Synthesis, structure and hydrosilylation activity of neutral and cationic rare-earth metal silanolate complexes.
Elvidge, Benjamin R.; Arndt, Stefan; Spaniol, Thomas P.; Okuda, Jun; Dalton transactions (Cambridge, England : 2003)  (2006) 890–901; doi:10.1039/b512285f

data_7006618
_publ_section_title
;
 Synthesis, structure and hydrosilylation activity of neutral and
 cationic rare-earth metal silanolate complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              890
_journal_page_last               901
_journal_paper_doi               10.1039/b512285f
_journal_year                    2006
_chemical_formula_sum            'C40 H98 O8 Sc2 Si6'
_chemical_formula_weight         965.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 103.614(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.337(3)
_cell_length_b                   20.339(3)
_cell_length_c                   19.066(3)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.67
_cell_measurement_theta_min      2.28
_cell_volume                     5780.3(17)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
isotypic replacement using the coordinates of C40 H98 O8 Si6 Y2
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0857
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78058
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.8076
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         14152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0743
_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^)+(0.0754P)^2^+3.1599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                11129
_reflns_number_total             14152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512285f.txt
_cod_data_source_block           be8
_cod_original_sg_symbol_H-M      'P 1 2(1)/n 1'
_cod_database_code               7006618