A Novel Heteroditopic Terpyridine-Pincer Ligand as Building Block for Mono- and Heterometallic Pd(II) and Ru(II) Complexes
Gagliardo, Marcella; Rodríguez, Gema; Dam, Henk H.; Lutz, Martin; Spek, Anthony L.; Havenith, Remco W. A.; Coppo, Paolo; De Cola, Luisa; Hartl, František; van Klink, Gerard P. M.; van Koten, Gerard; Inorganic Chemistry 45 (2006) 2143–2155; doi:10.1021/ic051967c

data_4331979
_publ_section_title
;
 A Novel Heteroditopic Terpyridine-Pincer Ligand as Building Block for
 Mono- and Heterometallic Pd(II) and Ru(II) Complexes
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2143
_journal_page_last               2155
_journal_paper_doi               10.1021/ic051967c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C54 H56 Br2 N10 Ru, 2(F6 P), 0.4(C2 H3 N)'
_chemical_formula_sum            'C54.8 H57.2 Br2 F12 N10.4 P2 Ru'
_chemical_formula_weight         1412.34
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.9444(6)
_cell_angle_beta                 84.7470(5)
_cell_angle_gamma                68.7656(6)
_cell_formula_units_Z            2
_cell_length_a                   11.1057(2)
_cell_length_b                   14.4557(2)
_cell_length_c                   20.2558(4)
_cell_measurement_reflns_used    56993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      1.02
_cell_volume                     3017.99(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30377
_diffrn_reflns_theta_full        22.24
_diffrn_reflns_theta_max         22.24
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         7622
_refine_ls_number_restraints     1679
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0982P)^2^+15.4931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                6281
_reflns_number_total             7622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic051967csup1.cif
_cod_data_source_block           s2478a
_cod_original_formula_sum        'C54.80 H57.20 Br2 F12 N10.40 P2 Ru'
_cod_database_code               4331979