Mitigating UVA light induced reactivity of 6-thioguanine through formation of a Ru(ii) half-sandwich complex
Mitra, Raja; Samuelson, Ashoka G.; RSC Adv. 4 (2014) 24304–; doi:10.1039/C4RA02960G

data_7235669
_publ_section_title
;
 Mitigating UVA light induced reactivity of 6-thioguanine through
 formation of a Ru(ii) half-sandwich complex
;
_journal_issue                   46
_journal_name_full               'RSC Adv.'
_journal_page_first              24304
_journal_paper_doi               10.1039/C4RA02960G
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C15 H19 Cl N5 Ru S, C3 H7 N O, Cl'
_chemical_formula_sum            'C18 H26 Cl2 N6 O Ru S'
_chemical_formula_weight         546.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.138(5)
_cell_angle_beta                 73.503(5)
_cell_angle_gamma                68.533(5)
_cell_formula_units_Z            4
_cell_length_a                   12.222(5)
_cell_length_b                   13.369(5)
_cell_length_c                   17.069(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2373.4(15)
_computing_cell_refinement       'Bruker KAPPA APEX'
_computing_data_collection       'Bruker KAPPA APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3 (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detecter'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63855
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         14297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+1.0983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                9098
_reflns_number_total             14297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02960g2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235669