Hemiparetic Koneramine NNP Ligand Comprising Strategic Hard and Soft Donors: Transition Metal Complexes, CS2 Activation and Therapeutic Potential
Yadav, Archana; Angamuthu, Raja; Butcher, R. J.; Singh, Ritika Gautam; Chaudhary, Kajal; Dewan, Sayari; Dalton Transactions  (2025) –; doi:10.1039/D5DT02106E

data_7719863
_publ_section_title
;
 Hemiparetic Koneramine NNP Ligand Comprising Strategic Hard and Soft
 Donors: Transition Metal Complexes, CS2 Activation and Therapeutic
 Potential
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02106E
_journal_year                    2025
_chemical_formula_moiety         'C33 H30 N3 P'
_chemical_formula_sum            'C33 H30 N3 P'
_chemical_formula_weight         499.600
_chemical_name_systematic        10febc
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.2438(3)
_cell_length_b                   24.9067(7)
_cell_length_c                   35.1266(9)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.39
_cell_volume                     10711.9(5)
_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 0.9988
_diffrn_measured_fraction_theta_max 0.9981
_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  0.0981
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            167147
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9981
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.54
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1092 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.9186.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       needle
_exptl_crystal_F_000             4227.806
_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         0.5097
_refine_diff_density_min         -0.5495
_refine_diff_density_rms         0.0957
_refine_ls_d_res_high            0.7492
_refine_ls_d_res_low             8.0124
_refine_ls_goodness_of_fit_ref   1.1072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    114
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1072
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+8.7498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              46
_reflns_limit_l_min              0
_reflns_number_gt                9415
_reflns_number_total             13318
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02106e2.cif
_cod_data_source_block           10febc_0m
_cod_database_code               7719863
_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), C00T(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C7(H7a,H7b), C14(H14a,H14b), C016(H01a,H01b), C01A(H01c,H01d),
  C01K(H01g,H01k)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C33(H33), C00P(H00P), C10(H10), C4(H4), C27(H27), C1(H1),
 C00W(H00W), C17(H17), C010(H010), C20(H20), C9(H9), C21(H21), C26(H26),
 C23(H23), C29(H29), C018(H018), C019(H019), C25(H25), C01C(H01e), C18(H18),
 C32(H32), C01F(H01F), C2(H2), C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L),
 C31(H31), C30(H30), C01O(H01O), C19(H19), C01Q(H01Q), C01R(H01R), C3(H3),
 C01T(H01T), C01U(H01U), C24(H24), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022)
;
_olex2_submission_special_instructions 'No special instructions were received'