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_7063490
_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         'C18 H19 Cu N3 O3'
_chemical_formula_sum            'C18 H19 Cu N3 O3'
_chemical_formula_weight         388.90
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-20 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.30190(10)
_cell_length_b                   13.8300(2)
_cell_length_c                   16.2105(2)
_cell_measurement_reflns_used    10021
_cell_measurement_temperature    296.10(10)
_cell_measurement_theta_max      77.7380
_cell_measurement_theta_min      4.2110
_cell_volume                     1632.51(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.10(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_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    -70.00  24.00   0.50    0.18    --  -38.50  91.00-109.00  188
  2  \w     -3.00  81.00   0.50    0.18    --   49.56 -91.00 136.00  168
  3  \w    104.00 177.00   0.50    0.58    --  107.46  91.00-109.00  146
  4  \w     38.00 106.00   0.50    0.58    --  107.46 -91.00 136.00  136
  5  \w    -50.00  24.00   0.50    0.18    --  -38.50  57.00-120.00  148
  6  \w   -101.00 -27.00   0.50    0.18    --  -38.50 -57.00 -30.00  148
  7  \w     38.00 113.00   0.50    0.18    --   49.56  57.00 -30.00  150
  8  \w    -17.00  53.00   0.50    0.18    --   49.56 -37.00-150.00  140
  9  \w     39.00 111.00   0.50    0.58    --  107.46 -30.00 -30.00  144
 10  \w     43.00 112.00   0.50    0.58    --  107.46 -45.00-180.00  138
 11  \w    103.00 172.00   0.50    0.58    --  107.46  77.00 -30.00  138
 12  \w     45.00 121.00   0.50    0.58    --  107.46 -61.00  60.00  152
 13  \w     39.00 107.00   0.50    0.58    --  107.46 -94.00 -90.00  136
 14  \w     43.00 131.00   0.50    0.58    --  107.46 -77.00 -90.00  176
 15  \w     95.00 170.00   0.50    0.58    --  107.46  61.00   0.00  150
 16  \w     43.00 112.00   0.50    0.58    --  107.46 -45.00  60.00  138
 17  \w     63.00  95.00   0.50    0.58    --  107.46 -94.00  30.00   64
 18  \w    117.00 162.00   0.50    0.58    --  107.46  45.00 150.00   90
;
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13422
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.215
_diffrn_reflns_theta_min         4.207
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.3045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3046
_reflns_number_total             3368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03573a2.cif
_cod_data_source_block           nks-ssdp-3c-copper
_cod_depositor_comments
'Adding full bibliography for 7063489--7063491.cif.'
_cod_database_code               7063490
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.818
_shelx_estimated_absorpt_t_min   0.680
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00L(H00L)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N)
2.d Idealised Me refined as rotating group:
 C00O(H00F,H00G,H00O), C00P(H00P,H00Q,H00R)
2.e Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_shelx_res_checksum              31298
_shelx_hkl_checksum              72475
_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
;