Isolation of a chloride-capped cerium polyoxo nanocluster built from 52 metal ions.
Blanes-Díaz, Anamar; Wacker, Jennifer N.; Szymanowski, Jennifer E. S.; Bertke, Jeffery A.; Knope, Karah E.; Chemical communications (Cambridge, England) 60 (2024) 12185–12188; doi:10.1039/d4cc03144j

data_7133510
_publ_section_title
;
 Isolation of a chloride-capped cerium polyoxo nanocluster built from 52
 metal ions.
;
_journal_issue                   84
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12185
_journal_page_last               12188
_journal_paper_doi               10.1039/d4cc03144j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Ce38 Cl50 O68, 4(C5 H6 N), 24(O)'
_chemical_formula_sum            'C20 H24 Ce38 Cl50 N4 O92'
_chemical_formula_weight         8889.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-08 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.8106(7)
_cell_length_b                   18.7789(7)
_cell_length_c                   28.4413(11)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.29
_cell_volume                     9958.4(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2018-3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2487
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            381262
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.422
_diffrn_reflns_theta_min         2.208
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.219
_exptl_absorpt_correction_T_max  0.64538
_exptl_absorpt_correction_T_min  0.44768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7924
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         18347
_refine_ls_number_restraints     2516
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+270.5029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11117
_reflns_number_total             18347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03144j2.cif
_cod_data_source_block           b18107_p21n_a_sq
_cod_depositor_comments
'Adding full bibliography for 7133508--7133511.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133510
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.682
_shelx_res_checksum              67912
_shelx_hkl_checksum              29395
_shelx_fab_checksum              5734