Re-pairing DNA: binding of a ruthenium phi complex to a double mismatch.
Prieto Otoya, Tayler D.; McQuaid, Kane T.; Paterson, Neil G.; Cardin, David J.; Kellett, Andrew; Cardin, Christine J.; Chemical science 15 (2024) 9096–9103; doi:10.1039/d4sc01448k

data_1571648
_publ_section_title
;
 Re-pairing DNA: binding of a ruthenium phi complex to a double mismatch.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9096
_journal_page_last               9103
_journal_paper_doi               10.1039/d4sc01448k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '0.2(C38 H26 N6 Ru), 0.4(F6 P), 0.2(C2 H3 N)'
_chemical_formula_sum            'C38 H26 F0.05 N6 P0.05 Ru'
_chemical_formula_weight         670.21
_chemical_name_common            '[Ru(phen)2phi](PF6)2'
_chemical_name_systematic
'bis(1,10-phenanthroline)-(phenanthrenediamine)-ruthenium hexafluorophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2g1mw1
_audit_creation_date             2023-03-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-26 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.0083(4)
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   15.17387(7)
_cell_length_b                   18.69703(8)
_cell_length_c                   16.12642(7)
_cell_measurement_reflns_used    142606
_cell_measurement_temperature    294.7(7)
_cell_measurement_theta_max      75.7210
_cell_measurement_theta_min      3.6000
_cell_volume                     4530.55(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -84.00  -9.00   0.50    3.00    --  -47.90 120.00 104.00  150
  2  \w   -121.00 -53.00   0.50    3.00    --  -47.90-155.00-136.00  136
  3  \w     75.00 121.00   0.50    3.00    --   47.90 155.00 -99.00   92
  4  \w     31.00  94.00   0.50    3.00    --   47.90-120.00  19.00  126
  5  \w     50.00 116.00   0.50    3.00    --   47.90-155.00-136.00  132
  6  \w    -84.00 -15.00   0.50    3.00    --  -88.50 120.00 104.00  138
  7  \w   -160.00 -77.00   0.50    3.00    --  -88.50-120.00  19.00  166
  8  \w   -106.00 -28.00   0.50    3.00    --  -88.50 155.00 -99.00  156
  9  \w   -145.00 -53.00   0.50    3.00    --  -88.50-155.00-136.00  184
 10  \w     98.00 178.00   0.50    3.00    --  106.91 120.00 104.00  160
 11  \w     50.00 133.00   0.50    3.00    --  106.91-155.00-136.00  166
 12  \w     34.00 109.00   0.50    3.00    --  106.91-120.00  19.00  150
 13  \w     75.00 162.00   0.50    3.00    --  106.91 155.00 -99.00  174
 14  \w   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00-150.00  194
 15  \w   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 -60.00  194
 16  \w   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 -90.00  194
 17  \w   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00-180.00  194
 18  \w   -121.00 -33.00   0.50    3.00    --  -47.90 -38.00 150.00  176
 19  \w   -121.00 -31.00   0.50    3.00    --  -47.90 -60.00 -20.81  180
 20  \w   -121.00 -33.00   0.50    3.00    --  -47.90 -43.00  19.59  176
 21  \w   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00   0.00  194
 22  \w   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 120.00  194
 23  \w   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00  60.00  194
 24  \w   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00  90.00  194
 25  \w   -106.00 -28.00   0.50    3.00    --  -47.90 155.00 -99.00  156
 26  \w   -121.00 -33.00   0.50    3.00    --  -47.90 -38.00-120.00  176
 27  \w   -121.00 -33.00   0.50    3.00    --  -47.90 -38.00  60.00  176
 28  \w     33.00 122.00   0.50    3.00    --   47.90  38.00-120.00  178
 29  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00-158.83  190
 30  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00  76.23  190
 31  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00-142.08  190
 32  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00-120.00  190
 33  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00-150.00  190
 34  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00 -41.70  190
 35  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00   7.90  190
 36  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00 -96.54  190
 37  \w   -160.00 -67.00   0.50    3.00    --  -88.50 -72.00  26.47  186
 38  \w   -160.00 -67.00   0.50    3.00    --  -88.50 -70.00  89.35  186
 39  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00 -85.21  190
 40  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00 154.61  190
 41  \w   -160.00 -67.00   0.50    3.00    --  -88.50 -72.00-172.88  186
 42  \w   -160.00 -66.00   0.50    3.00    --  -88.50 -73.00 -78.80  188
 43  \w   -160.00 -67.00   0.50    3.00    --  -88.50 -70.00  58.04  186
 44  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00 -23.09  190
 45  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00  90.00  190
 46  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00  37.75  190
 47  \w   -160.00 -66.00   0.50    3.00    --  -88.50 -74.00 -54.78  188
 48  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00-180.00  190
 49  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00   0.00  190
 50  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00  60.00  190
 51  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00 -60.00  190
 52  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00 143.62  190
 53  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00 131.22  190
 54  \w   -160.00 -66.00   0.50    3.00    --  -88.50 -74.00  48.12  188
 55  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00 171.80  190
 56  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00 120.00  190
 57  \w   -160.00 -67.00   0.50    3.00    --  -88.50 -72.00-113.34  186
 58  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -75.00  -8.63  190
 59  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -77.00 -30.00  190
 60  \w   -160.00 -65.00   0.50    3.00    --  -88.50 -76.00  17.22  190
 61  \w   -160.00 -66.00   0.50    3.00    --  -88.50 -73.00-137.78  188
 62  \w   -160.00 -67.00   0.50    3.00    --  -88.50 -70.00  99.06  186
 63  \w     34.00 105.00   0.50    3.00    --  106.91 -77.00 -30.00  142
 64  \w     34.00 106.00   0.50    3.00    --  106.91 -94.00-120.00  144
 65  \w     34.00 105.00   0.50    3.00    --  106.91 -77.00  30.00  142
 66  \w     34.00 112.00   0.50    3.00    --  106.91-125.00 120.00  156
 67  \w     34.00  71.00   0.50    3.00    --  106.91 -61.00  90.00   74
 68  \w     34.00 106.00   0.50    3.00    --  106.91 -94.00-180.00  144
 69  \w     34.00 105.00   0.50    3.00    --  106.91 -77.00-150.00  142
 70  \w     34.00 112.00   0.50    3.00    --  106.91-125.00 -30.00  156
 71  \w     34.00 106.00   0.50    3.00    --  106.91 -94.00 120.00  144
 72  \w     34.00 106.00   0.50    3.00    --  106.91 -94.00  30.00  144
 73  \w     46.00 127.00   0.50    3.00    --  106.91-146.00  47.82  162
 74  \w     34.00  71.00   0.50    3.00    --  106.91 -61.00 -90.00   74
 75  \w     34.00 106.00   0.50    3.00    --  106.91 -94.00-150.00  144
 76  \w     34.00  71.00   0.50    3.00    --  106.91 -61.00-120.00   74
 77  \w   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 -30.00  194
 78  \w   -121.00 -32.00   0.50    3.00    --  -47.90 -57.00  30.00  178
 79  \w   -121.00 -33.00   0.50    3.00    --  -47.90 -38.00 -60.00  176
 80  \w   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00  30.00  194
 81  \w   -121.00 -27.00   0.50    3.00    --  -47.90 -70.00 -13.34  188
 82  \w   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00 150.00  194
 83  \w   -121.00 -24.00   0.50    3.00    --  -47.90 -77.00-120.00  194
 84  \w     24.00 121.00   0.50    3.00    --   47.90  77.00   0.00  194
 85  \w     32.00 121.00   0.50    3.00    --   47.90  57.00 120.00  178
 86  \w     32.00 121.00   0.50    3.00    --   47.90  57.00-120.00  178
 87  \w     32.00 121.00   0.50    3.00    --   47.90  57.00-180.00  178
 88  \w     33.00 123.00   0.50    3.00    --   47.90  19.00  90.00  180
 89  \w     33.00 123.00   0.50    3.00    --   47.90  19.00 -90.00  180
 90  \w     33.00 123.00   0.50    3.00    --   47.90  19.00   0.00  180
 91  \w     32.00 121.00   0.50    3.00    --   47.90  57.00 -60.00  178
 92  \w     32.00 121.00   0.50    3.00    --   47.90  57.00 150.00  178
 93  \w     32.00 121.00   0.50    3.00    --   47.90  57.00  60.00  178
 94  \w     32.00 121.00   0.50    3.00    --   47.90  57.00  90.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0315316000
_diffrn_orient_matrix_UB_12      -0.0370719000
_diffrn_orient_matrix_UB_13      0.0759560000
_diffrn_orient_matrix_UB_21      0.0312945000
_diffrn_orient_matrix_UB_22      -0.0726206000
_diffrn_orient_matrix_UB_23      -0.0303887000
_diffrn_orient_matrix_UB_31      0.0923888000
_diffrn_orient_matrix_UB_32      0.0120040000
_diffrn_orient_matrix_UB_33      0.0511212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            250622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.272
_diffrn_reflns_theta_min         3.640
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    4.913
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             6824
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.1989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8354
_reflns_number_total             9242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01448k2.cif
_cod_data_source_block           exp_tayler_auto
_cod_depositor_comments          'Adding full bibliography for 1571648.cif.'
_cod_database_code               1571648
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'Clear plate'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00S(H00S), C00V(H00V), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C014(H014), C015(H015), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J), C01M(H01M)
2.b Idealised Me refined as rotating group:
 C01O(H01D,H01I,H01K)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              13818
_shelx_fab_checksum              16566
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.952
_oxdiff_exptl_absorpt_empirical_full_min 0.337