Double-Ligand Strategy to Construct an Inhibitor-Loaded Zn-MOF and Its Corrosion Protection Ability for Aluminum Alloy 2A12.
Zhang, You; Wang, Juping; Zhao, Shuai; Serdechnova, Maria; Blawert, Carsten; Wang, Hao; Zheludkevich, Mikhail L.; Chen, Fei; ACS applied materials & interfaces 13 (2021) 51685–51694; doi:10.1021/acsami.1c13738

data_4519087
_publ_section_title
;
 Double-Ligand Strategy to Construct an Inhibitor-Loaded Zn-MOF and Its
 Corrosion Protection Ability for Aluminum Alloy 2A12.
;
_journal_issue                   43
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              51685
_journal_page_last               51694
_journal_paper_doi               10.1021/acsami.1c13738
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C14 H12 N4 O5 Zn'
_chemical_formula_weight         381.65
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   27.177(4)
_cell_length_b                   27.177(4)
_cell_length_c                   11.273(2)
_cell_measurement_reflns_used    20124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.82
_cell_measurement_theta_min      3.00
_cell_volume                     7211(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1516
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24361
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.7246
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Higashi,1995
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                2726
_reflns_number_total             3669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c13738_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        7210(2)
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               4519087