Molecular nanoparticles of cerium dioxide: structure-directing effect of halide ions.
Russell-Webster, Bradley; Abboud, Khalil A.; Christou, George; Chemical communications (Cambridge, England) 56 (2020) 5382–5385; doi:10.1039/c9cc08419c

data_7126372
_publ_section_title
;
 Molecular nanoparticles of cerium dioxide: structure-directing effect of
 halide ions.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5382
_journal_page_last               5385
_journal_paper_doi               10.1039/c9cc08419c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C169 H128 Ce20 Cl16 N3 O62'
_chemical_formula_weight         6562.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-03 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.975(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   24.463(5)
_cell_length_c                   28.508(6)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     14158(5)
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Acta Cryst. C71, 3-8'
_computing_structure_refinement  'SHELXL2014/7, Acta Cryst. C71, 3-8'
_computing_structure_solution    'SHELXL2014/7, Acta Cryst. C71, 3-8'
_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  0.1090
_diffrn_reflns_av_unetI/netI     0.1469
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            193950
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.251
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.347
_exptl_absorpt_correction_T_max  0.8025
_exptl_absorpt_correction_T_min  0.6012
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       plate
_exptl_crystal_F_000             6182
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.113
_refine_diff_density_max         3.731
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.22(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1907
_refine_ls_number_reflns         63203
_refine_ls_number_restraints     4304
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0714P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1711
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                31369
_reflns_number_total             63203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08419c2.cif
_cod_data_source_block           brad20_sq
_cod_depositor_comments
'Adding full bibliography for 7126372--7126373.cif.'
_cod_original_cell_volume        14159(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7126372
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.407
_shelx_estimated_absorpt_t_max   0.704
_shelx_res_checksum              44163
_shelx_fab_checksum              3893
_publcif_funding_html
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