Heteronuclear bipyrimidine-bridged Ru‒Ln and Os‒Ln dyads: low-energy 3MLCT states as energy-donors to Yb(iii) and Nd(iii)
Lazarides, Theodore; Adams, Harry; Sykes, Daniel; Faulkner, Stephen; Calogero, Giuseppe; Ward, Michael D.; Dalton Transactions  (2008) 691–698; doi:10.1039/b714640j

data_7003240
_publ_section_title
;
 Heteronuclear bipyrimidine-bridged Ru--Ln and Os--Ln dyads: low-energy
 3MLCT states as energy-donors to Yb(iii) and Nd(iii)
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              691
_journal_page_last               698
_journal_paper_doi               10.1039/b714640j
_journal_year                    2008
_chemical_formula_sum            'C59 H65 F30 N8 Nd O10 Os P2'
_chemical_formula_weight         2012.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.428(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.213(2)
_cell_length_b                   11.2690(10)
_cell_length_c                   30.304(3)
_cell_measurement_reflns_used    8641
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.582
_cell_measurement_theta_min      4.565
_cell_volume                     8299.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            173473
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_correction_T_min  0.4589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3964
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.00030(4)
_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   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         19136
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+57.6499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                14687
_reflns_number_total             19136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714640j.txt
_cod_data_source_block           imw661
_cod_original_cell_volume        8299.6(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003240