Water soluble ionic Co(II), Cu(II) and Zn(II) diimine-glycinate complexes targeted to tRNA: structural description, <i>in vitro</i> comparative binding, cleavage and cytotoxic studies towards chemoresistant prostate cancer cells.
Zehra, Siffeen; Gómez-Ruiz, Santiago; Siddique, Hifzur R.; Tabassum, Sartaj; Arjmand, Farukh; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16830–16848; doi:10.1039/d0dt02657c

data_7705921
_publ_section_title
;
 Water soluble ionic Co(II), Cu(II) and Zn(II) diimine-glycinate complexes
 targeted to tRNA: structural description, <i>in vitro</i> comparative
 binding, cleavage and cytotoxic studies towards chemoresistant prostate
 cancer cells.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16830
_journal_page_last               16848
_journal_paper_doi               10.1039/d0dt02657c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30 H30 Cu N4 O13'
_chemical_formula_weight         718.12
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                110.138(2)
_cell_angle_beta                 100.826(3)
_cell_angle_gamma                91.382(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1549(6)
_cell_length_b                   13.9178(9)
_cell_length_c                   16.9211(12)
_cell_measurement_reflns_used    6444
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.62
_cell_volume                     1546.6(2)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_min         2.373
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5379
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0706 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.9433.
The \l/2 correction factor is 0.00150. 
In addition, two disordered water molecules were removed using 
the program SQUEEZED implemented in Platon
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0594P)^2^+2.8972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4776
_reflns_number_total             6347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02657c2.cif
_cod_data_source_block           shelx
_cod_database_code               7705921
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details
;
Squeezed: A.L. Spek, Acta Cryst C 2015, 71, 9-18
;
_shelx_res_checksum              54957