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_7133509
_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         'C10 H12 Ce Cl6 N2'
_chemical_formula_sum            'C10 H12 Ce Cl6 N2'
_chemical_formula_weight         513.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-08-08 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9930(6)
_cell_length_b                   8.6538(4)
_cell_length_c                   7.9621(3)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.58
_cell_volume                     886.91(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-2018-1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '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  0.0251
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25090
_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         28.255
_diffrn_reflns_theta_min         2.582
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.457
_exptl_absorpt_correction_T_max  0.91599
_exptl_absorpt_correction_T_min  0.73862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1179
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0412P)^2^+0.8068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1179
_reflns_number_total             1179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03144j2.cif
_cod_data_source_block           c2overm_a_save2
_cod_depositor_comments
'Adding full bibliography for 7133508--7133511.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7133509
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.889
_shelx_res_checksum              66155
_shelx_hkl_checksum              98445