Control of Conformations of Piperazidine-Bridged Bis(phenolato) Groups: Syntheses and Structures of Bimetallic and Monometallic Lanthanide Amides and Their Application in the Polymerization of Lactides
Li, Wenyi; Zhang, Zhongjian; Yao, Yingming; Zhang, Yong; Shen, Qi; Organometallics 31 (2012) 3499–; doi:10.1021/om201164t

data_4079019
_publ_section_title
;
 Control of Conformations of Piperazidine-Bridged Bis(phenolato) Groups:
 Syntheses and Structures of Bimetallic and Monometallic Lanthanide Amides
 and Their Application in the Polymerization of Lactides
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3499
_journal_paper_doi               10.1021/om201164t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C58 H124 N6 O2 Si8 Y2, 2(C6 H14)'
_chemical_formula_sum            'C70 H152 N6 O2 Si8 Y2'
_chemical_formula_weight         1512.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.361(15)
_cell_angle_beta                 79.056(17)
_cell_angle_gamma                68.957(14)
_cell_formula_units_Z            1
_cell_length_a                   12.0450(19)
_cell_length_b                   14.6328(15)
_cell_length_c                   15.158(2)
_cell_measurement_reflns_used    10518
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2297.2(6)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19547
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.505
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.582
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8473
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0780
_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^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                5276
_reflns_number_total             8473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201164t_si_001.cif
_cod_data_source_block           complex7
_cod_database_code               4079019