Detection and disaggregation of amyloid fibrils by luminescent amphiphilic platinum(II) complexes.
Li, Zhuoheng; Ekanayake, Akalanka B.; Bartman, Anna E.; Doorn, Jonathan A.; Tivanski, Alexei V.; Pigge, F. Christopher; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9001–9010; doi:10.1039/d4dt00882k

data_7715962
_publ_section_title
;
 Detection and disaggregation of amyloid fibrils by luminescent
 amphiphilic platinum(II) complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9001
_journal_page_last               9010
_journal_paper_doi               10.1039/d4dt00882k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C25 H24 N2 O5 Pt, C H4 O'
_chemical_formula_sum            'C26 H28 N2 O6 Pt'
_chemical_formula_weight         659.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-29 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.978(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5142(6)
_cell_length_b                   12.2748(6)
_cell_length_c                   17.2202(10)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      35.444
_cell_measurement_theta_min      2.383
_cell_volume                     2415.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Duo with Photon 3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            99722
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.367
_diffrn_reflns_theta_min         2.383
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.853
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.7233.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.118
_refine_diff_density_max         2.168
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.00035(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         11747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+5.3776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9274
_reflns_number_total             11747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00882k2.cif
_cod_data_source_block           fcp23_12
_cod_depositor_comments
'Adding full bibliography for 7715960--7715962.cif.'
_cod_database_code               7715962
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.545
_shelx_estimated_absorpt_t_min   0.336
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C4(H4), C8(H8), C10(H10), C11(H11), C14(H14),
  C17(H17), C18(H18), C22(H22)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C)
2.c Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_shelx_res_checksum              36353
_olex2_exptl_crystal_mounting_method 'MiTeGen 100 micron MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'