Surficial grafting of organoimido moieties enhances the capacity performance of oxometallic clusters
Jadhav, Tushar Sanjay; Abbas, Syed Ali; Chu, Kai-Ti; Wu, Wen-Ti; Hsu, Yu-Yi; Lee, Gene-Hsiang; Chien, Su-Ying; Chu, Chih-Wei; Chiang, Ming-Hsi; Dalton Transactions  (2022) –; doi:10.1039/D2DT01753A

data_7711073
_publ_section_title
;
 Surficial grafting of organoimido moieties enhances the capacity
 performance of oxometallic clusters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01753A
_journal_year                    2022
_chemical_formula_sum            'C108 H204 F12 Mo12 N10 O33'
_chemical_formula_weight         3550.08
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-19 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                113.2757(6)
_cell_angle_beta                 98.5545(6)
_cell_angle_gamma                96.7016(6)
_cell_formula_units_Z            2
_cell_length_a                   12.3882(4)
_cell_length_b                   23.0920(7)
_cell_length_c                   27.7838(8)
_cell_measurement_reflns_used    41948
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.22
_cell_volume                     7084.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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 (Sheldrick 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            55342
_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         26.499
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.7706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       plate
_exptl_crystal_F_000             3596
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.041
_refine_diff_density_max         2.410
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1657
_refine_ls_number_reflns         29355
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+32.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22691
_reflns_number_total             29355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01753a2.cif
_cod_data_source_block           ic21211
_cod_database_code               7711073
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.652
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              92556
_shelx_hkl_checksum              47814