Reactions of aromatic N-heterocycles with a lutetium benzyl complex supported by a ferrocene-diamide ligand.
Wong, Allison W.; Miller, Kevin L.; Diaconescu, Paula L.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6726–6731; doi:10.1039/c001927e

data_7025591
_publ_section_title
;
 Reactions of aromatic N-heterocycles with a lutetium benzyl complex
 supported by a ferrocene-diamide ligand.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6726
_journal_page_last               6731
_journal_paper_doi               10.1039/c001927e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C43 H59 Fe Lu N2 O2'
_chemical_formula_sum            'C43 H59 Fe Lu N2 O2'
_chemical_formula_weight         866.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.573(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.580(2)
_cell_length_b                   16.204(2)
_cell_length_c                   23.747(3)
_cell_measurement_reflns_used    4012
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.16
_cell_measurement_theta_min      3.91
_cell_volume                     7506.7(15)
_computing_cell_refinement       'Bruker APEX11'
_computing_data_collection       'Bruker APEX11'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30553
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_correction_T_min  0.7930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                5572
_reflns_number_total             8207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001927e.txt
_cod_data_source_block           1Ad-DME
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7025591