From Yellow to Black: Dramatic Changes between Cerium(IV) and Plutonium(IV) Molybdates
Justin N. Cross; Patrick M. Duncan; Eric M. Villa; Matthew J. Polinski; Jean-Marie Babo; Evgeny V. Alekseev; Corwin H. Booth; Thomas E. Albrecht-Schmitt; Journal of the American Chemical Society 135 (2013) 2769–2775; doi:10.1021/ja311910h

data_4119366
_publ_section_title
;
 From Yellow to Black: Dramatic Changes between Cerium(IV) and
 Plutonium(IV) Molybdates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2769
_journal_page_last               2775
_journal_paper_doi               10.1021/ja311910h
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         Ce3Mo6O24(H2O)2
_chemical_formula_sum            'Ce3 H Mo6 O28'
_chemical_formula_weight         1444
_chemical_name_common            'Cerium hexamolybdate hydrate'
_chemical_name_systematic
; 
 ? 
;
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.591(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7337(7)
_cell_length_b                   22.1309(16)
_cell_length_c                   7.8392(4)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.84
_cell_volume                     2194.6(2)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23524
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    9.516
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.370
_exptl_crystal_description       plate
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.464
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.363
_refine_ls_extinction_coef       0.00012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                1915
_reflns_number_total             2525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311910h_si_002_2.cif
_cod_data_source_block           save
_cod_original_formula_sum        'H Ce3 Mo6 O28'
_cod_database_code               4119366