Synthesis and Characterization of Heterobimetallic Oxo-Bridged Aluminum-Rare Earth Metal Complexes
Jingjun Hao; Jianfeng Li; Chunming Cui; Herbert W. Roesky; Inorganic Chemistry 50 (2011) 7453–7459; doi:10.1021/ic2010584

data_4325949
_publ_contact_author_address
;Institute of Elemento-organic Chemistry
Nankai UNiversity
Tianjin, 300071
China
;
_publ_contact_author_email       cmcui@nankai.edu.cn
_publ_contact_author_fax         86-22-23503461
_publ_contact_author_name        'Chunming Cui'
_publ_contact_author_phone       86-22-23503461
_publ_section_title
;
 Synthesis and Characterization of Heterobimetallic Oxo-Bridged
 Aluminum-Rare Earth Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7453
_journal_page_last               7459
_journal_paper_doi               10.1021/ic2010584
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C37 H64 N2 O2 Si2 Y'
_chemical_formula_sum            'C37 H64 N2 O2 Si2 Y'
_chemical_formula_weight         713.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.849(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4948(4)
_cell_length_b                   18.2644(8)
_cell_length_c                   21.1763(8)
_cell_measurement_reflns_used    7307
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      1.5
_cell_volume                     4044.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37846
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.7700
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       prism
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0547P)^2^+1.8250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                6898
_reflns_number_total             8972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2010584_si_001_2.cif
_cod_data_source_block           shelxl
_cod_database_code               4325949