Bis(amido) Rare-earth Complexes Coordinated by Tridentate Amidinate Ligand: Synthesis, Structure and Catalytic Activity in Polymerization of Isoprene and rac-Lactide
Trifonov, Alexander; Tolpygin, Aleksei; Linnikova, , Olesya; Glukhova, Tatyana; Cherkasov, Anton; Fukin, Georgii K.; RSC Adv.  (2016) –; doi:10.1039/C5RA27960G

data_7224136
_publ_section_title
;
 Bis(amido) Rare-earth Complexes Coordinated by Tridentate Amidinate
 Ligand: Synthesis, Structure and Catalytic Activity in Polymerization of
 Isoprene and rac-Lactide
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA27960G
_journal_year                    2016
_chemical_formula_moiety         'C43 H68 N4 Nd O P Si4'
_chemical_formula_sum            'C43 H68 N4 Nd O P Si4'
_chemical_formula_weight         944.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-30 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.1100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4494(2)
_cell_length_b                   12.75910(10)
_cell_length_c                   37.4670(4)
_cell_measurement_reflns_used    39093
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.3473
_cell_measurement_theta_min      3.0057
_cell_volume                     9745.83(17)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            93016
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         3.155
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35.
Empirical absorption correction using spherical harmonics, implemented
in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       prism
_exptl_crystal_F_000             3944
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         12919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+17.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11782
_reflns_number_total             12919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra27960g2.cif
_cod_data_source_block           ndampo
_cod_original_cell_volume        9745.82(17)
_cod_database_code               7224136
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.607
_shelx_estimated_absorpt_t_max   0.837
_shelx_res_checksum              33701