Synthesis and Characterization of 2,6-Di(quinolin-8-yl)pyridines. New Ligands for Bistridentate Ru^II^ Complexes with Microsecond Luminescent Lifetimes
Michael Jäger; Lars Eriksson; Jonas Bergquist; Olof Johansson; Journal of Organic Chemistry 72 (2007) 10227–10230; doi:10.1021/jo7015373

data_4023035
_publ_section_title
;
 Synthesis and Characterization of 2,6-Di(quinolin-8-yl)pyridines.
 New Ligands for Bistridentate Ru^II^ Complexes with Microsecond
 Luminescent Lifetimes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10227
_journal_page_last               10230
_journal_paper_doi               10.1021/jo7015373
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C23 H16 N4'
_chemical_formula_sum            'C23 H16 N4'
_chemical_formula_weight         348.40
_chemical_name_common            4-amino-2,6-di(quinolin-8-yl)pyridine
_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           'Manual editing of the cif from SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.193(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5535(11)
_cell_length_b                   21.7257(19)
_cell_length_c                   11.1055(17)
_cell_measurement_reflns_used    3606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      2.7
_cell_volume                     1766.8(4)
_computing_cell_refinement       'Cell (Stoe, 1997)'
_computing_data_collection       'Expose (Stoe, 1997)'
_computing_data_reduction        'Integrate (Stoe, 1997)'
_computing_molecular_graphics    'Diamond (BergerHoff, 1996)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '\f scan'
_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  0.2756
_diffrn_reflns_av_sigmaI/netI    0.2413
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12147
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.769
_refine_ls_R_factor_all          0.2379
_refine_ls_R_factor_gt           0.0824
_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^)+(0.0701P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.2264
_reflns_number_gt                795
_reflns_number_total             3085
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo7015373-File002.cif
_cod_data_source_block           r60_5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4023035