Selective Photoinduced Ligand Exchange in a New Tris-Heteroleptic Ru(II) Complex.
Albani, Bryan A.; Durr, Christopher B.; Turro, Claudia; The journal of physical chemistry. A 117 (2013) 13885–13892; doi:10.1021/jp4085684

data_1513215
_publ_section_title
;
 Selective Photoinduced Ligand Exchange in a New Tris-Heteroleptic Ru(II)
 Complex.
;
_journal_issue                   50
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              13885
_journal_page_last               13892
_journal_paper_doi               10.1021/jp4085684
_journal_volume                  117
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H26 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C34 H26 F12 N6 P2 Ru'
_chemical_formula_weight         909.62
_chemical_name_common            turro1917
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-10-18T17:46:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.0040(10)
_cell_angle_beta                 99.6530(10)
_cell_angle_gamma                97.4680(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2377(2)
_cell_length_b                   11.7776(2)
_cell_length_c                   15.0852(2)
_cell_measurement_reflns_used    7963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_measurement_wavelength     0.71073
_cell_volume                     1753.65(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0998967
_diffrn_orient_matrix_UB_12      0.0188394
_diffrn_orient_matrix_UB_13      0.0088258
_diffrn_orient_matrix_UB_21      -0.0049197
_diffrn_orient_matrix_UB_22      0.0837597
_diffrn_orient_matrix_UB_23      0.0196141
_diffrn_orient_matrix_UB_31      0.007865
_diffrn_orient_matrix_UB_32      -0.0128939
_diffrn_orient_matrix_UB_33      0.0646946
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_unetI/netI     0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15661
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.3
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+1.6991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                6922
_reflns_number_total             7967
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jp4085684_si_002.cif
_cod_data_source_block           cbd028
_cod_database_code               1513215