Organoaluminum-Assisted Formation of Rare-Earth Metal Imide Complexes
Schädle, Dorothea; Schädle, Christoph; Törnroos, Karl W.; Anwander, Reiner; Organometallics 31 (2012) 5101–; doi:10.1021/om300443x

data_4078835
_publ_section_title
;
 Organoaluminum-Assisted Formation of Rare-Earth Metal Imide Complexes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              5101
_journal_paper_doi               10.1021/om300443x
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C44 H82 Al2 N2 Nd2'
_chemical_formula_sum            'C44 H82 Al2 N2 Nd2'
_chemical_formula_weight         981.56
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                62.306(12)
_cell_angle_beta                 85.093(11)
_cell_angle_gamma                88.038(13)
_cell_formula_units_Z            1
_cell_length_a                   9.6377(15)
_cell_length_b                   11.643(2)
_cell_length_c                   12.2647(15)
_cell_measurement_reflns_used    23159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.71
_cell_measurement_theta_min      6.62
_cell_volume                     1214.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20220
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  0.82617
_exptl_absorpt_correction_T_min  0.62720
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   MulAbs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.775
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0369P)^2^+1.6311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                5098
_reflns_number_total             5780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300443x_si_001.cif
_cod_data_source_block           Compound5c
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078835