Heterometallic Hydride Complexes of Rare-Earth Metals and Ruthenium through C‒H Bond Activation
Sobaczynski, Adam P.; Bauer, Tobias; Kempe, Rhett; Organometallics 32 (2013) 1363–; doi:10.1021/om301039g

data_4080276
_publ_section_title
;
 Heterometallic Hydride Complexes of Rare-Earth Metals and Ruthenium
 through C--H Bond Activation
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1363
_journal_paper_doi               10.1021/om301039g
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C35 H41 P2 Ru Y'
_chemical_formula_weight         713.60
_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                103.685(3)
_cell_angle_beta                 113.818(3)
_cell_angle_gamma                105.650(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4160(5)
_cell_length_b                   12.5160(5)
_cell_length_c                   13.7560(5)
_cell_measurement_reflns_used    19285
_cell_measurement_temperature    293(2)
_cell_volume                     1732.21(15)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6432
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.797
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                4627
_reflns_number_total             6432
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om301039g_si_002.cif
_cod_data_source_block           t357apsqma
_cod_original_cell_volume        1732.21(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080276
_cell_measurement_2theta_min     3.52
_cell_measurement_2theta_max     51.85