DFT Study of the Tetranuclear Lutetium and Yttrium Polyhydride Cluster Complexes [(C5Me4SiMe3)4Ln4H8] (Ln = Lu, Y) that Contain a Four-Coordinate Hydrogen Atom
Luo, Yi; Baldamus, Jens; Tardif, Olivier; Hou, Zhaomin; Organometallics 24 (2005) 4362–; doi:10.1021/om0502382

data_4075876
_publ_section_title
;
 DFT Study of the Tetranuclear Lutetium and Yttrium Polyhydride Cluster
 Complexes [(C5Me4SiMe3)4Ln4H8] (Ln = Lu, Y) that Contain a
 Four-Coordinate Hydrogen Atom
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4362
_journal_paper_doi               10.1021/om0502382
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C48 H92 Si4 Y4, 0.5(C6 H14)'
_chemical_formula_sum            'C51 H99 Si4 Y4'
_chemical_formula_weight         1180.30
_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, except for hydrides'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.4560(10)
_cell_angle_beta                 88.6600(10)
_cell_angle_gamma                65.4270(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1883(7)
_cell_length_b                   13.0252(8)
_cell_length_c                   22.5108(13)
_cell_measurement_reflns_used    12010
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     3115.3(3)
_computing_cell_refinement       'SAINT (AXS-BRUKER)'
_computing_data_collection       'SMART (AXS-BRUKER)'
_computing_data_reduction        'SAINT (AXS-BRUKER)'
_computing_molecular_graphics    'XP (AXS-BRUKER)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'SMART APEX CCD-Diffractometer (AXS-BRUKER)'
_diffrn_measurement_method       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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36996
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_T_max  0.3200
_exptl_absorpt_correction_T_min  0.1798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (AXS-BRUKER)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         14699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.9094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                12010
_reflns_number_total             14699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0502382si20050330_080023.cif
_cod_data_source_block           r135tr1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075876