Turning intercalators into groove binders: synthesis, photophysics and DNA binding properties of tetracationic mononuclear ruthenium(ii)-based chromophore-quencher complexes.
Derrat, Hanan S.; Robertson, Craig C.; Meijer, Anthony J. H. M.; Thomas, Jim A.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12300–12307; doi:10.1039/c8dt02633e

data_7047245
_publ_section_title
;
 Turning intercalators into groove binders: synthesis, photophysics and
 DNA binding properties of tetracationic mononuclear ruthenium(ii)-based
 chromophore-quencher complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12300
_journal_page_last               12307
_journal_paper_doi               10.1039/c8dt02633e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C46 H32 N10 Ru, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C50 H38 F24 N12 P4 Ru'
_chemical_formula_weight         1487.87
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-25 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.137(5)
_cell_angle_beta                 91.946(8)
_cell_angle_gamma                94.953(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2791(10)
_cell_length_b                   17.797(3)
_cell_length_c                   19.674(3)
_cell_measurement_reflns_used    1121
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.90
_cell_measurement_theta_min      1.98
_cell_volume                     2881.5(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1822
_diffrn_reflns_av_unetI/netI     0.2483
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23306
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         2.945
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.9508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      x
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.864
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         7163
_refine_ls_number_restraints     840
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.2940
_refine_ls_R_factor_gt           0.1518
_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^)+(0.0002P)^2^+113.5778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.3455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3255
_reflns_number_total             7163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02633e2.cif
_cod_data_source_block           0087p-1
_cod_depositor_comments          'Adding full bibliography for 7047245.cif.'
_cod_original_cell_volume        2881.4(7)
_cod_database_code               7047245
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.951
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.065) H2(0.068) H3(0.084) H4(0.091) H7(0.05) H8(0.056)
 H9(0.053) H10(0.048) H11(0.072) H12(0.071) H13(0.08) H14(0.064) H17(0.071)
 H18(0.087) H19(0.065) H20(0.058) H21(0.044) H22(0.06) H23(0.047) H28(0.049)
 H29(0.071) H30(0.071) H31A(0.081) H31B(0.081) H32A(0.072) H32B(0.072)
 H33(0.055) H34(0.077) H35(0.051) H40(0.053) H41(0.057) H42(0.052) H2SA(0.217)
 H2SB(0.217) H2SC(0.217) H4SA(0.242) H4SB(0.242) H4SC(0.242)
 Fixed X: H1(1.0153) H2(0.998908) H3(1.075586) H4(1.204524) H7(1.282796)
 H8(1.359001) H9(1.371807) H10(1.270582) H11(1.502412) H12(1.721246)
 H13(1.724532) H14(1.497795) H17(1.278162) H18(1.030096) H19(0.812584)
 H20(0.866912) H21(0.831275) H22(0.594334) H23(0.571578) H28(0.37196)
 H29(0.154937) H30(0.165566) H31A(0.473749) H31B(0.30436) H32A(0.434115)
 H32B(0.521767) H33(0.777371) H34(1.016026) H35(1.028968) H40(1.23364)
 H41(1.460014) H42(1.446473) H2SA(0.839577) H2SB(0.690414) H2SC(0.659348)
 H4SA(0.663797) H4SB(0.657399) H4SC(0.828294)
 Fixed Y: H1(0.818034) H2(0.936305) H3(0.959622) H4(0.866776) H7(0.767169)
 H8(0.655644) H9(0.549622) H10(0.552976) H11(0.741851) H12(0.817171)
 H13(0.832919) H14(0.788883) H17(0.730956) H18(0.694903) H19(0.66265)
 H20(0.644026) H21(0.670552) H22(0.597965) H23(0.475551) H28(0.310374)
 H29(0.218334) H30(0.10174) H31A(0.022797) H31B(0.023309) H32A(0.079345)
 H32B(0.005117) H33(0.039293) H34(0.116054) H35(0.229377) H40(0.379026)
 H41(0.469723) H42(0.580748) H2SA(0.49544) H2SB(0.432223) H2SC(0.519807)
 H4SA(0.918937) H4SB(0.846341) H4SC(0.884411)
 Fixed Z: H1(0.248805) H2(0.210841) H3(0.100344) H4(0.039981) H7(-0.021128)
 H8(-0.074839) H9(-0.010492) H10(0.099782) H11(0.17105) H12(0.227289)
 H13(0.346678) H14(0.40035) H17(0.449299) H18(0.490943) H19(0.413848)
 H20(0.296715) H21(0.119446) H22(0.111265) H23(0.148579) H28(0.192358)
 H29(0.181022) H30(0.228825) H31A(0.258429) H31B(0.295584) H32A(0.39485)
 H32B(0.373453) H33(0.419107) H34(0.423691) H35(0.368607) H40(0.321223)
 H41(0.320754) H42(0.2672) H2SA(0.534282) H2SB(0.521681) H2SC(0.523327) H4SA(-
 0.005367) H4SB(-0.057437) H4SC(-0.026553)
;
_shelx_res_checksum              925
_olex2_submission_special_instructions 'No special instructions were received'