Hemiparetic koneramine NNP ligand comprising strategic hard and soft donors: transition metal complexes, CS<sub>2</sub> activation and therapeutic potential.
Yadav, Archana; Dewan, Sayari; Chaudhary, Kajal; Butcher, Ray J.; Singh, Ritika Gautam; Angamuthu, Raja; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17471–17478; doi:10.1039/d5dt02106e

data_7719876
_publ_section_title
;
 Hemiparetic koneramine NNP ligand comprising strategic hard and soft
 donors: transition metal complexes, CS<sub>2</sub> activation and
 therapeutic potential.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17471
_journal_page_last               17478
_journal_paper_doi               10.1039/d5dt02106e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'2(C51 H45 Cu N3 P2), 2(B F4), 2.5[CH2Cl2], 1.5[CH2Cl2]'
_chemical_formula_sum            'C106 H98 B2 Cl8 Cu2 F8 N6 P4'
_chemical_formula_weight         2164.242
_chemical_name_systematic        13junb
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-07-14 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                101.962(3)
_cell_angle_beta                 103.969(2)
_cell_angle_gamma                98.689(2)
_cell_formula_units_Z            2
_cell_length_a                   13.501(1)
_cell_length_b                   15.6110(11)
_cell_length_c                   25.256(2)
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.59
_cell_volume                     4938.8(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            107944
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9976
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.90
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1060 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.9301.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       needle
_exptl_crystal_F_000             2229.808
_exptl_crystal_preparation       dcm/hexane
_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.6611
_refine_diff_density_min         -0.6863
_refine_diff_density_rms         0.1109
_refine_ls_d_res_high            0.7490
_refine_ls_d_res_low             10.6998
_refine_ls_goodness_of_fit_ref   1.0758
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    174
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         24521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0758
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+3.7155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                17885
_reflns_number_total             24521
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02106e2.cif
_cod_data_source_block           13junb
_cod_depositor_comments
'Adding full bibliography for 7719863--7719876.cif.'
_cod_original_cell_volume        4938.9(7)
_cod_database_code               7719876
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C6'(H6')
2.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C7(H7a,H7b), C15(H15a,H15b), C15'(H15c,H15d), C14'(H14c,H14d),
  C7'(H7'a,H7'b)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C4(H4), C29'(H29'), C29(H29), C21(H21), C30'(H30'), C27(H27),
 C11(H11), C41(H41), C39(H39), C12(H12), C9'(H9'), C10'(H10'), C31(H31),
 C17'(H17'), C35(H35), C39'(H39'), C23(H23), C47'(H47'), C33(H33), C50'(H50'),
 C51'(H51'), C49(H49), C9(H9), C18'(H18'), C1(H1), C26(H26), C45'(H45'),
 C17(H17), C18(H18), C45(H45), C20(H20), C49'(H49'), C47(H47), C3(H3), C10(H10),
  C35'(H35'), C42(H42), C51(H51), C48(H48), C48'(H48'), C19(H19), C27'(H27'),
 C21'(H21'), C38(H38), C44'(H44'), C11'(H11'), C25(H25), C20'(H20'), C2(H2),
 C37'(H37'), C36(H36), C19'(H19'), C37(H37), C12'(H12'), C31'(H31'), C41'(H41'),
  C38'(H38'), C50(H50), C24(H24), C26'(H26'), C36'(H36'), C32(H32), C4'(H4'),
 C2'(H2'), C43(H43), C3'(H3'), C1'(H1'), C43'(H43'), C33'(H33'), C42'(H42'),
 C44(H44), C25'(H25'), C23'(H23'), C32'(H32'), C24'(H24')
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'