Synthesis, characterization, interactions with the DNA duplex dodecamer d(5΄-CGCGAATTCGCG-3΄)2 and cytotoxicity of binuclear η6-arene-Ru(II) complexes.
Georgakopoulou, Christina; Thomos, Dimitrios; Tsolis, Theodoros; Ypsilantis, Konstantinos; Plakatouras, John C.; Kordias, Dimitris; Magklara, Angeliki; Kouderis, Constantine; Kalampounias, Angelos G.; Garoufis, Achilleas; Dalton Transactions  (2022) –; doi:10.1039/D2DT02304K

data_7711056
_publ_section_title
;
 Synthesis, characterization, interactions with the DNA duplex dodecamer
 d(5&#x0384;-CGCGAATTCGCG-3&#x0384;)2 and cytotoxicity of binuclear
 \h6-arene-Ru(II) complexes.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02304K
_journal_year                    2022
_chemical_formula_sum            'C27 H26 F12 N3 P2 Ru'
_chemical_formula_weight         783.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_equiv_pos_as_xyz       'x, y, z'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-16 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.147(2)
_cell_angle_beta                 97.737(2)
_cell_angle_gamma                96.195(2)
_cell_formula_units_Z            4
_cell_length_a                   13.1201(5)
_cell_length_b                   13.8478(5)
_cell_length_c                   19.2251(7)
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.8176
_cell_measurement_theta_min      2.4757
_cell_volume                     3436.1(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest ECO with PHOTON II detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1329
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            193431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.539
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.745200
_exptl_absorpt_correction_T_min  0.643200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       plate
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         12090
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.143
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7613
_reflns_number_total             12090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02304k2.cif
_cod_data_source_block           ag05_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7711056
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              36149
_shelx_hkl_checksum              1365
_shelx_fab_checksum              52870