Molecular mechanisms behind the anti corona virus activity of small metal oxide nanoparticles.
Greijer, Björn; Nefedova, Alexandra; Agback, Tatiana; Agback, Peter; Kisand, Vambola; Rausalu, Kai; Vanetsev, Alexander; Seisenbaeva, Gulaim A.; Ivask, Angela; Kessler, Vadim G.; Nanoscale 17 (2025) 3728–3738; doi:10.1039/d4nr03730h

data_1573715
_publ_section_title
;
 Molecular mechanisms behind the anti corona virus activity of small metal
 oxide nanoparticles.
;
_journal_issue                   7
_journal_name_full               Nanoscale
_journal_page_first              3728
_journal_page_last               3738
_journal_paper_doi               10.1039/d4nr03730h
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C24 H42 N6 O56 S3 Si W12'
_chemical_formula_weight         3641.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-30 deposited with the CCDC.	2025-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.018(2)
_cell_angle_gamma                90
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_cell_length_c                   15.3532(13)
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_cell_measurement_theta_min      2.28
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         32.487
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_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_type   empirical
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_diff_density_max         7.394
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         25909
_refine_ls_number_restraints     1166
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0745
_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^)+(0.0533P)^2^+392.5063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17682
_reflns_number_total             25909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr03730h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1573714--1573715.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573715
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.131
_shelx_estimated_absorpt_t_max   0.312
_exptl_absorpt_special_details   'Bruker SADABS'
_shelx_res_checksum              30618
_shelx_hkl_checksum              82200