#------------------------------------------------------------------------------
#$Date: 2023-10-18 01:54:45 +0300 (Wed, 18 Oct 2023) $
#$Revision: 287009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/42/7714236.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_7714236
loop_
_publ_author_name
'Kwon, Hee Chang'
'Lee, Da Hyun'
'Yoon, Minyoung'
'Nayab, Saira'
'Lee, Hyosun'
'Han, Ji Hoon'
_publ_section_title
;
 Novel Cu(II) Complexes as DNA-destabilizing Agents and Their DNA Nuclease
 Activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02615A
_journal_year                    2023
_chemical_formula_sum            'C14 H16 Cu N4 O7'
_chemical_formula_weight         415.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                74.02(3)
_cell_angle_beta                 89.47(3)
_cell_angle_gamma                69.01(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1870(14)
_cell_length_b                   8.2690(16)
_cell_length_c                   14.574(3)
_cell_measurement_reflns_used    13621
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.679
_cell_measurement_theta_min      0.350
_cell_volume                     773.5(3)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.742
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.610
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.742
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11409
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         33.652
_diffrn_reflns_theta_min         2.333
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       plate
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.700
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0405
_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/[σ²(Fo²)+(0.0776P)²+0.2567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6664
_reflns_number_total             7198
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02615a2.cif
_cod_data_source_block           a_a
_cod_original_cell_volume        773.6(3)
_cod_database_code               7714236
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.935
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.35847(2) 0.43579(2) 0.22241(2) 0.00659(5) Uani 1 1 d . U . . .
N01 N 0.74955(16) 0.32906(15) 0.26384(9) 0.01181(18) Uani 1 1 d . . . . .
N02 N 0.41500(15) 0.16323(14) 0.15421(9) 0.00929(16) Uani 1 1 d . . . . .
C011 C 0.17810(17) 0.71200(16) -0.02468(9) 0.00944(18) Uani 1 1 d . . . . .
N011 N 0.19725(14) 0.69987(12) 0.14883(7) 0.00627(14) Uani 1 1 d . U . . .
O011 O -0.03371(14) 0.76245(13) -0.02775(7) 0.01115(16) Uani 1 1 d . . . . .
C012 C 0.25892(17) 0.76909(15) 0.05207(9) 0.00881(17) Uani 1 1 d . . . . .
N012 N 0.27559(15) 0.52356(13) 0.33467(8) 0.00768(15) Uani 1 1 d . . . . .
C013 C -0.02359(16) 0.74357(15) 0.14109(9) 0.00860(17) Uani 1 1 d . . . . .
C014 C -0.08611(18) 0.67923(17) 0.06276(10) 0.01102(19) Uani 1 1 d . . . . .
C015 C 0.24703(18) 0.79477(15) 0.21274(9) 0.00846(17) Uani 1 1 d . U . . .
C016 C 0.24232(17) 0.69887(15) 0.31579(9) 0.00784(17) Uani 1 1 d . . . . .
H17 H 0.185(4) 0.906(4) 0.3732(19) 0.018(6) Uiso 1 1 d . . . . .
C017 C 0.21104(19) 0.78753(16) 0.38774(10) 0.01059(19) Uani 1 1 d . . . . .
H18 H 0.205(4) 0.732(3) 0.5324(18) 0.013(5) Uiso 1 1 d . . . . .
C018 C 0.21523(19) 0.68899(17) 0.48088(10) 0.01090(19) Uani 1 1 d . . . . .
C019 C 0.24439(17) 0.50322(16) 0.50299(9) 0.00868(17) Uani 1 1 d . . . . .
H20 H 0.231(4) 0.440(3) 0.6468(19) 0.016(6) Uiso 1 1 d . . . . .
C020 C 0.24385(19) 0.39468(18) 0.59725(10) 0.0118(2) Uani 1 1 d . . . . .
H21 H 0.271(4) 0.145(3) 0.6731(18) 0.010(5) Uiso 1 1 d . . . . .
C021 C 0.26881(19) 0.21622(17) 0.61391(10) 0.0122(2) Uani 1 1 d . . . . .
H22 H 0.308(4) 0.010(4) 0.545(2) 0.023(6) Uiso 1 1 d . . . . .
C022 C 0.29157(19) 0.13966(16) 0.53698(10) 0.0122(2) Uani 1 1 d . . . . .
H23 H 0.308(4) 0.194(4) 0.398(2) 0.020(6) Uiso 1 1 d . . . . .
C023 C 0.29429(18) 0.24024(15) 0.44478(10) 0.01020(18) Uani 1 1 d . . . . .
C024 C 0.27256(16) 0.42332(14) 0.42677(9) 0.00718(16) Uani 1 1 d . . . . .
O01A O 0.92855(17) 0.25476(19) 0.29195(11) 0.0245(3) Uani 1 1 d . . . . .
O02A O 0.34217(16) 0.13190(15) 0.23171(8) 0.01487(18) Uani 1 1 d . . . . .
H11A H 0.198(4) 0.774(3) -0.0842(19) 0.017(6) Uiso 1 1 d . . . . .
H12A H 0.397(4) 0.725(3) 0.0559(18) 0.011(5) Uiso 1 1 d . . . . .
H13A H -0.058(3) 0.686(3) 0.2016(15) 0.001(4) Uiso 1 1 d . . . . .
H14A H -0.227(4) 0.713(4) 0.054(2) 0.019(6) Uiso 1 1 d . . . . .
H15A H 0.163(3) 0.910(3) 0.2017(17) 0.009(5) Uiso 1 1 d . . . . .
O01B O 0.62887(15) 0.24571(13) 0.29363(8) 0.01282(16) Uani 1 1 d . . . . .
O02B O 0.49150(16) 0.05100(14) 0.11141(9) 0.01551(19) Uani 1 1 d . . . . .
H11B H 0.241(3) 0.588(3) -0.0167(15) 0.004(4) Uiso 1 1 d . . . . .
H12B H 0.217(4) 0.897(3) 0.0382(19) 0.014(5) Uiso 1 1 d . . . . .
H13B H -0.094(3) 0.885(3) 0.1243(16) 0.005(4) Uiso 1 1 d . . . . .
H14B H -0.015(4) 0.545(4) 0.083(2) 0.018(6) Uiso 1 1 d . . . . .
H15B H 0.371(4) 0.788(3) 0.2044(19) 0.015(6) Uiso 1 1 d . . . . .
O01C O 0.67466(16) 0.48689(14) 0.20832(8) 0.01379(17) Uani 1 1 d . . . . .
O02C O 0.41034(15) 0.32828(12) 0.11713(8) 0.01117(15) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0044 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0078 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3370 0.9703 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O02C Cu01 N012 170.62(4) . . ?
O02C Cu01 N011 100.34(5) . . ?
N012 Cu01 N011 82.72(5) . . ?
O02C Cu01 O01B 88.77(5) . . ?
N012 Cu01 O01B 93.32(5) . . ?
N011 Cu01 O01B 147.52(4) . . ?
O01A N01 O01C 122.82(13) . . ?
O01A N01 O01B 119.89(13) . . ?
O01C N01 O01B 117.27(11) . . ?
O02B N02 O02A 124.64(12) . . ?
O02B N02 O02C 118.54(12) . . ?
O02A N02 O02C 116.82(11) . . ?
O011 C011 C012 111.72(10) . . ?
O011 C011 H11A 103.9(16) . . ?
C012 C011 H11A 110.0(16) . . ?
O011 C011 H11B 110.8(13) . . ?
C012 C011 H11B 111.5(13) . . ?
H11A C011 H11B 109(2) . . ?
C015 N011 C013 109.27(9) . . ?
C015 N011 C012 107.39(9) . . ?
C013 N011 C012 109.42(10) . . ?
C015 N011 Cu01 100.76(7) . . ?
C013 N011 Cu01 113.13(8) . . ?
C012 N011 Cu01 116.22(8) . . ?
C011 O011 C014 109.79(10) . . ?
N011 C012 C011 112.37(9) . . ?
N011 C012 H12A 108.3(15) . . ?
C011 C012 H12A 109.2(15) . . ?
N011 C012 H12B 107.3(16) . . ?
C011 C012 H12B 112.7(15) . . ?
H12A C012 H12B 107(2) . . ?
C016 N012 C024 119.88(11) . . ?
C016 N012 Cu01 111.70(9) . . ?
C024 N012 Cu01 127.95(8) . . ?
N011 C013 C014 111.04(10) . . ?
N011 C013 H13A 108.3(12) . . ?
C014 C013 H13A 110.1(12) . . ?
N011 C013 H13B 107.3(12) . . ?
C014 C013 H13B 109.4(12) . . ?
H13A C013 H13B 110.7(17) . . ?
O011 C014 C013 110.75(10) . . ?
O011 C014 H14A 105.0(17) . . ?
C013 C014 H14A 112.1(17) . . ?
O011 C014 H14B 111.9(16) . . ?
C013 C014 H14B 105.4(16) . . ?
H14A C014 H14B 112(2) . . ?
N011 C015 C016 110.41(9) . . ?
N011 C015 H15A 113.9(15) . . ?
C016 C015 H15A 107.2(15) . . ?
N011 C015 H15B 106.6(17) . . ?
C016 C015 H15B 107.9(17) . . ?
H15A C015 H15B 111(2) . . ?
N012 C016 C017 122.59(12) . . ?
N012 C016 C015 115.18(11) . . ?
C017 C016 C015 122.20(10) . . ?
C018 C017 C016 118.70(11) . . ?
C018 C017 H17 120.2(18) . . ?
C016 C017 H17 121.0(18) . . ?
C017 C018 C019 120.10(11) . . ?
C017 C018 H18 125.0(16) . . ?
C019 C018 H18 114.9(16) . . ?
C018 C019 C024 118.13(11) . . ?
C018 C019 C020 123.08(12) . . ?
C024 C019 C020 118.79(11) . . ?
C021 C020 C019 120.40(12) . . ?
C021 C020 H20 118.7(17) . . ?
C019 C020 H20 120.8(17) . . ?
C020 C021 C022 120.21(13) . . ?
C020 C021 H21 121.7(15) . . ?
C022 C021 H21 118.1(15) . . ?
C023 C022 C021 121.03(11) . . ?
C023 C022 H22 115.8(17) . . ?
C021 C022 H22 123.2(17) . . ?
C022 C023 C024 119.40(12) . . ?
C022 C023 H23 121.1(19) . . ?
C024 C023 H23 119.5(19) . . ?
N012 C024 C023 119.34(11) . . ?
N012 C024 C019 120.52(10) . . ?
C023 C024 C019 120.13(11) . . ?
N01 O01B Cu01 101.40(8) . . ?
N02 O02C Cu01 104.75(9) . . ?
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
Cu01 O02C 1.9459(11) . ?
Cu01 N012 1.9708(12) . ?
Cu01 N011 2.0451(13) . ?
Cu01 O01B 2.0678(14) . ?
N01 O01A 1.2269(15) . ?
N01 O01C 1.2535(16) . ?
N01 O01B 1.2932(16) . ?
N02 O02B 1.2245(15) . ?
N02 O02A 1.2418(16) . ?
N02 O02C 1.3106(14) . ?
C011 O011 1.4246(16) . ?
C011 C012 1.5201(17) . ?
C011 H11A 0.92(3) . ?
C011 H11B 0.93(2) . ?
N011 C015 1.4904(15) . ?
N011 C013 1.4942(15) . ?
N011 C012 1.4960(17) . ?
O011 C014 1.4255(18) . ?
C012 H12A 0.92(2) . ?
C012 H12B 0.95(3) . ?
N012 C016 1.3295(15) . ?
N012 C024 1.3745(17) . ?
C013 C014 1.5177(18) . ?
C013 H13A 0.96(2) . ?
C013 H13B 1.05(2) . ?
C014 H14A 0.95(3) . ?
C014 H14B 1.00(3) . ?
C015 C016 1.4994(18) . ?
C015 H15A 0.90(2) . ?
C015 H15B 0.89(3) . ?
C016 C017 1.4101(18) . ?
C017 C018 1.372(2) . ?
C017 H17 0.89(3) . ?
C018 C019 1.4162(17) . ?
C018 H18 0.91(2) . ?
C019 C024 1.4197(17) . ?
C019 C020 1.4199(19) . ?
C020 C021 1.3721(19) . ?
C020 H20 0.89(3) . ?
C021 C022 1.413(2) . ?
C021 H21 0.90(2) . ?
C022 C023 1.376(2) . ?
C022 H22 1.01(3) . ?
C023 C024 1.4134(16) . ?
C023 H23 0.85(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C012 C011 O011 C014 -59.58(13) . . . . ?
C015 N011 C012 C011 -168.29(9) . . . . ?
C013 N011 C012 C011 -49.79(12) . . . . ?
Cu01 N011 C012 C011 79.85(10) . . . . ?
O011 C011 C012 N011 54.32(13) . . . . ?
C015 N011 C013 C014 169.40(10) . . . . ?
C012 N011 C013 C014 52.07(12) . . . . ?
Cu01 N011 C013 C014 -79.24(11) . . . . ?
C011 O011 C014 C013 62.20(12) . . . . ?
N011 C013 C014 O011 -59.36(13) . . . . ?
C013 N011 C015 C016 76.76(12) . . . . ?
C012 N011 C015 C016 -164.64(9) . . . . ?
Cu01 N011 C015 C016 -42.58(10) . . . . ?
C024 N012 C016 C017 2.57(17) . . . . ?
Cu01 N012 C016 C017 -170.18(9) . . . . ?
C024 N012 C016 C015 -179.34(10) . . . . ?
Cu01 N012 C016 C015 7.91(12) . . . . ?
N011 C015 C016 N012 25.44(14) . . . . ?
N011 C015 C016 C017 -156.46(11) . . . . ?
N012 C016 C017 C018 0.04(18) . . . . ?
C015 C016 C017 C018 -177.92(11) . . . . ?
C016 C017 C018 C019 -1.91(18) . . . . ?
C017 C018 C019 C024 1.19(17) . . . . ?
C017 C018 C019 C020 -177.88(12) . . . . ?
C018 C019 C020 C021 178.64(12) . . . . ?
C024 C019 C020 C021 -0.43(18) . . . . ?
C019 C020 C021 C022 -1.19(19) . . . . ?
C020 C021 C022 C023 1.66(19) . . . . ?
C021 C022 C023 C024 -0.44(19) . . . . ?
C016 N012 C024 C023 175.63(10) . . . . ?
Cu01 N012 C024 C023 -12.92(15) . . . . ?
C016 N012 C024 C019 -3.26(16) . . . . ?
Cu01 N012 C024 C019 168.19(8) . . . . ?
C022 C023 C024 N012 179.91(11) . . . . ?
C022 C023 C024 C019 -1.20(17) . . . . ?
C018 C019 C024 N012 1.39(16) . . . . ?
C020 C019 C024 N012 -179.49(10) . . . . ?
C018 C019 C024 C023 -177.49(11) . . . . ?
C020 C019 C024 C023 1.63(16) . . . . ?
O01A N01 O01B Cu01 -179.87(11) . . . . ?
O01C N01 O01B Cu01 1.87(13) . . . . ?
O02B N02 O02C Cu01 -162.73(10) . . . . ?
O02A N02 O02C Cu01 16.56(12) . . . . ?
