A triosmium carbonyl cluster that inhibits α-synuclein aggregation and disassembles preformed aggregates
Liang, Xin; Gulyas, Balasz; Palanivel, Mathangi; Leong, Weng Kee; Chemical Communications 61 (2025) 7446–7449; doi:10.1039/D5CC01141H

data_7134411
_publ_section_title
;
 A triosmium carbonyl cluster that inhibits \a-synuclein aggregation and
 disassembles preformed aggregates
;
_journal_issue                   41
_journal_name_full               'Chemical Communications'
_journal_page_first              7446
_journal_page_last               7449
_journal_paper_doi               10.1039/D5CC01141H
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C27 H17 O12 Os3'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-02-23 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.858(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3904(9)
_cell_length_b                   14.3475(11)
_cell_length_c                   16.4480(13)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100(2)
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_cell_volume                     2903.1(4)
_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'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47413
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.008
_diffrn_reflns_theta_min         1.889
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    13.160
_exptl_absorpt_correction_T_max  0.51
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.334
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         9237
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0152P)^2^+2.3259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5319
_reflns_number_total             9237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01141h2.cif
_cod_data_source_block           lwk756m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134411.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134411
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.353
_shelx_estimated_absorpt_t_max   0.506
_shelx_res_checksum              65635
_shelx_hkl_checksum              16926