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_1559289
_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            'C230 H264 Al6 Mo90 N46 O255'
_chemical_formula_weight         16549.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_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                 115.3320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   57.6292(15)
_cell_length_b                   16.9770(5)
_cell_length_c                   48.8318(13)
_cell_measurement_temperature    100(2)
_cell_volume                     43182(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       74
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            339355
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         89.866
_diffrn_reflns_theta_min         4.677
_exptl_absorpt_coefficient_mu    21.617
_exptl_crystal_density_diffrn    2.546
_exptl_crystal_F_000             31456
_refine_diff_density_max         6.834
_refine_diff_density_min         -4.408
_refine_diff_density_rms         0.382
_refine_ls_abs_structure_details
;
 Flack x determined using 40742 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5036(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.607
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2726
_refine_ls_number_reflns         98314
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.607
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          3.244
_refine_ls_shift/su_mean         0.072
_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          0.3028
_refine_ls_wR_factor_ref         0.3061
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                93299
_reflns_number_total             98314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr05822j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1559289--1559291.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1559289
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              43897