A biocompatible Ni(II) complex as an amyloid sensor for human PrP<sub>106-126</sub> fibrillar aggregates.
Saini, Rajat; Chauhan, Rahul; Singh, Sain; Saini, Saakshi; Navale, Govinda R.; Panwar, Abhishek; Kukreti, Prashant; Ahmed, Imtiaz; Roy, Partha; Ghosh, Kaushik; Chemical communications (Cambridge, England) 61 (2025) 1862–1865; doi:10.1039/d4cc04335a

data_7134094
_publ_section_title
;
 A biocompatible Ni(II) complex as an amyloid sensor for human
 PrP<sub>106-126</sub> fibrillar aggregates.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1862
_journal_page_last               1865
_journal_paper_doi               10.1039/d4cc04335a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C54 H52 N6 Ni O4 S4, C54 H51 N6 Ni O4 S4'
_chemical_formula_sum            'C108 H103 N12 Ni2 O8 S8'
_chemical_formula_weight         2070.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-22 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                89.9910(10)
_cell_angle_beta                 89.9890(10)
_cell_angle_gamma                103.0520(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4171(6)
_cell_length_b                   15.9626(8)
_cell_length_c                   26.6148(12)
_cell_measurement_reflns_used    9339
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.38
_cell_volume                     5552.9(4)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            252512
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         1.309
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1156 before and 0.0551 after correction. The Ratio of minimum to maximum transmission is 0.9318. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       plate
_exptl_crystal_F_000             2166
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         22595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0543P)^2^+3.1898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19583
_reflns_number_total             22595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04335a2.cif
_cod_data_source_block           kg_krs_45_0122_0m_a
_cod_depositor_comments          'Adding full bibliography for 7134094.cif.'
_cod_database_code               7134094
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.852
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24(H24), C25(H25),
 C26(H26), C27(H27), C30(H30), C32(H32), C34(H34), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C50(H50), C51(H51), C52(H52), C53(H53), C58(H58),
 C59(H59), C60(H60), C61(H61), C66(H66), C68(H68), C79(H79), C81(H81), C83(H83),
  C86(H86), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93),
 C94(H94), C95(H95), C107(H107), C108(H108), C109(H109), C110(H110)
2.b X=CH2 refined with riding coordinates:
 C87(H87A,H87B)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C76(H76A,H76B,H76C),
 C85(H85A,H85B,H85C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C99(H99A,H99B,
 H99C), C103(H10A,H10B,H10C), C104(H10D,H10E,H10F), C105(H10G,H10H,H10I),
 C106(H10J,H10K,H10L)
;
_shelx_res_checksum              57604
_shelx_fab_checksum              13897
_olex2_submission_special_instructions 'No special instructions were received'