Synthesis, Structure, and Diverse Catalytic Activities of [Ethylenebis(indenyl)]lanthanide(III) Amides on N−H and C−H Addition to Carbodiimides andɛ-Caprolactone Polymerization
Zhou, Shuangliu; Wang, Shaowu; Yang, Gaosheng; Li, Qinghai; Zhang, Lijun; Yao, Zijian; Zhou, Zhangkai; Song, Hai-bin; Organometallics 26 (2007) 3755–; doi:10.1021/om070234s

data_4073311
_publ_section_title
;
 Synthesis, Structure, and Diverse Catalytic Activities of
 [Ethylenebis(indenyl)]lanthanide(III) Amides on N&#x2212;H and C&#x2212;H
 Addition to Carbodiimides and&#x025B;-Caprolactone Polymerization
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3755
_journal_paper_doi               10.1021/om070234s
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C15 H20 N2'
_chemical_formula_weight         228.33
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5537(11)
_cell_length_b                   16.863(2)
_cell_length_c                   10.0178(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1445.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.9425
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.97
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(5)
_refine_ls_extinction_coef       0.030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2354
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0798P)^2^+0.1970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                1688
_reflns_number_total             2354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070234s-file002.cif
_cod_data_source_block           35
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               4073311