Adaptability of the metal(III,IV) 1,2,3-trioxobenzene rod Second-ary Building Unit for the production of chemically stable and catalyt-ically active Metal-Organic Frameworks
Mouchaham, Georges; Abeykoon, Brain; Giménez-Marqués, Mónica; Navalon, Sergio; Santiago-Portillo, Andrea; affram, maame; Guillou, Nathalie; Martineau, Charlotte; Garcia, Hermenegildo; Fateeva, Alexandra; Devic, Thomas; Chem. Commun.  (2017) –; doi:10.1039/C7CC04215A

data_7120280
_publ_section_title
;
 Adaptability of the metal(III,IV) 1,2,3-trioxobenzene rod Second-ary
 Building Unit for the production of chemically stable and catalyt-ically
 active Metal-Organic Frameworks
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04215A
_journal_year                    2017
_chemical_formula_moiety         '(Zr4+)2, (N4C44H18O12 8-)(C2H7N)5 (H2O)4.7 '
_chemical_formula_sum            'C54 H62.4 N9 O16.7 Zr2'
_chemical_formula_weight         1287.17
_chemical_name_common            MIL-173
_chemical_name_systematic        Zr2(PorphGal)
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_audit_update_record
;
2017-04-15 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.4436(6)
_cell_length_b                   28.4436(6)
_cell_length_c                   14.9962(9)
_cell_measurement_temperature    293
_cell_volume                     12132.5(8)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  TOPAS
_computing_structure_solution    'SIR97 and TOPAS'
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_type           CuKa1
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'Sealed tube'
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 'solvotherml synthesis'
_pd_meas_2theta_range_inc        0.010113
_pd_meas_2theta_range_max        90.00
_pd_meas_2theta_range_min        4.000
_pd_proc_2theta_range_inc        0.010113
_pd_proc_2theta_range_max        90.000
_pd_proc_2theta_range_min        4.000
_pd_proc_ls_background_function
'Chebychev polynomial and one additional peak'
_pd_proc_ls_profile_function
'Thomson Cox Hasting pseudo-Voigt function + Stephens model'
_pd_proc_ls_prof_R_factor        0.049
_pd_proc_ls_prof_wR_factor       0.076
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   10.4
_refine_ls_number_reflns         1316
_refine_ls_number_restraints     4
_refine_ls_R_I_factor            0.034
_cod_data_source_file            c7cc04215a2.cif
_cod_data_source_block           MIL-173_Zr
_cod_original_cell_volume        12132.5(9)
_cod_original_sg_symbol_H-M      I41/amd:2
_cod_original_formula_sum        'C54 N9 H62.4 O16.7 Zr2'
_cod_database_code               7120280
_refine_ls_number_structural_parameters 3
_refine_ls_number_profile_parameters 30