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_7711072
_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            'C52 H102 Cl2 Mo6 N5 O16.5'
_chemical_formula_weight         1707.92
_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                71.8079(6)
_cell_angle_beta                 89.1477(7)
_cell_angle_gamma                86.6843(7)
_cell_formula_units_Z            4
_cell_length_a                   16.5251(4)
_cell_length_b                   17.7115(4)
_cell_length_c                   24.5234(6)
_cell_measurement_reflns_used    29622
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.31
_cell_volume                     6807.4(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0270
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50054
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.060
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       columnar
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.192
_refine_diff_density_max         2.533
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1600
_refine_ls_number_reflns         25302
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0554P)^2^+24.1273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20659
_reflns_number_total             25302
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01753a2.cif
_cod_data_source_block           ic20844
_cod_original_formula_sum        'C52 H102 Cl2 Mo6 N5 O16.50'
_cod_database_code               7711072
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.800
_shelx_res_checksum              69070
_shelx_hkl_checksum              17233