4-[4-(Methylsulfanyl)phenyl]-6-phenyl-2,2'-bipyridine
Polson, Matthew I. J.; Scandola, Franco; Steel, Peter J.; Acta Crystallographica Section E 64 (2008) o279–o279; doi:10.1107/S1600536807065701

data_2217362
_publ_section_title
;
 4-[4-(Methylsulfanyl)phenyl]-6-phenyl-2,2'-bipyridine
;
_journal_coeditor_code           WW2105
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o279
_journal_page_last               o279
_journal_paper_doi               10.1107/S1600536807065701
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C23 H18 N2 S'
_chemical_formula_moiety         'C23 H18 N2 S'
_chemical_formula_sum            'C23 H18 N2 S'
_chemical_formula_weight         354.45
_chemical_name_systematic
;
4-[4-(Methylsulfanyl)phenyl]-6-phenyl-2,2'-bipyridine
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.262(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.189(3)
_cell_length_b                   5.3617(8)
_cell_length_c                   17.084(3)
_cell_measurement_reflns_used    1819
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.921
_cell_measurement_theta_min      2.650
_cell_volume                     1756.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Version 1.08; Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_sigmaI/netI    0.1217
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19871
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.598537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                1442
_reflns_number_total             3118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2105.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217362
_cod_database_fobs_code          2217362