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_7719867
_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         'C51 H45 Cl2 N3 P2 Ru, C H Cl3, C4 H10 O'
_chemical_formula_sum            'C56 H56 Cl5 N3 O P2 Ru'
_chemical_formula_weight         1127.363
_chemical_name_systematic        23dece
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-07-14 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.988(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.123(4)
_cell_length_b                   13.942(3)
_cell_length_c                   20.518(4)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.31
_cell_volume                     5140.9(19)
_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 0.9972
_diffrn_measured_fraction_theta_max 0.9959
_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  0.0885
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9959
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81526
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.9959
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.50
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1498 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.9065.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       needle
_exptl_crystal_F_000             2319.797
_exptl_crystal_preparation       'slow diffusion'
_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.2478
_refine_diff_density_min         -1.0699
_refine_diff_density_rms         0.1662
_refine_ls_d_res_high            0.7497
_refine_ls_d_res_low             8.1503
_refine_ls_goodness_of_fit_ref   1.1180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    103
_refine_ls_number_parameters     615
_refine_ls_number_reflns         12731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1180
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+8.9306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -25
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -14
_reflns_number_gt                9449
_reflns_number_total             12731
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02106e2.cif
_cod_data_source_block           23dece_0m
_cod_depositor_comments
'Adding full bibliography for 7719863--7719876.cif.'
_cod_original_cell_volume        5140.7(16)
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7719867
_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 Ternary CH refined with riding coordinates:
 C6(H6), C9s(H9s)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C15(H15a,H15b), C7(H7a,H7b), C7s(H7sa,H7sb), C5s(H5sa,H5sb)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C45(H45), C51(H51), C33(H33), C39(H39), C10(H10), C47(H47),
 C41(H41), C44(H44), C36(H36), C29(H29), C9(H9), C43(H43), C35(H35), C23(H23),
 C4(H4), C11(H11), C38(H38), C30(H30), C42(H42), C31(H31), C12(H12), C27(H27),
 C21(H21), C48(H48), C20(H20), C3(H3), C32(H32), C26(H26), C37(H37), C49(H49),
 C25(H25), C19(H19), C24(H24), C17(H17), C18(H18), C50(H50)
2.d Idealised Me refined as rotating group:
 C4s(H4sa,H4sb,H4sc), C8s(H8sa,H8sb,H8sc)
;
_olex2_submission_original_sample_id 23dece
_olex2_submission_special_instructions 'No special instructions were received'