Influence of Schiff Base and Lanthanide Metals on the Synthesis, Stability, and Reactivity of Monoamido Lanthanide Complexes Bearing Two Schiff Bases
Fubin Han; Qiaoqiao Teng; Yong Zhang; Yaorong Wang; Qi Shen; Inorganic Chemistry 50 (2011) 2634–2643; doi:10.1021/ic102529d

data_4324713
_publ_contact_author_email       qshen@suda.edu.cn
_publ_contact_author_fax         86-512-65880305
_publ_contact_author_name        'Dr. Qi Shen'
_publ_contact_author_phone       86-512-65880306
_publ_section_title
;
 Influence of Schiff Base and Lanthanide Metals on the Synthesis,
 Stability, and Reactivity of Monoamido Lanthanide Complexes Bearing Two
 Schiff Bases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2634
_journal_page_last               2643
_journal_paper_doi               10.1021/ic102529d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C54 H72 N5 Nd O2 Si2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C56 H76 N5 Nd O2.5 Si2'
_chemical_formula_weight         1059.64
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.183(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2593(13)
_cell_length_b                   24.940(2)
_cell_length_c                   17.4422(17)
_cell_measurement_reflns_used    24105
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5615.9(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      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0954
_diffrn_reflns_av_sigmaI/netI    0.1256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28893
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10410
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0897
_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^)+(0.0292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                7463
_reflns_number_total             10410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102529d_si_001_02.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        5616.0(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C56 H76 N5 Nd O2.50 Si2'
_cod_database_code               4324713