Heterogenization of Lanthanum and Neodymium Monophosphacyclopentadienyl Bis(tetramethylaluminate) Complexes onto Periodic Mesoporous Silica SBA-15
Roux, Erwan Le; Liang, Yucang; Törnroos, Karl W.; Nief, François; Anwander, Reiner; Organometallics 31 (2012) 6526–; doi:10.1021/om300168s

data_4079030
_publ_section_title
;
 Heterogenization of Lanthanum and Neodymium Monophosphacyclopentadienyl
 Bis(tetramethylaluminate) Complexes onto Periodic Mesoporous Silica
 SBA-15
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              6526
_journal_paper_doi               10.1021/om300168s
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C28 H66 Al2 O8 Si2'
_chemical_formula_sum            'C28 H66 Al2 O8 Si2'
_chemical_formula_weight         640.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.360(2)
_cell_length_b                   14.585(2)
_cell_length_c                   9.2908(14)
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.54
_cell_measurement_theta_min      2.60
_cell_volume                     1945.9(5)
_computing_cell_refinement
;
Bruker (2008). SAINT, version 7.56A, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (2008). APEX2, version 2008.5-0, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2008). SAINT, version 7.56A, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_molecular_graphics
;
Brandenburg, K. (2009). DIAMOND. Version 3.2c. Crystal Impact GbR, Bonn, 
Germany.
;
_computing_publication_material
;
Bruker AXS (2008). SHELXTL. Version 2008/1. Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_computing_structure_solution
;     
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker TXS Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32370
_diffrn_reflns_theta_full        31.55
_diffrn_reflns_theta_max         31.55
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.8978
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS version 2008/1, G.M Sheldrick, University of 
G\"ttingen, Germany, 2008.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0571
_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^)+(0.1067P)^2^+2.5220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                6432
_reflns_number_total             6469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300168s_si_002.cif
_cod_data_source_block           Compound9
_cod_original_sg_symbol_H-M      Pnn2
_cod_database_code               4079030