Structural and electrochemical characterization of a cerium(IV) hydroxamate complex: implications for the beneficiation of light rare earth ores
Heui Beom Lee; Justin A. Bogart; Patrick J. Carroll; Eric J. Schelter; Chem.Commun. 50 (2014) 5361–; doi:10.1039/C3CC46486E

data_7112745
_publ_section_title
;
 Structural and electrochemical characterization of a cerium(IV)
 hydroxamate complex: implications for the beneficiation of light rare
 earth ores
;
_journal_name_full               Chem.Commun.
_journal_page_first              5361
_journal_paper_doi               10.1039/C3CC46486E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C59 H71 Ce N7 O8'
_chemical_formula_weight         1146.35
_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                77.983(5)
_cell_angle_beta                 76.940(5)
_cell_angle_gamma                74.647(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1132(9)
_cell_length_b                   16.0672(13)
_cell_length_c                   17.0331(14)
_cell_measurement_temperature    100(1)
_cell_volume                     2821.1(4)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            83463
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.822
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         13155
_refine_ls_number_restraints     660
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0632P)^2^+6.5945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                11905
_reflns_number_total             13155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46486e.txt
_cod_data_source_block           twin51
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               7112745