Synthesis of a stable iron(iii)‒organic framework for a visible light induced simultaneous photocatalytic reduction of Cr(vi) and the degradation of organic dyes in water
Xie, A-Di; Hu, Ming-Gai; Luo, Yu-Hui; Zhu, Xiang-Gui; Wang, Zhi-Hui; Geng, Wu-Yue; Zhang, Hao; Zhang, Dong-En; Zhang, Hong; New Journal of Chemistry 45 (2021) 13406–13414; doi:10.1039/D1NJ01643A

data_7060778
_publ_section_title
;
 Synthesis of a stable iron(iii)--organic framework for a visible light
 induced simultaneous photocatalytic reduction of Cr(vi) and the
 degradation of organic dyes in water
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13406
_journal_page_last               13414
_journal_paper_doi               10.1039/D1NJ01643A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         '[Fe2(OH)2(C16H6O8)]^2(C3H7ON)^2(H2O)'
_chemical_formula_sum            'C11 H13 Fe N O7'
_chemical_formula_weight         327.07
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-30 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.14940(10)
_cell_length_b                   15.14940(10)
_cell_length_c                   12.0558(2)
_cell_measurement_reflns_used    2185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.8790
_cell_measurement_theta_min      4.6960
_cell_volume                     2766.86(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3318
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.227
_diffrn_reflns_theta_min         4.127
_exptl_absorpt_coefficient_mu    9.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.507(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1239
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.684
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                1203
_reflns_number_total             1239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01643a2.cif
_cod_data_source_block           JOU-22
_cod_depositor_comments          'Adding full bibliography for 7060778.cif.'
_cod_original_cell_volume        2766.86(6)
_cod_database_code               7060778
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              12086
_shelx_fab_checksum              76134