Dihydrogen Addition in a Dinuclear Rare-Earth Metal Hydride Complex Supported by a Metalated TREN Ligand
Ajay Venugopal; Waldemar Fegler; Thomas P. Spaniol; Laurent Maron; Jun Okuda; Journal of the American Chemical Society 133 (2011) 17574–17577; doi:10.1021/ja207180x

data_4107053
_publ_contact_author
;       Jun Okuda
        Institute of Inorganic Chemistry
        RWTH Aachen University
        Landoltweg 1
        D-52056 Aachen
        Germany
;
_publ_contact_author_address
;
Institut fur Anorganische Chemie
RWTH Aachen
Landoltweg 1
Aachen
D-52056
Germany
;
_publ_contact_author_email       jun.okuda@ac.rwth-aachen.de
_publ_contact_author_fax         '+49 241 80 92644'
_publ_contact_author_name        'Jun Okuda'
_publ_contact_author_phone       '+49 241 80 94645'
_publ_section_title
;
 Dihydrogen Addition in a Dinuclear Rare-Earth Metal Hydride Complex
 Supported by a Metalated TREN Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17574
_journal_page_last               17577
_journal_paper_doi               10.1021/ja207180x
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C38 H52 N4 O2 Y, C32 H12 B F24'
_chemical_formula_sum            'C70 H64 B F24 N4 O2 Y'
_chemical_formula_weight         1548.97
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 104.850(6)
_cell_angle_gamma                100.939(6)
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_cell_length_b                   18.744(7)
_cell_length_c                   18.984(7)
_cell_measurement_reflns_used    1111
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.0
_cell_volume                     3498(2)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEX Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'INCOATEC microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1762
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_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36467
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.8870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Mulabs Platon'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         11965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.0689
_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^)+(0.0281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                5012
_reflns_number_total             11965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207180x_si_002_1.cif
_cod_data_source_block           6-Y
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4107053