Synthesis of mono(guanidinate) rare earth metal bis(amide) complexes and their performance in the ring-opening polymerization of l-lactide and rac-lactide
Wang, Yibin; Luo, Yunjie; Chen, Jue; Xue, Hanming; Liang, Hongze; New Journal of Chemistry 36 (2012) 933–; doi:10.1039/c2nj20925j

data_7052883
_publ_section_title
;
 Synthesis of mono(guanidinate) rare earth metal bis(amide) complexes and
 their performance in the ring-opening polymerization of l-lactide and
 rac-lactide
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              933
_journal_paper_doi               10.1039/c2nj20925j
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety         'C31 H76 N5 Nd Si6'
_chemical_formula_sum            'C31 H76 N5 Nd Si6'
_chemical_formula_weight         831.75
_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                 91.353(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5611(10)
_cell_length_b                   24.392(3)
_cell_length_c                   20.327(2)
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     4739.2(9)
_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 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32618
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.430
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+3.8203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                6593
_reflns_number_total             8536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj20925j.txt
_cod_data_source_block           '[(SiMe3)2NC(NCy)2]Nd[N(SiMe3)2]2'
_cod_original_cell_volume        4739.3(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7052883