Superoxide Ion and Singlet Oxygen Photogenerated by Metalloporphyrin-Based Metal-Organic Frameworks for Highly Efficient and Selective Photooxidation of a Sulfur Mustard Simulant.
Long, Zi-Hao; Luo, Dong; Wu, Kun; Chen, Zi-Ye; Wu, Ming-Min; Zhou, Xiao-Ping; Li, Dan; ACS applied materials & interfaces 13 (2021) 37102–37110; doi:10.1021/acsami.1c08840

data_4518930
_publ_section_title
;
 Superoxide Ion and Singlet Oxygen Photogenerated by
 Metalloporphyrin-Based Metal-Organic Frameworks for Highly Efficient and
 Selective Photooxidation of a Sulfur Mustard Simulant.
;
_journal_issue                   31
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              37102
_journal_page_last               37110
_journal_paper_doi               10.1021/acsami.1c08840
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C48 H29 La N4 O10 Zn'
_chemical_formula_sum            'C48 H29 La N4 O10 Zn'
_chemical_formula_weight         1026.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-02-10
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Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
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_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
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_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
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_exptl_absorpt_correction_type   multi-scan
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1222P)^2^+9.3858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4555
_reflns_number_total             5417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c08840_si_002.cif
_cod_data_source_block           ZnTCPPLa
_cod_depositor_comments
'Adding full bibliography for 4518928--4518931.cif.'
_cod_database_code               4518930
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H008(0.5)
3.a Rotating group:
 O003(H00a,H00b)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00K(H00K), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011)
3.c Tetrahedral OH refined with riding coordinates:
 O008(H008)
;
_shelx_res_checksum              34902
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_shelx_fab_checksum              65545
_olex2_submission_special_instructions 'No special instructions were received'