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_4326889
_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            'C39 H64 Ce N4 O8'
_chemical_formula_weight         857.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.2000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5192(14)
_cell_length_b                   12.5433(16)
_cell_length_c                   29.608(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4253.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34249
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.7303
_exptl_absorpt_correction_T_min  0.6048
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+4.3695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                9092
_reflns_number_total             9555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201593s_si_002_1.cif
_cod_data_source_block           z:\dept\haspin~1\jw169d\work\jw169dm
_cod_database_code               4326889