Synthesis and DNA cleavage studies of rationally designed metallopeptides from N-salicyl-AA-picolamide (SAP) and Cu(ii) ions
Panda, Subhashree S.; Kumari, Supriya; Dixit, Manjusha; Sharma, Nagendra K.; New Journal of Chemistry 48 (2024) 19188–19194; doi:10.1039/D4NJ03573A

data_7063491
_publ_section_title
;
 Synthesis and DNA cleavage studies of rationally designed metallopeptides
 from N-salicyl-AA-picolamide (SAP) and Cu(ii) ions
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19188
_journal_page_last               19194
_journal_paper_doi               10.1039/D4NJ03573A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C16 H15 Cu N3 O3'
_chemical_formula_sum            'C16 H15 Cu N3 O3'
_chemical_formula_weight         360.86
_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     direct
_audit_creation_date             2022-09-21
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2024-01-20 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                114.939(4)
_cell_angle_beta                 104.016(3)
_cell_angle_gamma                96.535(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2629(2)
_cell_length_b                   10.8594(4)
_cell_length_c                   11.3480(4)
_cell_measurement_reflns_used    12578
_cell_measurement_temperature    298.47(11)
_cell_measurement_theta_max      30.5740
_cell_measurement_theta_min      3.6760
_cell_volume                     763.32(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -14.00  67.00   0.50    5.06    --    3.51  68.00-123.00  162
  2  \w    -59.00  21.00   0.50    5.06    --    3.51 -68.00 102.00  160
  3  \w    -15.00  39.00   0.50    5.06    --    3.51 -99.00 150.00  108
  4  \w    -27.00  21.00   0.50    5.06    --   -4.14  77.00 -30.00   96
  5  \w    -27.00  21.00   0.50    5.06    --   -4.14  77.00  90.00   96
  6  \w    -15.00  32.00   0.50    5.06    --   -4.14 -99.00-180.00   94
  7  \w    -42.00  19.00   0.50    5.06    --   -4.14 -77.00  60.00  122
  8  \w    -15.00  32.00   0.50    5.06    --   -4.14 -99.00-120.00   94
  9  \w    -27.00  21.00   0.50    5.06    --   -4.14  77.00 -60.00   96
 10  \w    -15.00  32.00   0.50    5.06    --   -4.14 -99.00 -90.00   94
 11  \w    -42.00  19.00   0.50    5.06    --   -4.14 -77.00 -30.00  122
 12  \w    -10.00  15.00   0.50    5.06    --   -4.14  19.00 -90.00   50
 13  \w    -10.00  65.00   0.50    5.06    --   -4.14  19.00-150.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17422
_diffrn_reflns_theta_full        26.3723
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.5699
_exptl_crystal_description       plate
_exptl_crystal_F_000             370.8206
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.3152
_refine_diff_density_min         -0.2818
_refine_diff_density_rms         0.0556
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             5.7012
_refine_ls_goodness_of_fit_ref   1.0405
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    25
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0405
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0306P)^2^+0.3526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0654
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2890
_reflns_number_total             3109
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj03573a2.cif
_cod_data_source_block           NKS-SSDP-SAP-Cu_auto
_cod_depositor_comments
'Adding full bibliography for 7063489--7063491.cif.'
_cod_database_code               7063491
_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:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C4(H4), C7(H7), C19(H19), C20(H20), C21(H21), C5(H5), C6(H6)
2.d Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;