Coordinative Reduction of Metal Nodes Enhances the Hydrolytic Stability of a Paddlewheel Metal-Organic Framework.
Song, Dahae; Bae, Jinhee; Ji, Hoon; Kim, Min-Bum; Bae, Youn-Sang; Park, Kyo Sung; Moon, Dohyun; Jeong, Nak Cheon; Journal of the American Chemical Society 141 (2019) 7853–7864; doi:10.1021/jacs.9b02114

data_4128232
_publ_section_title
;
 Coordinative Reduction of Metal Nodes Enhances the Hydrolytic Stability
 of a Paddlewheel Metal-Organic Framework.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7853
_journal_page_last               7864
_journal_paper_doi               10.1021/jacs.9b02114
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C144 H96 Cu24 O120, +[Solvent]'
_chemical_formula_sum            'C144 H96 Cu24 O120'
_chemical_formula_weight         5271.16
_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'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.274(3)
_cell_length_b                   26.274(3)
_cell_length_c                   26.274(3)
_cell_measurement_reflns_used    108608
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.679
_cell_measurement_theta_min      0.350
_cell_volume                     18138(4)
_computing_cell_refinement       '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>PAL BL2D-SMDC Program</i>(Shin et.al, 2016)'
_computing_data_reduction        '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>DIAMOND 4</i>(Putx&Brandenburg, 2014)'
_computing_publication_material  '<i>publCIF</i>(Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL-2018</i>(Sheldrick, 2018)'
_computing_structure_solution    '<i>SHELXT-2018</i>(Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.610
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            40493
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_min         1.152
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'<i>HKL3000sm Scalepack</i>(Otwinowski et.al,2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.965
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             5232
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.298
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1315
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0629P)^2^+14.5303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1142
_reflns_number_total             1315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02114_si_006.cif
_cod_data_source_block           Pristine-HK
_cod_original_cell_volume        18137(6)
_cod_database_code               4128232
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.766
_shelx_res_checksum              67940
_shelx_hkl_checksum              90272
_shelx_fab_checksum              11835