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_4325948
_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_sum            'C77 H110 Al N4 O3 Sm'
_chemical_formula_weight         1317.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                88.87(3)
_cell_angle_beta                 78.41(3)
_cell_angle_gamma                70.49(3)
_cell_formula_units_Z            2
_cell_length_a                   10.926(2)
_cell_length_b                   15.241(3)
_cell_length_c                   22.931(5)
_cell_measurement_reflns_used    7594
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.142
_cell_measurement_theta_min      1.419
_cell_volume                     3521.3(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19430
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.9002
_exptl_absorpt_correction_T_min  0.8413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.617
_refine_diff_density_min         -2.875
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         12108
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0809P)^2^+3.5869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                10774
_reflns_number_total             12108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2010584_si_001_1.cif
_cod_data_source_block           m091208a
_cod_original_cell_volume        3521.3(12)
_cod_database_code               4325948