Variation of electronic transitions and reduction potentials of cerium(iv) complexes.
Williams, Ursula J.; Schneider, David; Dorfner, Walter L.; Maichle-Mössmer, Cäcilia; Carroll, Patrick J.; Anwander, Reiner; Schelter, Eric J.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16197–16206; doi:10.1039/c4dt01386g

data_7031794
_publ_section_title
;
 Variation of electronic transitions and reduction potentials of
 cerium(iv) complexes.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16197
_journal_page_last               16206
_journal_paper_doi               10.1039/c4dt01386g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C118 H168 Ce2 D6 O12'
_chemical_formula_weight         2070.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.7980(10)
_cell_angle_beta                 69.1490(10)
_cell_angle_gamma                72.8070(10)
_cell_formula_units_Z            1
_cell_length_a                   13.6271(2)
_cell_length_b                   14.2125(2)
_cell_length_c                   15.8924(2)
_cell_measurement_temperature    100(1)
_cell_volume                     2632.04(7)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Apex II Duo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Imus
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34295
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.8053
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         12996
_refine_ls_number_restraints     1157
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+1.3761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                10901
_reflns_number_total             12996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01386g2.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
'Adding full bibliography for 7031790--7031794.cif.'
_cod_original_cell_volume        2632.04(6)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               7031794