Synthesis and characterization of rare-earth metal guanidinates stabilized by amine-bridged bis(phenolate) ligands and their application in the controlled polymerization of rac-lactide and rac-β-butyrolactone
Zeng, Tinghua; Qian, Qinqin; Zhao, Bei; Yuan, Dan; Yao, Yingming; Shen, Qi; RSC Adv.  (2015) –; doi:10.1039/C5RA10151D

data_7220741
_publ_section_title
;
 Synthesis and characterization of rare-earth metal guanidinates
 stabilized by amine-bridged bis(phenolate) ligands and their application
 in the controlled polymerization of rac-lactide and rac-\b-butyrolactone
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA10151D
_journal_year                    2015
_chemical_formula_moiety         '2(C45 H80 N5 O2 Si2 Y), C4 H8 O'
_chemical_formula_sum            'C94 H172 N10 O5 Si4 Y2'
_chemical_formula_weight         1812.60
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.70(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.91(5)
_cell_length_b                   9.786(18)
_cell_length_c                   28.19(9)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5627(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructur
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1106
_diffrn_reflns_av_sigmaI/netI    0.2874
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26518
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.8077
_exptl_absorpt_correction_T_min  0.3042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          1.40
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         12769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.3241
_refine_ls_R_factor_gt           0.1471
_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^)+(0.1902P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3242
_refine_ls_wR_factor_ref         0.4384
_reflns_number_gt                4141
_reflns_number_total             12769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra10151d1.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        5627(25)
_cod_database_code               7220741