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_7719875
_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         'C66 H60 Cl3 Cu2 N6 P2, Cl2 Cu'
_chemical_formula_sum            'C67 H62 Cl7 Cu3 N6 P2'
_chemical_formula_weight         1452.032
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2024-02-07
_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                90
_cell_angle_beta                 112.647(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.946(2)
_cell_length_b                   22.473(3)
_cell_length_c                   20.544(3)
_cell_measurement_temperature    100.00
_cell_volume                     6794.4(16)
_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)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            88825
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9980
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.74
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.297
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             2978.537
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.7102
_refine_diff_density_min         -0.7917
_refine_diff_density_rms         0.1459
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             7.4372
_refine_ls_goodness_of_fit_ref   1.1421
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    114
_refine_ls_number_parameters     739
_refine_ls_number_reflns         13866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1421
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+0.9117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                9469
_reflns_number_total             13866
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02106e2.cif
_cod_data_source_block           5mayc_sq
_cod_depositor_comments
'Adding full bibliography for 7719863--7719876.cif.'
_cod_original_cell_volume        6794.4(15)
_cod_database_code               7719875
_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:
 C7'(H7'a,H7'b), C14'(H14a,H14b), C15'(H15a,H15b), C7(H7a,H7b), C14(H14c,H14d),
  C15(H15c,H15d)
2.c Aromatic/amide H refined with riding coordinates:
 C17'(H17'), C18'(H18'), C19'(H19'), C20'(H20'), C21'(H21'), C4'(H4'),
 C3'(H3'), C2'(H2'), C1'(H1'), C21(H21), C20(H20), C19(H19), C18(H18), C17(H17),
  C4(H4), C3(H3), C2(H2), C1(H1), C9'(H9'), C10'(H10'), C11'(H11'), C12'(H12'),
 C33'(H33'), C32'(H32'), C31'(H31'), C30'(H30'), C29'(H29'), C27'(H27'),
 C26'(H26'), C25'(H25'), C24'(H24'), C23'(H23'), C9(H9), C10(H10), C11(H11),
 C12(H12), C27(H27), C26(H26), C25(H25), C24(H24), C23(H23), C33(H33), C32(H32),
  C31(H31), C30(H30), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'