Boosting the degradation of antibiotics <i>via</i> peroxymonosulfate activation with a Cu-based metal-organic framework.
Wu, Ying; Liang, Gang; Li, Wen-Bin; Zhong, Xiao-Feng; Zhang, Yang-Yang; Ye, Jia-Wen; Yang, Tao; Mo, Zong-Wen; Chen, Xiao-Ming; Chemical science 15 (2024) 9733–9741; doi:10.1039/d4sc02850c

data_1571664
_publ_section_title
;
 Boosting the degradation of antibiotics <i>via</i> peroxymonosulfate
 activation with a Cu-based metal-organic framework.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              9733
_journal_page_last               9741
_journal_paper_doi               10.1039/d4sc02850c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C24 H18 Cu3 N9 O1, 0.333(N3 O3)'
_chemical_formula_sum            'C24 H18 Cu3 N10 O2'
_chemical_formula_weight         669.10
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-11-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-18 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.8469(4)
_cell_length_b                   28.8469(4)
_cell_length_c                   28.8469(4)
_cell_measurement_reflns_used    3642
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      61.3430
_cell_measurement_theta_min      3.7320
_cell_volume                     24004.8(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -12.00  17.00   0.50    7.13    --  -48.70  43.00 -39.00   58
  2  \w    -48.00 -22.00   0.50    7.13    --  -48.70  43.00 -39.00   52
  3  \w     35.00  60.00   0.50   28.54    --  107.75 -56.00 -41.00   50
  4  \w    -46.00 -14.00   0.50   28.54    --  -86.25  43.00-157.00   64
  5  \w     38.00  65.00   0.50   28.54    --  107.75 -57.00  30.00   54
  6  \w     39.00  65.00   0.50   28.54    --  107.75 -57.00  90.00   52
  7  \w     35.00  60.00   0.50   28.54    --  107.75 -57.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0378266000
_diffrn_orient_matrix_UB_12      0.0170724000
_diffrn_orient_matrix_UB_13      0.0336416000
_diffrn_orient_matrix_UB_21      0.0374108000
_diffrn_orient_matrix_UB_22      -0.0229592000
_diffrn_orient_matrix_UB_23      -0.0304528000
_diffrn_orient_matrix_UB_31      0.0047145000
_diffrn_orient_matrix_UB_32      0.0451204000
_diffrn_orient_matrix_UB_33      -0.0281153000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            13693
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.694
_diffrn_reflns_theta_min         3.753
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.741
_exptl_crystal_description       block
_exptl_crystal_F_000             5360
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.022
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                3016
_reflns_number_total             3830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02850c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1571664.cif.'
_cod_original_cell_volume        24004.8(10)
_cod_database_code               1571664
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.873
_shelx_estimated_absorpt_t_min   0.873
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.87(4)
 0.13(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O2, N4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N4, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O2(0.33333)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H), C7(HA), C5(HB), C8(HC), C1(HD), C2(HE)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 3940 electrons were 
found in a volume of 16271\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
24[H2O], 0.99[C3H7NO], 1.98[C4H9NO] per Asymmetric Unit 
which account for 5994 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              92759
_shelx_fab_checksum              80891
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.206
_oxdiff_exptl_absorpt_empirical_full_min 0.867