Catalytic addition of amines to carbodiimides by bis(β-diketiminate)lanthanide(ii) complexes and mechanistic studies.
Xue, Mingqiang; Zheng, Yu; Hong, Yubiao; Yao, Yingming; Xu, Fan; Zhang, Yong; Shen, Qi; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20075–20086; doi:10.1039/c5dt03674g

data_7036896
_publ_section_title
;
 Catalytic addition of amines to carbodiimides by
 bis(\b-diketiminate)lanthanide(ii) complexes and mechanistic studies.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20075
_journal_page_last               20086
_journal_paper_doi               10.1039/c5dt03674g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C55 H71 N6 O1 Yb'
_chemical_formula_sum            'C55 H71 N6 O Yb'
_chemical_formula_weight         1005.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-28 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0642(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.96635(13)
_cell_length_b                   17.8687(2)
_cell_length_c                   23.4143(3)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1660
_cell_measurement_theta_min      3.8490
_cell_volume                     4913.46(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      293(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18788
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    3.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1700
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         8774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                7389
_reflns_number_total             8774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03674g2.cif
_cod_data_source_block           e:\1\g131101a\g131101a
_cod_depositor_comments
'Adding full bibliography for 7036896--7036901.cif.'
_cod_original_cell_volume        4913.45(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C55 H71 N6 O1 Yb'
_cod_database_code               7036896