Octahedral copper(ii)-diimine complexes of triethylenetetramine: effect of stereochemical fluxionality and ligand hydrophobicity on Cu<sup>II</sup>/Cu<sup>I</sup> redox, DNA binding and cleavage, cytotoxicity and apoptosis-inducing ability.
Sharma, Mitu; Ganeshpandian, Mani; Majumder, Munmi; Tamilarasan, Ajaykamal; Sharma, Mukesh; Mukhopadhyay, Rupak; Islam, Nashreen S.; Palaniandavar, Mallayan; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8282–8297; doi:10.1039/d0dt00928h

data_7704644
_publ_section_title
;
 Octahedral copper(ii)-diimine complexes of triethylenetetramine: effect
 of stereochemical fluxionality and ligand hydrophobicity on
 Cu<sup>II</sup>/Cu<sup>I</sup> redox, DNA binding and cleavage,
 cytotoxicity and apoptosis-inducing ability.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8282
_journal_page_last               8297
_journal_paper_doi               10.1039/d0dt00928h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C18 H26 Cl2 Cu N6 O8'
_chemical_formula_weight         588.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-17 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.685(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.822(2)
_cell_length_b                   13.985(3)
_cell_length_c                   13.983(3)
_cell_measurement_reflns_used    6184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.140
_cell_measurement_theta_min      3.259
_cell_volume                     2307.0(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.1207
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30293
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.140
_diffrn_reflns_theta_min         3.259
_exptl_absorpt_coefficient_mu    1.237
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       needle
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0346P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3475
_reflns_number_total             6184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00928h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7704643--7704644.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704644
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.918
_shelx_res_checksum              57436