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_4087782
_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_moiety         'C68 H99.58 La2 N6 O2, 1.5(C6 H6)'
_chemical_formula_sum            'C77 H108.58 La2 N6 O2'
_chemical_formula_weight         1428.10
_chemical_name_systematic        ds362
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.4360(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3418(6)
_cell_length_b                   15.6020(7)
_cell_length_c                   38.1896(18)
_cell_measurement_reflns_used    1187
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.0179
_cell_measurement_theta_min      1.4278
_cell_volume                     7320.6(6)
_computing_cell_refinement       'APEX2 v2012.10-0 (Bruker AXS)'
_computing_data_collection       'COSMO v1.61'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'Ortep3, POV-Ray'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker ApexDuo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'QUAZAR optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            131019
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.41
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2970.6
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         13355
_refine_ls_number_restraints     2120
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0088P)^2^+17.7247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                10326
_reflns_number_total             13355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00589_si_002.cif
_cod_data_source_block           Compound_11-La
_cod_database_code               4087782
_shelx_res_checksum              29339