Samarium(III) Pentalene Sandwich Compounds [Sm(η8-C8H4{SiiPr3-1,4}2)(Cp*)] and [Sm(η8-C8H4{SiiPr3-1,4}2)(η5-C8H5{SiiPr3-1,4}2)] and a Mixed-Valence Hexasamarium Cluster Derived from Sm(II)-Based Solvent Activation
Summerscales, Owen T.; Johnston, David R.; Cloke, F. Geoffrey N.; Hitchcock, Peter B.; Organometallics 27 (2008) 5612–; doi:10.1021/om701152k

data_4070957
_publ_section_title
;
 Samarium(III) Pentalene Sandwich Compounds
 [Sm(\h8-C8H4{SiiPr3-1,4}2)(Cp*)] and
 [Sm(\h8-C8H4{SiiPr3-1,4}2)(\h5-C8H5{SiiPr3-1,4}2)] and a Mixed-Valence
 Hexasamarium Cluster Derived from Sm(II)-Based Solvent Activation
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5612
_journal_paper_doi               10.1021/om701152k
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H61 Si2 Sm'
_chemical_formula_sum            'C36 H61 Si2 Sm'
_chemical_formula_weight         700.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2007-12-06T14:20:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.501(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4072(5)
_cell_length_b                   11.7609(4)
_cell_length_c                   18.7910(5)
_cell_measurement_reflns_used    34028
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     3625.84(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.55197E-2
_diffrn_orient_matrix_UB_12      -0.826553E-1
_diffrn_orient_matrix_UB_13      0.115572E-1
_diffrn_orient_matrix_UB_21      -0.20791E-1
_diffrn_orient_matrix_UB_22      0.147822E-1
_diffrn_orient_matrix_UB_23      0.490035E-1
_diffrn_orient_matrix_UB_31      -0.570291E-1
_diffrn_orient_matrix_UB_32      -0.133891E-1
_diffrn_orient_matrix_UB_33      -0.17244E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29669
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.7778
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7112
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+8.7338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                5389
_reflns_number_total             7112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701152k_si_002.cif
_cod_data_source_block           dec407
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4070957