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_4518928
_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 Fe La N4 O10'
_chemical_formula_sum            'C48 H29 Fe La N4 O10'
_chemical_formula_weight         1016.51
_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
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.428(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8470(4)
_cell_length_b                   26.6888(6)
_cell_length_c                   9.3343(2)
_cell_measurement_reflns_used    11845
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      77.3780
_cell_measurement_theta_min      2.6580
_cell_volume                     5107.65(19)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17459
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.702
_diffrn_reflns_theta_min         2.718
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_exptl_absorpt_coefficient_mu    9.113
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.42277
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       rod
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.724
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1154P)^2^+43.2432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5075
_reflns_number_total             5274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c08840_si_002.cif
_cod_data_source_block           FeTCPPLa
_cod_depositor_comments
'Adding full bibliography for 4518928--4518931.cif.'
_cod_database_code               4518928
_shelx_shelxl_version_number     2018/3
_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: H00E(0.5)
3.a Riding coordinates:
 C01C(H01C)
3.b Rotating group:
 O003(H00a,H00b)
3.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00T(H00T), C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011),
 C013(H013), C017(H017), C01L(H01L), C01M(H01M), C4(H4)
3.d Tetrahedral OH refined with riding coordinates:
 O00E(H00E)
;
_shelx_res_checksum              63965
_shelx_hkl_checksum              71740
_shelx_fab_checksum              81272
_olex2_submission_special_instructions 'No special instructions were received'