2,9-Di-(2'-pyridyl)-1,10-phenanthroline: A Tetradentate Ligand for Ru(II)
Ruifa Zong; Randolph P. Thummel; Journal of the American Chemical Society 126 (2004) 10800–10801; doi:10.1021/ja047410y

data_4112920
_publ_section_title
;
 2,9-Di-(2'-pyridyl)-1,10-phenanthroline: A Tetradentate Ligand for Ru(II)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10800
_journal_page_last               10801
_journal_paper_doi               10.1021/ja047410y
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C36 H34 N8 Ru 2+, 2 P F6 -, C3 H6 O'
_chemical_formula_sum            'C39 H40 F12 N8 O P2 Ru'
_chemical_formula_weight         1027.80
_chemical_name_systematic
; 
 ? 
;
_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                102.309(1)
_cell_angle_beta                 93.762(1)
_cell_angle_gamma                96.210(1)
_cell_formula_units_Z            2
_cell_length_a                   8.6475(5)
_cell_length_b                   11.3708(7)
_cell_length_c                   22.7506(14)
_cell_measurement_reflns_used    5950
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      1.84
_cell_volume                     2163.7(2)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10016
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark lavender'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       'Rectangular column'
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0004(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   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.282
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+3.4957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                4957
_reflns_number_total             6349
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ja047410ysi20040511_031311.cif
_cod_data_source_block           k861
_cod_database_code               4112920