Self-Assembly of Catalytically Active Supramolecular Coordination Compounds within Metal-Organic Frameworks.
Adam, Rosa; Mon, Marta; Greco, Rossella; Kalinke, Lucas H. G.; Vidal-Moya, Alejandro; Fernandez, Antonio; Winpenny, Richard E. P.; Doménech-Carbó, Antonio; Leyva-Pérez, Antonio; Armentano, Donatella; Pardo, Emilio; Ferrando-Soria, Jesús; Journal of the American Chemical Society 141 (2019) 10350–10360; doi:10.1021/jacs.9b03914

data_4128038
_publ_section_title
;
 Self-Assembly of Catalytically Active Supramolecular Coordination
 Compounds within Metal-Organic Frameworks.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10350
_journal_page_last               10360
_journal_paper_doi               10.1021/jacs.9b03914
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C80.75 H139.75 Cu6 N15.25 Ni4 O70.75 Pd2'
_chemical_formula_weight         3285.20
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.258(10)
_cell_length_b                   35.258(10)
_cell_length_c                   15.119(4)
_cell_measurement_reflns_used    5028
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      19.35
_cell_measurement_theta_min      2.30
_cell_volume                     18795(9)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            66503
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        23.595
_diffrn_reflns_theta_max         23.595
_diffrn_reflns_theta_min         0.817
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       prism
_exptl_crystal_F_000             6700
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7708
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      6.223
_refine_ls_R_factor_all          0.2052
_refine_ls_R_factor_gt           0.1275
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3501
_refine_ls_wR_factor_ref         0.3816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3668
_reflns_number_total             7708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b03914_si_003.cif
_cod_data_source_block           L3_SQ
_cod_original_cell_volume        18795(12)
_cod_database_code               4128038
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              20948
_shelx_hkl_checksum              32129