Supramolecular Porous Assemblies of Atomically Precise Catalytically Active Cerium-Based Clusters
Wasson, Megan C.; Zhang, Xuan; Otake, Ken-ichi; Rosen, Andrew S.; Alayoglu, Selim; Krzyaniak, Matthew D.; Chen, Zhijie; Redfern, Louis R.; Robison, Lee; Son, Florencia A.; Chen, Yongwei; Islamoglu, Timur; Notestein, Justin M.; Snurr, Randall Q.; Wasielewski, Michael R.; Farha, Omar K.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c02740

data_4003686
_publ_section_title
;
 Supramolecular Porous Assemblies of Atomically Precise Catalytically
 Active Cerium-Based Clusters
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02740
_journal_year                    2020
_chemical_formula_sum            'C114 H80 Ce38 O114'
_chemical_formula_weight         8598.33
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-03 deposited with the CCDC.	2020-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.2865(8)
_cell_length_b                   23.2865(8)
_cell_length_c                   34.8183(14)
_cell_measurement_reflns_used    7616
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.47
_cell_volume                     18880.6(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            42638
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        23.409
_diffrn_reflns_theta_max         23.409
_diffrn_reflns_theta_min         1.237
_diffrn_source                   'MoK\a I\mS microfocus source with MX Optics'
_exptl_absorpt_coefficient_mu    4.522
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             7760
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.047
_refine_diff_density_max         5.858
_refine_diff_density_min         -2.433
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.329
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6980
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.1092
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3307
_refine_ls_wR_factor_ref         0.4052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3416
_reflns_number_total             6980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c02740_si_002.cif
_cod_data_source_block           Ce38BA-202005
_cod_original_cell_volume        18880.6(15)
_cod_database_code               4003686
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              12830
_shelx_hkl_checksum              39140
_shelx_fab_checksum              40350