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_4123100
_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            'C35.7 H58.75 Fe I0.05 Lu N2 O2 Si2'
_chemical_formula_weight         841.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.3910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7679(12)
_cell_length_b                   29.678(4)
_cell_length_c                   12.8261(16)
_cell_measurement_temperature    105(2)
_cell_volume                     3707.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    3.177
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.9107
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0193
_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^)+(0.0122P)^2^+4.6529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                6036
_reflns_number_total             6525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja510761j_si_001.cif
_cod_data_source_block           pld1219sm
_cod_original_cell_volume        3707.2(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C35.70 H58.75 Fe I0.05 Lu N2 O2 Si2'
_cod_database_code               4123100