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_7719871
_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         'C33 H30 Cl2 N3 P Zn'
_chemical_formula_sum            'C33 H30 Cl2 N3 P Zn'
_chemical_formula_weight         635.90
_chemical_name_systematic        27octf
_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             2021-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-07-14 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.263(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6154(9)
_cell_length_b                   17.3832(15)
_cell_length_c                   15.9872(16)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.250
_cell_measurement_theta_min      2.548
_cell_volume                     2950.1(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_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  0.0639
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47036
_diffrn_reflns_theta_full        28.3124
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0948 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.9395. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4316
_exptl_crystal_description       block
_exptl_crystal_F_000             1315.1813
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.3209
_refine_diff_density_min         -0.9183
_refine_diff_density_rms         0.1197
_refine_ls_d_res_high            0.7493
_refine_ls_d_res_low             9.0596
_refine_ls_goodness_of_fit_ref   1.0697
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0697
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+5.4038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -14
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -11
_reflns_number_gt                6005
_reflns_number_total             7343
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02106e2.cif
_cod_data_source_block           27octf
_cod_depositor_comments
'Adding full bibliography for 7719863--7719876.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7719871
_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)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C7(H7a,H7b), C14(H14a,H14b)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C12(H12), C11(H11),
 C10(H10), C9(H9), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C1(H1), C2(H2), C3(H3), C4(H4)
;
_olex2_submission_original_sample_id 27octf
_olex2_submission_special_instructions 'No special instructions were received'