A Heteroleptic Bis(tridentate)ruthenium(II) Polypyridine Complex with Improved Photophysical Properties and Integrated Functionalizability
Aaron Breivogel; Christoph Förster; Katja Heinze; Inorganic Chemistry 49 (2010) 7052–7056; doi:10.1021/ic1007236

data_4316205
_publ_contact_author
;
       Prof. Dr. Katja Heinze
       Institute of Inorganic and Analytical Chemistry
       Johannes Gutenberg University Mainz
       Duesbergweg 10-14
       55128 Mainz
       Germany
;
_publ_contact_author_email       katja.heinze@uni-mainz.de
_publ_contact_author_fax         '049 6131 39-27277'
_publ_contact_author_phone       '049 6131 39-25886'
_publ_section_title
;
 A Heteroleptic Bis(tridentate)ruthenium(II) Polypyridine Complex with
 Improved Photophysical Properties and Integrated Functionalizability
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7052
_journal_page_last               7056
_journal_paper_doi               10.1021/ic1007236
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C37 H35 F12 N9 O2 P2 Ru'
_chemical_formula_weight         1028.75
_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                68.413(2)
_cell_angle_beta                 73.337(2)
_cell_angle_gamma                73.704(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9005(9)
_cell_length_b                   13.2663(10)
_cell_length_c                   14.7564(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2034.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1026
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44719
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.27024
_exptl_absorpt_correction_T_min  0.82045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.508
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9793
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                7251
_reflns_number_total             9793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1007236_si_005.cif
_cod_data_source_block           ab1
_cod_database_code               4316205