O2 activation and hydrolysis of Salan rare-earth metal alkyl complexes
Liu, Xinli; Cui, Dongmei; Dalton Transactions  (2008) 3747–3752; doi:10.1039/b802282h

data_7004060
_publ_section_title
;
 O2 activation and hydrolysis of Salan rare-earth metal alkyl complexes
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3747
_journal_page_last               3752
_journal_paper_doi               10.1039/b802282h
_journal_year                    2008
_chemical_formula_sum            'C76 H130 N4 O6 Si2 Y2'
_chemical_formula_weight         1429.84
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 111.1470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.170(2)
_cell_length_b                   15.4503(12)
_cell_length_c                   22.2310(17)
_cell_measurement_temperature    293(2)
_cell_volume                     9344.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0944
_diffrn_reflns_av_sigmaI/netI    0.1661
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25495
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.7992
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         9222
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.0696
_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^)+(0.1269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2497
_reflns_number_gt                4254
_reflns_number_total             9222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802282h.txt
_cod_data_source_block           y
_cod_original_cell_volume        9344.3(12)
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7004060