Half-Sandwich Rare-Earth-Metal Alkylaluminate Complexes Bearing Peripheral Boryl Ligands
Dettenrieder, Nicole; Hollfelder, Christoph O.; Jende, Lars N.; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Organometallics 33 (2014) 1528–; doi:10.1021/om401163a

data_4082926
_publ_section_title
;
 Half-Sandwich Rare-Earth-Metal Alkylaluminate Complexes Bearing
 Peripheral Boryl Ligands
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1528
_journal_paper_doi               10.1021/om401163a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C77 H126 Al2 B2 Lu N4'
_chemical_formula_weight         1358.37
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-03-11 # Formatted by publCIF

;
_cell_angle_alpha                82.408(2)
_cell_angle_beta                 83.6630(10)
_cell_angle_gamma                79.017(2)
_cell_formula_units_Z            4
_cell_length_a                   13.4966(3)
_cell_length_b                   18.6094(5)
_cell_length_c                   32.8876(9)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.21
_cell_measurement_theta_min      5.386
_cell_volume                     8006.9(4)
_computing_cell_refinement       SAINT
_computing_data_collection       COSMO
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       omega/phi
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            147789
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_correction_T_min  0.7183
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.421
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1754
_refine_ls_number_reflns         35277
_refine_ls_number_restraints     2953
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+7.7712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                27356
_reflns_number_total             35277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401163a_si_002.cif
_cod_data_source_block           bw21bsq
_cod_depositor_comments          'Adding full bibliography for 4082926.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082926
_publcif_datablock.id            {9a7a6594-c30c-4104-9ae8-c9931a1ff0f0}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n