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_7711678
_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_moiety
'Fe6 Mo24 Na4 O132 P17, 2(C12 H14 N2), 3[C12H14N2], 4[H2O]'
_chemical_formula_sum            'C60 H78 Fe6 Mo24 N10 Na4 O136 P17'
_chemical_formula_weight         6371.209
_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'
_symmetry_Int_Tables_number      142
_audit_creation_date             2022-09-16
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_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                   26.6013(7)
_cell_length_b                   26.6013(7)
_cell_length_c                   43.3793(15)
_cell_measurement_reflns_used    5946
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.42
_cell_volume                     30696.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1962
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9990
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            83402
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9990
_diffrn_reflns_theta_full        24.9992
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_description       block
_exptl_crystal_F_000             24197.875
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.4448
_refine_diff_density_min         -1.8984
_refine_diff_density_rms         0.3576
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.1868
_refine_ls_goodness_of_fit_ref   1.0486
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6768
_refine_ls_number_restraints     699
_refine_ls_restrained_S_all      0.9948
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+410.4244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              31
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              51
_reflns_limit_l_min              0
_reflns_number_gt                4625
_reflns_number_total             6768
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt02664c2.cif
_cod_data_source_block           DDB1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        30696.4(15)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7711678
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 N1, C1, C6, C2, C4, C3, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, P1, O15, O17, O18, O19, Mo2, Mo3, Mo1, Mo6, Mo4, Mo5, Fe1, O2, O10, O11,
 O16, O28, O3, O9, O14, O26, O1, O12, O20, O6, O13, O23, O4, O8, O25, O5, O24,
 O21, O29, O30, O31, O32, Na1, Fe2, P2, P4, P5, Na2, P3, O27, O22, O33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Na2(0.5)
5.a Me refined with riding coordinates:
 C6(H6a,H6b,H6c)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 2700 electrons were 
found in a volume of 7524\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 3[C12H14N2], 4[H2O] per Formula Unit 
which account for 2720 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'