Reactions of Aromatic N-Heterocycles with Yttrium and Lutetium Benzyl Complexes Supported by a Pyridine-Diamide Ligand
Jie, Suyun; Diaconescu, Paula L.; Organometallics 29 (2010) 1222–; doi:10.1021/om901052e

data_4067632
_publ_section_title
;
 Reactions of Aromatic N-Heterocycles with Yttrium and Lutetium Benzyl
 Complexes Supported by a Pyridine-Diamide Ligand
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1222
_journal_paper_doi               10.1021/om901052e
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C39 H52 N7 Y, C5 H12'
_chemical_formula_sum            'C44 H64 N7 Y'
_chemical_formula_weight         779.93
_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                68.659(2)
_cell_angle_beta                 78.608(2)
_cell_angle_gamma                76.991(2)
_cell_formula_units_Z            4
_cell_length_a                   15.316(3)
_cell_length_b                   16.488(4)
_cell_length_c                   18.773(4)
_cell_measurement_reflns_used    6335
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      3.86
_cell_volume                     4267.3(16)
_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 0.989
_diffrn_measured_fraction_theta_max 0.968
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38525
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_correction_T_min  0.8276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.544
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         20595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0659P)^2^+1.9447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                13423
_reflns_number_total             20595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901052e_si_002.cif
_cod_data_source_block           2Y
_cod_original_cell_volume        4267.5(16)
_cod_database_code               4067632