Two Three-dimensional Fe(II) Frameworks Based on {P4Mo6} Tetrameric Clusters Exhibiting Efficient Visible-light Photocatalytic Properties for the Degradation of Cr(VI) and Methylene Blue
Guo, Hui-li; Xing, Xiao-Xiao; Mao, Shao-Xu; Feng, Tong; Fan, Yanhua; Qin, Zhijie; Pang, Jingyu; Bai, Yan; Dang, Dong-Bin; Dalton Transactions  (2022) –; doi:10.1039/D2DT02664C

data_7711677
_publ_section_title
;
 Two Three-dimensional Fe(II) Frameworks Based on {P4Mo6} Tetrameric
 Clusters Exhibiting Efficient Visible-light Photocatalytic Properties for
 the Degradation of Cr(VI) and Methylene Blue
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02664C
_journal_year                    2022
_chemical_formula_sum            'C20 H67 Fe10 Mo24 N4 Na6 O141 P17'
_chemical_formula_weight         6145.26
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-10-27 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.8287(5)
_cell_length_b                   26.8287(5)
_cell_length_c                   40.8233(8)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.26
_cell_volume                     29383.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            40848
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.263
_exptl_absorpt_coefficient_mu    3.253
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    2.778
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             23456
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.172
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8425
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0423P)^2^+784.2456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6819
_reflns_number_total             8425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02664c2.cif
_cod_data_source_block           ddb
_cod_original_cell_volume        29383.8(12)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7711677
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.829
_shelx_res_checksum              48685
_shelx_hkl_checksum              57752