Synthesis and Characterization of Cerium and Yttrium Alkoxide Complexes Supported by Ferrocene-Based Chelating Ligands
Erin M. Broderick; Peter S. Thuy-Boun; Neng Guo; Carola S. Vogel; Jörg Sutter; Jeffrey T. Miller; Karsten Meyer; Paula L. Diaconescu; Inorganic Chemistry 50 (2011) 2870–2877; doi:10.1021/ic102076g

data_4324756
_publ_section_title
;
 Synthesis and Characterization of Cerium and Yttrium Alkoxide Complexes
 Supported by Ferrocene-Based Chelating Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2870
_journal_page_last               2877
_journal_paper_doi               10.1021/ic102076g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C62 H70 Ce Fe N6 O4 P2, 2(C7 H8)'
_chemical_formula_sum            'C76 H86 Ce Fe N6 O4 P2'
_chemical_formula_weight         1405.42
_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                93.180(3)
_cell_angle_beta                 103.069(3)
_cell_angle_gamma                103.040(3)
_cell_formula_units_Z            2
_cell_length_a                   13.104(4)
_cell_length_b                   13.120(4)
_cell_length_c                   21.294(7)
_cell_measurement_reflns_used    4778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      3.85
_cell_volume                     3452.2(19)
_computing_cell_refinement       'Bruker APEX11'
_computing_data_collection       'Bruker APEX11'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34361
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.581
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         19129
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+4.1470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                13408
_reflns_number_total             19129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102076g_si_002_2.cif
_cod_data_source_block           3-Ce(OtBu)2
_cod_original_cell_volume        3452(2)
_cod_database_code               4324756