1,2-Bis[4-(2-pyridyl)pyrimidin-2-ylsulfanyl]ethane
Rong Li; Acta Crystallographica Section E 62 (2006) o5480–o5481; doi:10.1107/S1600536806045879

data_2211457
_publ_section_title
;
 1,2-Bis[4-(2-pyridyl)pyrimidin-2-ylsulfanyl]ethane
;
_journal_coeditor_code           HK2157
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5480
_journal_page_last               o5481
_journal_paper_doi               10.1107/S1600536806045879
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H16 N6 S2'
_chemical_formula_moiety         'C20 H16 N6 S2'
_chemical_formula_sum            'C20 H16 N6 S2'
_chemical_formula_weight         404.53
_chemical_name_systematic
;
1,2-Bis[4-(2-pyridyl)pyrimidin-2-ylsulfanyl]ethane
;
_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                 99.221(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.307(2)
_cell_length_b                   11.672(3)
_cell_length_c                   8.7531(19)
_cell_measurement_reflns_used    2282
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.2715
_cell_measurement_theta_min      2.8217
_cell_volume                     938.6(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4756
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.9308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0636
_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^)+(0.1197P)^2^+0.8118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                1337
_reflns_number_total             1706
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2157.cif
_cod_data_source_block           I
_cod_original_cell_volume        938.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211457
_cod_database_fobs_code          2211457