin; Acta Crystallographica Section E 65 (2009) o1831–; doi:10.1107/S1600536809026403

data_2222586
_publ_section_title
4,4',4''-Tris(2-pyridyl)-2,2',2''-[(2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene)tris(sulfanediyl)]tripyrimidine
_journal_coeditor_code           BT2991
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1831
_journal_paper_doi               10.1107/S1600536809026403
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C39 H33 N9 S3'
_chemical_formula_moiety         'C39 H33 N9 S3'
_chemical_formula_sum            'C39 H33 N9 S3'
_chemical_formula_weight         723.92
_chemical_name_systematic
;
4,4',4''-Tris(2-pyridyl)-2,2',2''-[(2,4,6-trimethylbenzene-1,3,5-
triyl)tris(methylene)tris(sulfanediyl)]tripyrimidine
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.369(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.966(2)
_cell_length_b                   10.520(2)
_cell_length_c                   31.959(6)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.42
_cell_volume                     3818.1(12)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.1073
_diffrn_reflns_av_sigmaI/netI    0.1295
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            17715
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.9436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1735
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.01P)^2^+1.28P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                2957
_reflns_number_total             6544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2991.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222586
_cod_database_fobs_code          2222586