Reactions of aromatic N-heterocycles with d0fn-metal alkyl complexes supported by chelating diamide ligands.
Diaconescu, Paula L.; Accounts of chemical research 43 (2010) 1352–1363; doi:10.1021/ar1000605

data_1502624
_publ_section_title
;
 Reactions of aromatic N-heterocycles with d0fn-metal alkyl complexes
 supported by chelating diamide ligands.
;
_journal_issue                   10
_journal_name_full               'Accounts of chemical research'
_journal_page_first              1352
_journal_page_last               1363
_journal_paper_doi               10.1021/ar1000605
_journal_volume                  43
_journal_year                    2010
_chemical_formula_moiety         'C41 H49 Fe Lu N2 O, C7'
_chemical_formula_sum            'C48 H49 Fe Lu N2 O'
_chemical_formula_weight         900.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           54
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.6899(18)
_cell_length_b                   23.815(2)
_cell_length_c                   16.4542(15)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      3.77
_cell_volume                     8107.5(12)
_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 0.996
_diffrn_measured_fraction_theta_max 0.977
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78167
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_T_max  0.8720
_exptl_absorpt_correction_T_min  0.7659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         12091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+79.7087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                9402
_reflns_number_total             12091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ar1000605_si_003.cif
_cod_data_source_block           1MesLu-(CH2Ar)(THF)
_cod_original_cell_volume        8107.3(12)
_cod_database_code               1502624