Chromophore appended DPA-based copper(II) complexes with a diimine motif towards DNA binding and fragmentation studies.
Mathur, Shobhit; Karumban, Kalai Selvan; Muley, Arabinda; Tuti, Nikhil; Shaji, Unnikrishnan Paruthiyezhath; Roy, Indrajit; Verma, Anushka; Kumawat, Manoj Kumar; Roy, Anindya; Maji, Somnath; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1163–1177; doi:10.1039/d3dt01864d

data_7714646
_publ_section_title
;
 Chromophore appended DPA-based copper(II) complexes with a diimine motif
 towards DNA binding and fragmentation studies.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1163
_journal_page_last               1177
_journal_paper_doi               10.1039/d3dt01864d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C37 H30 Cu N5, 2(Cl O4), C H2 Cl2, C Cl2'
_chemical_formula_sum            'C39 H34 Cl6 Cu N5 O8'
_chemical_formula_weight         976.95
_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             2023-10-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-20 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4847(4)
_cell_length_b                   13.8486(5)
_cell_length_c                   27.0798(10)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.15
_cell_measurement_theta_min      2.91
_cell_volume                     4263.9(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.042
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1062 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.8661.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00031(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         7504
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0587P)^2^+1.1204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4646
_reflns_number_total             7504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01864d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7714646--7714647.cif.'
_cod_database_code               7714646
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl7-O9 = Cl7-O10 = Cl7-O11 = Cl7-O12
 1.5 with sigma of 0.02
 Cl6-C38 \\sim Cl6A-C38
 with sigma of 0.02
 Cl1-O8 \\sim Cl1-O8A
 with sigma of 0.02
 Cl1-O5 \\sim Cl1-O5A
 with sigma of 0.02
 Cl5-C38 \\sim Cl5A-C38
 with sigma of 0.02
 Cl1-O6 \\sim Cl1-O6A
 with sigma of 0.02
 Cl1-O7 \\sim Cl1-O7A
 with sigma of 0.02
 O9-O11 \\sim O10-O12 \\sim O9-O12 \\sim O10-O11 \\sim O9-O10 \\sim O11-O12
 with sigma of 0.04
 Cl7-O9 \\sim Cl7-O10 \\sim Cl7-O11 \\sim Cl7-O12
 with sigma of 0.02
3. Rigid bond restraints
 Cl2, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, Cl7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, Cl7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl7, O10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl7, O9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl7, O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl7 \\sim O9 \\sim O10 \\sim O11 \\sim O12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl2 \\sim O1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O2 \\sim Cl7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O4 \\sim Cl7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl2 \\sim O3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl2 \\sim O11: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl7 \\sim O10: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl7 \\sim O9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl7 \\sim O12: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
5. Rigid body (RIGU) restrains
 Cl7, O9, O10, O11, O12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
 Sof(Cl5A)=Sof(Cl6A)=1-FVAR(2)
 Sof(Cl5)=Sof(Cl6)=FVAR(2)
 Sof(Cl7)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=1-FVAR(3)
 Sof(Cl2)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C11(H11A,H11B), C17(H17A,H17B), C39(H39A,H39B)
7.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C26(H26), C1(H1), C29(H29), C16(H16), C35(H35), C36(H36), C10(H10),
 C9(H9), C13(H13), C21(H21), C19(H19), C33(H33), C34(H34), C2(H2), C14(H14),
 C7(H7), C8(H8), C4(H4), C31(H31), C27(H27), C15(H15), C3(H3), C20(H20)
;
_shelx_res_checksum              3546
_olex2_submission_special_instructions 'No special instructions were received'