Highly Dispersed Pd-SBA15 Materials from Tris(tert-butoxy)siloxy Complexes of Pd(II)
Choi, Yeon S.; Moschetta, Eric G.; Miller, Jeffrey T.; Fasulo, Meg; McMurdo, Meredith J.; Rioux, Robert M.; Tilley, T. Don; ACS Catalysis 1 (2011) 1166–; doi:10.1021/cs2002719

data_4501463
_publ_section_title
;
 Highly Dispersed Pd-SBA15 Materials from Tris(tert-butoxy)siloxy
 Complexes of Pd(II)
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              1166
_journal_paper_doi               10.1021/cs2002719
_journal_volume                  1
_journal_year                    2011
_chemical_formula_sum            'C31 H54 N2 O4 Pd Si'
_chemical_formula_weight         653.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.1100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.989(4)
_cell_length_b                   9.3744(10)
_cell_length_c                   28.483(3)
_cell_measurement_temperature    128(2)
_cell_volume                     7770.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      128(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44102
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_correction_T_min  0.8423
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.602
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7114
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.594
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                6257
_reflns_number_total             7114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs2002719_si_003.cif
_cod_data_source_block           yeon2
_cod_original_cell_volume        7770.1(15)
_cod_database_code               4501463