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_1513216
_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         'C37.55 H28.36 N6 Ru1, 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C41.55 H38.36 F12 N6 O P2 Ru'
_chemical_formula_weight         1028.75
_chemical_name_common            turro1923
_chemical_name_systematic
;
 ?
;
_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             2012-11-16T11:11:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.583(2)
_cell_angle_beta                 92.110(2)
_cell_angle_gamma                99.0590(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9878(3)
_cell_length_b                   11.8660(3)
_cell_length_c                   18.5529(4)
_cell_measurement_reflns_used    9291
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_measurement_wavelength     0.71073
_cell_volume                     2142.96(10)
_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      0.0131957
_diffrn_orient_matrix_UB_12      0.0337534
_diffrn_orient_matrix_UB_13      -0.0460267
_diffrn_orient_matrix_UB_21      0.082411
_diffrn_orient_matrix_UB_22      -0.0371811
_diffrn_orient_matrix_UB_23      -0.0082978
_diffrn_orient_matrix_UB_31      -0.0578842
_diffrn_orient_matrix_UB_32      -0.0703062
_diffrn_orient_matrix_UB_33      -0.0282353
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16618
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.11
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1039
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.165
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9727
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+1.7735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1782
_reflns_number_gt                7687
_reflns_number_total             9727
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jp4085684_si_002.cif
_cod_data_source_block           cbd033
_cod_database_code               1513216