Ruthenium(iii) complexes containing thiazole-based ligands that modulate amyloid-β aggregation.
Huffman, Samantha E.; Yawson, Gideon K.; Fisher, Samuel S.; Bothwell, Paige J.; Platt, David C.; Jones, Marjorie A.; Hamaker, Christopher G.; Webb, Michael I.; Metallomics : integrated biometal science 12 (2020) 491–503; doi:10.1039/d0mt00054j

data_1557726
_publ_section_title
;
 Ruthenium(iii) complexes containing thiazole-based ligands that modulate
 amyloid-\b aggregation.
;
_journal_issue                   4
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              491
_journal_page_last               503
_journal_paper_doi               10.1039/d0mt00054j
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C6 H11 Cl4 N O Ru S2, C4 H6 N S'
_chemical_formula_sum            'C10 H17 Cl4 N2 O Ru S3'
_chemical_formula_weight         520.30
_chemical_name_common            'Webb/GKY-41  [HMeThia][RuCl4(dmso)(MeThia)]'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                85.2736(16)
_cell_angle_beta                 71.5044(15)
_cell_angle_gamma                61.7748(14)
_cell_formula_units_Z            1
_cell_length_a                   8.0381(3)
_cell_length_b                   8.1691(3)
_cell_length_c                   8.3951(3)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8212
_cell_measurement_theta_min      2.5667
_cell_volume                     459.11(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2019.1.0.1'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XM, VERSION 2013/2'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15598
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             259
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.882
_refine_ls_abs_structure_details
;

Flack x determined using 2277 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.037(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0179
_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^)+(0.0349P)^2^+0.1098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                4696
_reflns_number_total             4720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mt00054j2.cif
_cod_data_source_block           cgh0303
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557725--1557727.cif.
;
_cod_database_code               1557726
_shelx_res_checksum              48302