Tetra-, Penta-, and Hexanuclear Yttrium Hydride Clusters from Half-Sandwich Bis(aminobenzyl) Complexes Containing Various Cyclopentadienyl Ligands
Shima, Takanori; Nishiura, Masayoshi; Hou, Zhaomin; Organometallics 30 (2011) 2513–; doi:10.1021/om1012055

data_4064244
_publ_section_title
;
 Tetra-, Penta-, and Hexanuclear Yttrium Hydride Clusters from
 Half-Sandwich Bis(aminobenzyl) Complexes Containing Various
 Cyclopentadienyl Ligands
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2513
_journal_paper_doi               10.1021/om1012055
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C63 H111 O2 Y5'
_chemical_formula_weight         1345.07
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 114.8100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.782(2)
_cell_length_b                   13.2011(11)
_cell_length_c                   24.695(2)
_cell_measurement_reflns_used    40851
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.79
_cell_volume                     6741.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40851
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    4.293
_exptl_absorpt_correction_T_max  0.4805
_exptl_absorpt_correction_T_min  0.2227
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.009
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_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         15070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                8610
_reflns_number_total             15070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1012055_si_002.cif
_cod_data_source_block           5Et
_cod_original_cell_volume        6741.4(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4064244