Mo[O<sub>8</sub>Mo<sub>4</sub>]<sub>3</sub> Lewis acid-base cluster pairs: highly efficient and stable Lewis catalysis fields frustrated in crystalline nanoclusters.
Yu, Fang; Luo, Benlong; Sang, Ruili; Xu, Li; Nanoscale 12 (2020) 20230–20238; doi:10.1039/d0nr05822j

data_1559290
_publ_section_title
;
 Mo[O<sub>8</sub>Mo<sub>4</sub>]<sub>3</sub> Lewis acid-base cluster
 pairs: highly efficient and stable Lewis catalysis fields frustrated in
 crystalline nanoclusters.
;
_journal_issue                   39
_journal_name_full               Nanoscale
_journal_page_first              20230
_journal_page_last               20238
_journal_paper_doi               10.1039/d0nr05822j
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C60 H82 Mo66 N12 O213 V11'
_chemical_formula_weight         11271.75
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-15 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.3973(18)
_cell_length_b                   42.3973(18)
_cell_length_c                   42.3973(18)
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.50
_cell_volume                     76210(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'diamond 3.0'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0943
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            471947
_diffrn_reflns_point_group_measured_fraction_full 0.981
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_diffrn_reflns_theta_full        23.283
_diffrn_reflns_theta_max         23.283
_diffrn_reflns_theta_min         2.148
_exptl_absorpt_coefficient_mu    2.415
_exptl_absorpt_correction_T_max  0.2565
_exptl_absorpt_correction_T_min  0.2201
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       plate
_exptl_crystal_F_000             42040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.923
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.251
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0735
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2385
_refine_ls_wR_factor_ref         0.2504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2325
_reflns_number_total             2678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr05822j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1559289--1559291.cif.'
_cod_original_cell_volume        76211(9)
_cod_database_code               1559290
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              30829