Electrochemical activation of CO2 by MOF-(Fe, Ni, Mn) derivatives of 5-aminoisophthalic acid and the thiazole group influence on its catalytic activity
Robles-Marín, Elvis; Flores-Alamo, Marcos; Garcia, Juventino J.; New Journal of Chemistry 46 (2022) 6060–6067; doi:10.1039/D2NJ00364C

data_7061323
_publ_section_title
;
 Electrochemical activation of CO2 by MOF-(Fe, Ni, Mn) derivatives of
 5-aminoisophthalic acid and the thiazole group influence on its catalytic
 activity
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6060
_journal_page_last               6067
_journal_paper_doi               10.1039/D2NJ00364C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C8 H7 Fe N O5, H2 O'
_chemical_formula_sum            'C8 H9 Fe N O6'
_chemical_formula_weight         271.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2021-08-24T11:53:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-08-24 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                62.78(4)
_cell_angle_beta                 71.92(3)
_cell_angle_gamma                80.61(3)
_cell_formula_units_Z            2
_cell_length_a                   7.394(3)
_cell_length_b                   8.345(3)
_cell_length_c                   8.843(4)
_cell_measurement_reflns_used    1804
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      29.4127
_cell_measurement_theta_min      3.3843
_cell_volume                     461.1(4)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;
_computing_structure_refinement
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_structure_solution
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      119(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0485093
_diffrn_orient_matrix_UB_12      0.0184834
_diffrn_orient_matrix_UB_13      0.0474295
_diffrn_orient_matrix_UB_21      0.0667103
_diffrn_orient_matrix_UB_22      0.0509639
_diffrn_orient_matrix_UB_23      -0.0800994
_diffrn_orient_matrix_UB_31      -0.0584455
_diffrn_orient_matrix_UB_32      0.0785196
_diffrn_orient_matrix_UB_33      -0.0086357
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5074
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.439
_diffrn_reflns_theta_min         3.384
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_description       prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.4863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0
_reflns_number_gt                1951
_reflns_number_total             2189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00364c2.cif
_cod_data_source_block           erm032r
_cod_depositor_comments
'Adding full bibliography for 7061322--7061324.cif.'
_cod_original_cell_volume        461.1(3)
_cod_database_code               7061323
_shelx_estimated_absorpt_t_min   0.52
_shelx_estimated_absorpt_t_max   0.785
_shelx_res_checksum              18152