Bimetallic Cleavage of Aromatic C-H Bonds by Rare-Earth-Metal Complexes.
Huang, Wenliang; Dulong, Florian; Khan, Saeed I.; Cantat, Thibault; Diaconescu, Paula L.; Journal of the American Chemical Society  (2014) 141208061549006–; doi:10.1021/ja510761j

data_4123102
_publ_section_title
;
 Bimetallic Cleavage of Aromatic C-H Bonds by Rare-Earth-Metal Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141208061549006
_journal_paper_doi               10.1021/ja510761j
_journal_year                    2014
_chemical_formula_sum            'C46 H60 Fe Li Lu N2 O Si2'
_chemical_formula_weight         950.90
_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                80.603(3)
_cell_angle_beta                 86.689(3)
_cell_angle_gamma                62.727(3)
_cell_formula_units_Z            2
_cell_length_a                   11.682(4)
_cell_length_b                   11.922(4)
_cell_length_c                   17.793(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2172.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.899
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28597
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.85
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    2.683
_exptl_absorpt_correction_T_max  0.6437
_exptl_absorpt_correction_T_min  0.5773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         12297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.4651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                11015
_reflns_number_total             12297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja510761j_si_001.cif
_cod_data_source_block           pld1327sm
_cod_original_cell_volume        2172.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4123102