#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:25:12 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063491.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063491
loop_
_publ_author_name
'Panda, Subhashree S.'
'Kumari, Supriya'
'Dixit, Manjusha'
'Sharma, Nagendra K.'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  67.00   0.50    5.06    --    3.51  68.00-123.00  162
  2  ω    -59.00  21.00   0.50    5.06    --    3.51 -68.00 102.00  160
  3  ω    -15.00  39.00   0.50    5.06    --    3.51 -99.00 150.00  108
  4  ω    -27.00  21.00   0.50    5.06    --   -4.14  77.00 -30.00   96
  5  ω    -27.00  21.00   0.50    5.06    --   -4.14  77.00  90.00   96
  6  ω    -15.00  32.00   0.50    5.06    --   -4.14 -99.00-180.00   94
  7  ω    -42.00  19.00   0.50    5.06    --   -4.14 -77.00  60.00  122
  8  ω    -15.00  32.00   0.50    5.06    --   -4.14 -99.00-120.00   94
  9  ω    -27.00  21.00   0.50    5.06    --   -4.14  77.00 -60.00   96
 10  ω    -15.00  32.00   0.50    5.06    --   -4.14 -99.00 -90.00   94
 11  ω    -42.00  19.00   0.50    5.06    --   -4.14 -77.00 -30.00  122
 12  ω    -10.00  15.00   0.50    5.06    --   -4.14  19.00 -90.00   50
 13  ω    -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       'ω 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/[σ²(Fo²)+(0.0306P)²+0.3526P] where P=(Fo²+2Fc²)/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
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.28548(3) 0.444632(19) 0.519628(19) 0.02554(8) Uani 1.000000 1 . . .
O23 O 0.4501(2) 0.62549(13) 0.61324(13) 0.0360(3) Uani 1.000000 1 . . .
O16 O 0.50260(19) 0.43165(13) 0.88067(12) 0.0330(3) Uani 1.000000 1 . . .
N9 N 0.3744(2) 0.39169(14) 0.66207(14) 0.0247(3) Uani 1.000000 1 . . .
N17 N 0.1215(2) 0.46428(15) 0.36129(15) 0.0285(3) Uani 1.000000 1 . . .
N12 N 0.1029(2) 0.26672(15) 0.42928(14) 0.0289(3) Uani 1.000000 1 . . .
O14 O -0.0062(2) 0.06917(15) 0.43872(15) 0.0501(4) Uani 1.000000 1 . . .
C10 C 0.2794(2) 0.24679(17) 0.62461(17) 0.0269(3) Uani 1.000000 1 . . .
H10 H 0.2246(2) 0.24836(17) 0.69596(17) 0.0322(4) Uiso 1.000000 1 R . .
C3 C 0.5451(3) 0.68955(17) 0.74623(17) 0.0288(4) Uani 1.000000 1 . . .
C11 C 0.1126(3) 0.18921(17) 0.48913(17) 0.0288(4) Uani 1.000000 1 . . .
C8 C 0.4781(2) 0.47682(17) 0.79038(16) 0.0245(3) Uani 1.000000 1 . . .
C2 C 0.5699(2) 0.62541(17) 0.83346(17) 0.0266(3) Uani 1.000000 1 . . .
C13 C -0.0471(3) 0.2294(2) 0.30094(19) 0.0363(4) Uani 1.000000 1 . . .
H13a H -0.0368(3) 0.1443(2) 0.22836(19) 0.0435(5) Uiso 1.000000 1 R . .
H13b H -0.1759(3) 0.2131(2) 0.30994(19) 0.0435(5) Uiso 1.000000 1 R . .
C22 C 0.1525(3) 0.5754(2) 0.33797(19) 0.0325(4) Uani 1.000000 1 . . .
H22 H 0.2470(3) 0.6560(2) 0.40499(19) 0.0390(5) Uiso 1.000000 1 R . .
C18 C -0.0180(2) 0.34873(19) 0.26666(18) 0.0291(4) Uani 1.000000 1 . . .
C4 C 0.6306(3) 0.83439(19) 0.8057(2) 0.0412(5) Uani 1.000000 1 . . .
H4 H 0.6124(3) 0.87870(19) 0.7508(2) 0.0494(6) Uiso 1.000000 1 R . .
C7 C 0.6866(3) 0.7083(2) 0.97151(19) 0.0392(4) Uani 1.000000 1 . . .
H7 H 0.7082(3) 0.6662(2) 1.02832(19) 0.0470(5) Uiso 1.000000 1 R . .
C19 C -0.1283(3) 0.3409(2) 0.14406(19) 0.0369(4) Uani 1.000000 1 . . .
H19 H -0.2248(3) 0.2604(2) 0.07929(19) 0.0442(5) Uiso 1.000000 1 R . .
C20 C -0.0930(3) 0.4537(2) 0.1196(2) 0.0410(5) Uani 1.000000 1 . . .
H20 H -0.1640(3) 0.4495(2) 0.0374(2) 0.0492(6) Uiso 1.000000 1 R . .
C21 C 0.0491(3) 0.5734(2) 0.2184(2) 0.0393(4) Uani 1.000000 1 . . .
H21 H 0.0740(3) 0.6510(2) 0.2041(2) 0.0472(5) Uiso 1.000000 1 R . .
C15 C 0.4220(3) 0.1530(2) 0.6099(2) 0.0442(5) Uani 1.000000 1 . . .
H15a H 0.4742(18) 0.1491(14) 0.5387(12) 0.0663(7) Uiso 1.000000 1 GR . .
H15b H 0.5269(13) 0.1903(10) 0.6951(5) 0.0663(7) Uiso 1.000000 1 GR . .
H15c H 0.3547(6) 0.0604(5) 0.5866(17) 0.0663(7) Uiso 1.000000 1 GR . .
C5 C 0.7392(4) 0.9116(2) 0.9415(2) 0.0538(6) Uani 1.000000 1 . . .
H5 H 0.7928(4) 1.0069(2) 0.9775(2) 0.0645(7) Uiso 1.000000 1 R . .
C6 C 0.7696(4) 0.8481(2) 1.0259(2) 0.0552(6) Uani 1.000000 1 . . .
H6 H 0.8451(4) 0.8999(2) 1.1180(2) 0.0662(7) Uiso 1.000000 1 R . .
H16 H 0.5 0.5 1.0 0.16(2) Uiso 1.000000 2 S T P
H14 H 0.0 0.0 0.5 0.13(2) Uiso 1.000000 2 S T P
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Cu1 O23 96.70(5) . . ?
N17 Cu1 O23 96.98(6) . . ?
N17 Cu1 N9 163.83(6) . . ?
N12 Cu1 O23 175.66(6) . . ?
N12 Cu1 N9 83.75(6) . . ?
N12 Cu1 N17 81.97(6) . . ?
C3 O23 Cu1 123.69(11) . . ?
C10 N9 Cu1 113.78(10) . . ?
C8 N9 Cu1 126.11(11) . . ?
C8 N9 C10 118.84(13) . . ?
C22 N17 Cu1 125.80(12) . . ?
C18 N17 Cu1 114.50(12) . . ?
C18 N17 C22 119.38(15) . . ?
C11 N12 Cu1 118.07(11) . . ?
C13 N12 Cu1 118.52(11) . . ?
C13 N12 C11 123.29(14) . . ?
C11 C10 N9 107.89(13) . . ?
C15 C10 N9 112.25(14) . . ?
C15 C10 C11 109.99(15) . . ?
C2 C3 O23 125.77(15) . . ?
C4 C3 O23 116.47(16) . . ?
C4 C3 C2 117.75(16) . . ?
O14 C11 N12 123.05(16) . . ?
C10 C11 N12 115.82(14) . . ?
C10 C11 O14 121.11(15) . . ?
N9 C8 O16 119.98(15) . . ?
C2 C8 O16 119.49(14) . . ?
C2 C8 N9 120.53(14) . . ?
C8 C2 C3 124.88(15) . . ?
C7 C2 C3 118.00(16) . . ?
C7 C2 C8 117.11(16) . . ?
C18 C13 N12 108.18(14) . . ?
C21 C22 N17 122.09(18) . . ?
C13 C18 N17 116.44(15) . . ?
C19 C18 N17 121.13(17) . . ?
C19 C18 C13 122.43(16) . . ?
C5 C4 C3 122.12(19) . . ?
C6 C7 C2 122.86(19) . . ?
C20 C19 C18 119.18(18) . . ?
C21 C20 C19 119.47(18) . . ?
C20 C21 C22 118.71(18) . . ?
C6 C5 C4 120.24(19) . . ?
C5 C6 C7 118.94(19) . . ?
O16 H16 O16 180.0 . 2_667 ?
O14 H14 O14 180.0 2_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O23 1.8725(12) . ?
Cu1 N9 1.9295(14) . ?
Cu1 N17 2.0092(14) . ?
Cu1 N12 1.9052(14) . ?
O23 C3 1.319(2) . ?
O16 C8 1.295(2) . ?
N9 C10 1.476(2) . ?
N9 C8 1.310(2) . ?
N17 C22 1.346(2) . ?
N17 C18 1.342(2) . ?
N12 C11 1.283(2) . ?
N12 C13 1.451(2) . ?
O14 C11 1.283(2) . ?
C10 C11 1.529(2) . ?
C10 C15 1.522(3) . ?
C3 C2 1.422(2) . ?
C3 C4 1.412(2) . ?
C8 C2 1.490(2) . ?
C2 C7 1.406(2) . ?
C13 C18 1.509(2) . ?
C22 C21 1.372(3) . ?
C18 C19 1.389(3) . ?
C4 C5 1.368(3) . ?
C7 C6 1.368(3) . ?
C19 C20 1.375(3) . ?
C20 C21 1.385(3) . ?
C5 C6 1.389(3) . ?
