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_4070959
_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         'C67.5 H112.5 K0.5 O8.5 Sm6, C24 H48 K O6'
_chemical_formula_sum            'C91.5 H160.5 I0.5 K O14.5 Sm6'
_chemical_formula_weight         2497.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_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      2.3
_audit_creation_date             2005-07-18T11:47:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.6451(9)
_cell_length_b                   26.6451(9)
_cell_length_c                   26.6451(9)
_cell_measurement_reflns_used    9317
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     18917.0(11)
_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_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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      0.122744E-1
_diffrn_orient_matrix_UB_12      -0.318119E-1
_diffrn_orient_matrix_UB_13      -0.156803E-1
_diffrn_orient_matrix_UB_21      0.88208E-2
_diffrn_orient_matrix_UB_22      0.188096E-1
_diffrn_orient_matrix_UB_23      -0.312557E-1
_diffrn_orient_matrix_UB_31      0.34352E-1
_diffrn_orient_matrix_UB_32      0.65369E-2
_diffrn_orient_matrix_UB_33      0.136285E-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  0.053
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11862
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.93
_exptl_absorpt_correction_T_max  0.4924
_exptl_absorpt_correction_T_min  0.4016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+103.4728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.16
_reflns_number_gt                1938
_reflns_number_total             3095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701152k_si_004.cif
_cod_data_source_block           jul1605
_cod_database_code               4070959