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_7704643
_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            'C16 H26 Cl2 Cu N6 O8'
_chemical_formula_weight         564.87
_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-2013
_audit_update_record
;
2019-09-17 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.830(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.562(3)
_cell_length_b                   14.067(4)
_cell_length_c                   13.652(4)
_cell_measurement_reflns_used    3897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      3.258
_cell_volume                     2219.3(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker,Kappa
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25910
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.258
_exptl_absorpt_coefficient_mu    1.282
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       cube
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.340
_refine_diff_density_max         2.092
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3897
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1310P)^2^+3.1208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3333
_reflns_number_total             3897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00928h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7704643--7704644.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704643
_shelx_estimated_absorpt_t_min   0.596
_shelx_estimated_absorpt_t_max   0.670
_shelxl_version_number           2013-4
_shelx_res_checksum              16446