Versatile Ln2(μ-NR)2-Imide Platforms for Ligand Exchange and Isoprene Polymerization
Schädle, Dorothea; Schädle, Christoph; Schneider, David; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Organometallics 34 (2015) 4994–; doi:10.1021/acs.organomet.5b00589

data_4087770
_publ_section_title
;
 Versatile Ln2(\m-NR)2-Imide Platforms for Ligand Exchange and Isoprene
 Polymerization
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4994
_journal_paper_doi               10.1021/acs.organomet.5b00589
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C35 H67 Al3 Ce2 N2'
_chemical_formula_weight         877.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                82.0940(10)
_cell_angle_beta                 84.6040(10)
_cell_angle_gamma                88.6410(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0720(2)
_cell_length_b                   11.0954(2)
_cell_length_c                   18.5984(4)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.56
_cell_measurement_theta_min      5.45
_cell_volume                     2049.42(7)
_computing_cell_refinement       SAINT
_computing_data_collection       COSMO
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3, POV-Ray'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_monochromator  'QUAZAR mulilayer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51664
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         1.853
_diffrn_source                   'Imus-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  0.7289
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.148
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         10156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+8.1232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9536
_reflns_number_total             10156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00589_si_002.cif
_cod_data_source_block           "'Compound_3-Ce'"
_cod_database_code               4087770
_shelx_estimated_absorpt_t_min   0.678
_shelx_estimated_absorpt_t_max   0.729
_shelxl_version_number           2013-3
_shelx_res_checksum              72645