1,3-Bis[4-(4-pyridyl)pyrimidin-2-ylsulfanyl]propane
Sun, Yan-Yan; Dong, Hua-Ze; Cheng, Lin; Acta Crystallographica Section E 64 (2008) o901–; doi:10.1107/S1600536808010854

data_2218062
_publ_section_title
;
 1,3-Bis[4-(4-pyridyl)pyrimidin-2-ylsulfanyl]propane
;
_journal_coeditor_code           BT2695
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o901
_journal_paper_doi               10.1107/S1600536808010854
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H18 N6 S2'
_chemical_formula_moiety         'C21 H18 N6 S2'
_chemical_formula_sum            'C21 H18 N6 S2'
_chemical_formula_weight         418.55
_chemical_name_systematic
;
1,3-Bis[4-(4-pyridyl)pyrimidin-2-ylsulfanyl]propane
;
_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                98.972(5)
_cell_angle_beta                 90.688(5)
_cell_angle_gamma                112.632(5)
_cell_formula_units_Z            2
_cell_length_a                   9.986(3)
_cell_length_b                   10.057(3)
_cell_length_c                   10.645(3)
_cell_measurement_reflns_used    765
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.008
_cell_measurement_theta_min      2.451
_cell_volume                     971.6(5)
_computing_cell_refinement       'SMART (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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5163
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0588
_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^)+(0.1031P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                2986
_reflns_number_total             3720
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2695.cif
_cod_data_source_block           I
_cod_original_formula_sum        ' C21 H18 N6 S2'
_cod_database_code               2218062
_cod_database_fobs_code          2218062