Phosphorus-based Ligand Effects on the Structure and Radical Scavenging Ability of Molecular Nanoparticles of CeO2
Christou, George; Russell-Webster, Bradley; Lopez-Nieto, Javi; Abboud, Khalil A.; Dalton Transactions  (2021) –; doi:10.1039/D1DT02667D

data_7708463
_publ_section_title
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 Phosphorus-based Ligand Effects on the Structure and Radical Scavenging
 Ability of Molecular Nanoparticles of CeO2
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02667D
_journal_year                    2021
_chemical_formula_moiety         'C72 H60 N12 O80 P12 Ce10, 12(C2 H6 O)'
_chemical_formula_sum            'C96 H132 Ce10 N12 O92 P12'
_chemical_formula_weight         4698.97
_space_group_crystal_system      cubic
_space_group_IT_number           215
_space_group_name_Hall           'P -4 2 3'
_space_group_name_H-M_alt        'P -4 3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-29 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
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_cell_length_b                   15.9001(4)
_cell_length_c                   15.9001(4)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4019.75(18)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54054
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         1.281
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.993
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_correction_T_min  0.7737
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       cube
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
; 
 Refined as a perfect inversion twin. 
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1794
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+11.9174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1604
_reflns_number_total             1794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02667d2.cif
_cod_data_source_block           brad10
_cod_original_cell_volume        4019.8(3)
_cod_database_code               7708463
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              524
_shelx_hkl_checksum              12550
_shelx_fab_checksum              67081
_publcif_funding_html
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