Single-crystal-to-single-crystal metalation of a metal-organic framework: a route toward structurally well-defined catalysts.
Gonzalez, Miguel I.; Bloch, Eric D.; Mason, Jarad A.; Teat, Simon J.; Long, Jeffrey R.; Inorganic chemistry 54 (2015) 2995–3005; doi:10.1021/acs.inorgchem.5b00096

data_4346051
_publ_section_title
;
 Single-crystal-to-single-crystal metalation of a metal-organic framework:
 a route toward structurally well-defined catalysts.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2995
_journal_page_last               3005
_journal_paper_doi               10.1021/acs.inorgchem.5b00096
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        synthesis
_chemical_formula_moiety
'Zr24 (CuCl2)19.656 O16 O17.376 (NC2)5.616 (NC2)4.688 (C12N2O4H6)19.656 '
_chemical_formula_sum
'C256.48 H117.936 Cl39.312 Cu19.656 N49.616 O112 Zr24'
_chemical_name_common            Zr6O4(OH)4(bpydc)4.91(CuCl2)4.91
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.08867(40)
_cell_length_b                   26.08867(40)
_cell_length_c                   26.08867(40)
_cell_measurement_temperature    100
_cell_volume                     17756.4(5)
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_diffrn_ambient_pressure         1
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  custom
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.413746
_diffrn_source_type              synchrotron
_exptl_crystal_colour            Yellow
_exptl_crystal_density_method    'not measured'
_pd_instr_location
' 11-BM, Advanced Photon Source, Argonne National Lab '
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        18
_pd_meas_2theta_range_min        1.3
_pd_meas_number_of_points        3340
_pd_meas_scan_method             step
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_prof_R_factor        0.055
_pd_proc_ls_prof_wR_factor       0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     45
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            ic5b00096_si_002.cif
_cod_data_source_block           UiO67_bpy_CuCl2_activated
_cod_original_cell_volume        17756.44(81)
_cod_original_formula_sum
'Zr24 Cu19.656 Cl39.312 C256.48 N49.616 O112 H117.936 '
_cod_database_code               4346051