Synthesis of Pd complexes directly linked to the light-absorbing [(bpy)3Ru]2+ unit and their photochemical reactions toward styrenes
Inagaki, Akiko; Nakagawa, Hiroki; Akita, Munetaka; Inoue, Keiichi; Sakai, Makoto; Fujii, Masaaki; Dalton Transactions  (2008) 6709–6723; doi:10.1039/b809020c

data_7004592
_publ_section_title
;
 Synthesis of Pd complexes directly linked to the light-absorbing
 [(bpy)3Ru]2+ unit and their photochemical reactions toward styrenes
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6709
_journal_page_last               6723
_journal_paper_doi               10.1039/b809020c
_journal_year                    2008
_chemical_formula_sum            'C54 H53 F12 N9 O2 P2 Ru'
_chemical_formula_weight         1251.06
_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                109.13(2)
_cell_angle_beta                 104.13(3)
_cell_angle_gamma                106.40(3)
_cell_formula_units_Z            2
_cell_length_a                   13.285(10)
_cell_length_b                   14.900(10)
_cell_length_c                   16.507(9)
_cell_measurement_temperature    213(2)
_cell_volume                     2750(3)
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'imaging plate area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode X-ray generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_sigmaI/netI    0.1550
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18534
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_correction_T_min  0.9578
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0036(7)
_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   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         10855
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1047P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.2112
_reflns_number_gt                5121
_reflns_number_total             10855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809020c.txt
_cod_data_source_block           string2
_cod_original_cell_volume        2749(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004592