The first structurally characterized cationic lanthanide‒alkyl complexesElectronic supplementary information (ESI) available: experimental and spectroscopic details. See http://www.rsc.org/suppdata/cc/b2/b201613n/
Arndt, Stefan; Spaniol, Thomas P.; Okuda, Jun; Chemical Communications  (2002) 896–; doi:10.1039/b201613n

data_7114398
_publ_section_title
;
 The first structurally characterized cationic lanthanide--alkyl
 complexesElectronic supplementary information (ESI) available:
 experimental and spectroscopic details. See
 http://www.rsc.org/suppdata/cc/b2/b201613n/
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              896
_journal_paper_doi               10.1039/b201613n
_journal_year                    2002
_chemical_formula_sum            'C43 H74 B Cl Lu O6 Si3'
_chemical_formula_weight         992.52
_chemical_name_systematic
;
1,4,7,10,13,16-hexaoxacyclooctadecane-
bis(trimethylsilylmethyl)lutetium(III)-
trimethylsilylmethyltriphenylborate 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5050(5)
_cell_length_b                   16.3955(8)
_cell_length_c                   30.297(2)
_cell_measurement_temperature    183(2)
_cell_volume                     5218.2(5)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-III for Windows (Farraguia, 1997)'
_computing_publication_material
'WinGX Publication Routines (Farraguia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'? Bruker AXS diffactometer with CCD detector'
_diffrn_measurement_method       \w-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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            48035
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  0.7324
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         12892
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                10241
_reflns_number_total             12892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201613n.txt
_cod_data_source_block           sa23
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7114398