Activation of Carbodiimide and Transformation with Amine to Guanidinate Group by Ln(OAr)3(THF)2 (Ln: Lanthanide and Yttrium) and Ln(OAr)3(THF)2 as a Novel Precatalyst for Addition of Amines to Carbodiimides: Influence of Aryloxide Group
Yang Cao; Zhu Du; Wenbo Li; Junmei Li; Yong Zhang; Fan Xu; Qi Shen; Inorganic Chemistry 50 (2011) 3729–3737; doi:10.1021/ic200091s

data_4324902
_publ_contact_author_email       qshen@suda.edu.cn
_publ_contact_author_fax         86-512-65880305
_publ_contact_author_name        'Dr. Qi Shen'
_publ_contact_author_phone       86-512-65880306
_publ_section_title
;
 Activation of Carbodiimide and Transformation with Amine to Guanidinate
 Group by Ln(OAr)3(THF)2 (Ln: Lanthanide and Yttrium) and Ln(OAr)3(THF)2
 as a Novel Precatalyst for Addition of Amines to Carbodiimides: Influence
 of Aryloxide Group
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3729
_journal_page_last               3737
_journal_paper_doi               10.1021/ic200091s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C52 H83 N2 O3 Y'
_chemical_formula_sum            'C52 H83 N2 O3 Y'
_chemical_formula_weight         873.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.940(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5829(18)
_cell_length_b                   17.9753(19)
_cell_length_c                   18.564(2)
_cell_measurement_reflns_used    21139
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     5046.8(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27663
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         11447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+1.1789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                8364
_reflns_number_total             11447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200091s_si_001_2.cif
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4324902