Photoabsorption of 1–2 nm molecular Ce-oxo nanoclusters versus ceria: intervalence charge transfer but no size effects
Brown, Stephen E.; Pike, Sebastian D.; Chemical Science 16 (2025) 11659–11668; doi:10.1039/D5SC00905G

data_1574750
_publ_section_title
;
 Photoabsorption of 1--2 nm molecular Ce-oxo nanoclusters versus ceria:
 intervalence charge transfer but no size effects
;
_journal_issue                   25
_journal_name_full               'Chemical Science'
_journal_page_first              11659
_journal_page_last               11668
_journal_paper_doi               10.1039/D5SC00905G
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C92 H152 Ce4 N4 O24'
_chemical_formula_sum            'C92 H152 Ce4 N4 O24'
_chemical_formula_weight         2258.73
_chemical_melting_point          ?
_chemical_name_systematic        '[Ce(OOCCH2tBu)3(py)]'
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2025-01-21
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_audit_update_record
;
2025-01-21 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.11380(10)
_cell_length_b                   14.11380(10)
_cell_length_c                   93.9953(6)
_cell_measurement_reflns_used    112095
_cell_measurement_temperature    100
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     16215.29(19)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_unetI/netI     0.073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       117
_diffrn_reflns_limit_l_min       -122
_diffrn_reflns_number            178301
_diffrn_reflns_theta_full        25.885
_diffrn_reflns_theta_max         28.761
_diffrn_reflns_theta_min         2.113
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6936
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.042
_refine_diff_density_max         7.28
_refine_diff_density_min         -12.49
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 11027 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.009(4)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0644
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         25447
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.0035959
_refine_ls_shift/su_mean         0.0001626
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.00P)^2^ +*****P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2642
_refine_ls_wR_factor_gt          0.2617
_refine_ls_wR_factor_ref         0.2642
_reflns_limit_h_max              0
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              117
_reflns_limit_l_min              -122
_reflns_number_gt                23745
_reflns_number_total             25447
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.90
_oxford_diffrn_Wilson_scale      43.55
_oxford_refine_ls_r_factor_ref   0.1021
_oxford_refine_ls_scale          0.064779(14)
_oxford_reflns_number_all        25447
_oxford_structure_analysis_title 'lve\sb2.15_mo_clear.cif_od At 9:20 on 30/ 6'
_cod_data_source_file            d5sc00905g2.cif
_cod_data_source_block           Ce_CH2tBu_inf
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574748--1574755.cif.
;
_cod_original_cell_volume        16215.3(2)
_cod_original_sg_symbol_H-M      'P 65 '
_cod_database_code               1574750
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_hooft_y                  -0.0125(7)
_oxford_bijvoet_difference       0.009(4)
_oxford_refined_flack_x          0.02(3)