Stepwise synthesis, characterization, DNA binding properties and cytotoxicity of diruthenium oligopyridine compounds conjugated with peptides.
Ypsilantis, Konstantinos; Plakatouras, John C.; Manos, Manolis J.; Kourtellaris, Andreas; Markopoulos, Georgios; Kolettas, Evangelos; Garoufis, Achilleas; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3549–3567; doi:10.1039/c7dt04639a

data_7045429
_publ_section_title
;
 Stepwise synthesis, characterization, DNA binding properties and
 cytotoxicity of diruthenium oligopyridine compounds conjugated with
 peptides.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3549
_journal_page_last               3567
_journal_paper_doi               10.1039/c7dt04639a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C55 H36 F24 N12 O2 P4 Ru2'
_chemical_formula_weight         1678.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2017-12-04 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   17.0533(5)
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_cell_measurement_theta_max      24.019
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(3)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         25.000
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.8
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.891
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6201
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0412P)^2^+49.3932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5518
_reflns_number_total             6201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04639a2.cif
_cod_data_source_block           ru1g_sq
_cod_depositor_comments
'Adding full bibliography for 7045428--7045430.cif.'
_cod_database_code               7045429
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              27916
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