Biomimetic catalysts of iron-based metal-organic frameworks with high peroxidase-mimicking activity for colorimetric biosensing.
Wang, Xiao-Ning; Zhao, Yumeng; Li, Jia-Luo; Pang, Jian-Dong; Wang, Qiang; Li, Bao; Zhou, Hong-Cai; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3854–3861; doi:10.1039/d0dt02504f

data_7706646
_publ_section_title
;
 Biomimetic catalysts of iron-based metal-organic frameworks with high
 peroxidase-mimicking activity for colorimetric biosensing.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3854
_journal_page_last               3861
_journal_paper_doi               10.1039/d0dt02504f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C42 H30 Fe3 N3 O22 P3, 4[H2O], 5[C3H7NO]'
_chemical_formula_sum            'C57 H73 Fe3 N8 O31 P3'
_chemical_formula_weight         1626.707
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_Int_Tables_number      55
_audit_creation_date             2021-02-02
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.01.30 svn.rb'd11e6e19' for OlexSys, GUI svn.r6224)
;
_audit_update_record
;
2021-02-10 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.234(4)
_cell_length_b                   28.096(6)
_cell_length_c                   28.408(6)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.95
_cell_measurement_theta_min      2.46
_cell_volume                     17746(6)
_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)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9595
_diffrn_measured_fraction_theta_max 0.9595
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.9595
_diffrn_reflns_Laue_measured_fraction_max 0.9595
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11074
_diffrn_reflns_point_group_measured_fraction_full 0.9595
_diffrn_reflns_point_group_measured_fraction_max 0.9595
_diffrn_reflns_theta_full        22.2591
_diffrn_reflns_theta_max         22.26
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear orangish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       plate
_exptl_crystal_F_000             6751.160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.5478
_refine_diff_density_min         -0.4719
_refine_diff_density_rms         0.0684
_refine_ls_d_res_high            0.9381
_refine_ls_d_res_low             14.8596
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0554
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    66
_refine_ls_number_parameters     680
_refine_ls_number_reflns         11074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0554
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+30.9603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.1961
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                9993
_reflns_number_total             11074
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt02504f2.cif
_cod_data_source_block           p_sqd
_cod_depositor_comments          'Adding full bibliography for 7706646.cif.'
_cod_original_formula_sum        'C57 Fe3 H73 N8 O31 P3 '
_cod_database_code               7706646
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H20a(0.5) H20b(0.5) H21a(0.5) H21b(0.5) H22A(0.5) H22B(0.5)
 H24a(0.5) H24b(0.5) H25a(0.5) H25b(0.5) H26A(0.5) H26B(0.5) H26a(0.5)
 H26b(0.5) H22a(0.5) H22b(0.5)
3.a Rotating group:
 O20(H20a,H20b), O21(H21a,H21b), O24(H24a,H24b), O25(H25a,H25b), O26(H26a,
 H26b), O22(H22a,H22b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41), C42(H42)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1939 electrons were 
found in a volume of 10350\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
4[H2O], 5[C3H7NO] per Formula Unit 
which account for 1920 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'