Ce(IV) Complexes with Donor-Functionalized Alkoxide Ligands: Improved Precursors for Chemical Vapor Deposition of CeO2
Helen C. Aspinall; John Bacsa; Anthony C. Jones; Jacqueline S. Wrench; Kate Black; Paul R. Chalker; Peter J. King; Paul Marshall; Matthew Werner; Hywel O. Davies; Rajesh Odedra; Inorganic Chemistry 50 (2011) 11644–11652; doi:10.1021/ic201593s

data_4326890
_publ_section_title
;
 Ce(IV) Complexes with Donor-Functionalized Alkoxide Ligands: Improved
 Precursors for Chemical Vapor Deposition of CeO2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11644
_journal_page_last               11652
_journal_paper_doi               10.1021/ic201593s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C49 H86 Ce2 N4 O13'
_chemical_formula_weight         1219.46
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.530(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.791(3)
_cell_length_b                   18.425(5)
_cell_length_c                   14.533(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2849.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.760
_diffrn_measured_fraction_theta_max 0.760
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7333
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.7355
_exptl_absorpt_correction_T_min  0.5605
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.440(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         5942
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0483P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                5565
_reflns_number_total             5942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201593s_si_002_2.cif
_cod_data_source_block           c:\data\bruker\dept\tjones\jw1442\work\jw145m
_cod_database_code               4326890