A silver-functionalized metal–organic framework with effective antibacterial activity
Wu, Ya-Meng; Zhao, Pei-Chen; Jia, Bin; Li, Zhe; Yuan, Shuai; Li, Cheng-Hui; New Journal of Chemistry 46 (2022) 5922–5926; doi:10.1039/D1NJ06183F

data_7061325
_publ_section_title
;
 A silver-functionalized metal--organic framework with effective
 antibacterial activity
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5922
_journal_page_last               5926
_journal_paper_doi               10.1039/D1NJ06183F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C60 H52 O21 Zn4, 7[C3H7NO], 2[H2O]'
_chemical_formula_sum            'C81 H105 N7 O30 Zn4'
_chemical_formula_weight         1918.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-18
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.589(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.248(3)
_cell_length_b                   25.890(3)
_cell_length_c                   17.197(2)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    173
_cell_measurement_theta_max      2.329
_cell_measurement_theta_min      27.399
_cell_volume                     9819(2)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42940
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_min         1.975
_diffrn_source                   TXS
_diffrn_source_type              'Rotaing Anode'
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11418
_refine_ls_number_restraints     560
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0989
_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^)+(0.0010P)^2^+240.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8393
_reflns_number_total             11418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj06183f2.cif
_cod_data_source_block           zn-mof_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 

 Adding full bibliography for 7061325.cif.
;
_cod_database_code               7061325
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.903
_shelx_estimated_absorpt_t_min   0.885
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C27-C26
 1.3 with sigma of 0.002
 C37-C36
 1.3 with sigma of 0.002
 C37-C35
 2.5 with sigma of 0.001
 C9A-C10A \\sim C9-C10
 with sigma of 0.02
 C9A-C8A \\sim C9-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O12 \\sim C25 \\sim C26 \\sim C27: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O6 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O13 \\sim C35 \\sim C36 \\sim C37: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
O12 \\sim C25 \\sim C26 \\sim C27: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O6A)=Sof(H6)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9A)=Sof(C10A)=
 Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(O6)=Sof(H4)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10C)=
 Sof(H10D)=FVAR(1)
 Fixed Sof: O13(0.5) H25A(0.5) H25B(0.5) C29(0.5) C30(0.5) H30(0.5) C32(0.5)
 H32(0.5) C33(0.5) H33(0.5) C35(0.5) H35A(0.5) H35B(0.5) C36(0.5) H36(0.5)
 C37(0.5) H37A(0.5) H37B(0.5)
6.a Riding coordinates:
 O10(H10A,H10B), O11(H11A,H11B), C30(H30), C32(H32), C33(H33)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C8A(H8AA,H8AB), C016(H01C,H01D), C25(H25A,H25B), C35(H35A,H35B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C9A(H9A), C13(H13), C15(H15),
 C16(H16), C20(H20), C21(H21), C24(H24), C26(H26), C36(H36), C38(H38)
6.d X=CH2 refined with riding coordinates:
 C01D(H01A,H01B), C10(H10C,H10D), C10A(H10E,H10F), C27(H27A,H27B), C37(H37A,
 H37B)
;
_shelx_res_checksum              94583
_shelx_fab_checksum              18509
_platon_squeeze_special_details
;
A solvent mask was calculated and 1144 electrons were 
found in a volume of 4120\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
7[C3H7NO], 2[H2O] per Asymmetric Unit 
which account for 1200 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'