Characterization of Low Energy Charge Transfer Transitions in (terpyridine)(bipyridine)Ruthenium(II) Complexes and their Cyanide-Bridged Bi- and Tri-Metallic Analogues
Chia-Nung Tsai; Marco M. Allard; Richard L. Lord; Dao-Wen Luo; Yuan-Jang Chen; H. Bernhard Schlegel; John F. Endicott; Inorganic Chemistry 50 (2011) 11965–11977; doi:10.1021/ic2010387

data_4326974
_publ_section_title
;
 Characterization of Low Energy Charge Transfer Transitions in
 (terpyridine)(bipyridine)Ruthenium(II) Complexes and their
 Cyanide-Bridged Bi- and Tri-Metallic Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11965
_journal_page_last               11977
_journal_paper_doi               10.1021/ic2010387
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C72 H54 N16 Ru3, 4(F6 P)'
_chemical_formula_sum            'C72 H54 F24 N16 P4 Ru3'
_chemical_formula_weight         2026.40
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_cell_angle_alpha                72.368(2)
_cell_angle_beta                 77.656(2)
_cell_angle_gamma                74.812(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2454(4)
_cell_length_b                   14.6811(4)
_cell_length_c                   20.8998(6)
_cell_measurement_reflns_used    13943
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.1977
_cell_measurement_theta_min      2.8415
_cell_volume                     3976.9(2)
_computing_cell_refinement
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35383
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.87
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET) 
(compiled Aug 27 2009,17:19:36) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.039
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         18347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1224P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2004
_reflns_number_gt                10262
_reflns_number_total             18347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2010387_si_002_2.cif
_cod_data_source_block           ru3i
_cod_original_cell_volume        3976.94(19)
_cod_database_code               4326974