Investigating the DNA binding properties of two new Ru<sup>II</sup>(dppz) complexes incorporating the facially coordinated ligands tris(pyridin-2-yl)methylamine and di(pyridin-2-yl)methylamine.
Andrews, Thomas S.; Robertson, Craig; Meijer, Anthony J. H. M.; Thomas, Jim A.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14587–14596; doi:10.1039/d5dt01159k

data_7719580
_publ_section_title
;
 Investigating the DNA binding properties of two new Ru<sup>II</sup>(dppz)
 complexes incorporating the facially coordinated ligands
 tris(pyridin-2-yl)methylamine and di(pyridin-2-yl)methylamine.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14587
_journal_page_last               14596
_journal_paper_doi               10.1039/d5dt01159k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C39 H29 N9 Ru, 2(F6 P), 1[C4H10O]'
_chemical_formula_sum            'C43 H39 F12 N9 O P2 Ru'
_chemical_formula_weight         1088.84
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-05 deposited with the CCDC.	2025-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.982(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.6903(14)
_cell_length_b                   15.0788(7)
_cell_length_c                   17.6527(8)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.58
_cell_measurement_theta_min      5.01
_cell_volume                     8689.8(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.712
_diffrn_reflns_theta_max         66.712
_diffrn_reflns_theta_min         2.707
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.510
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1013 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.7068.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7688
_refine_ls_number_restraints     643
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0318P)^2^+38.7636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7141
_reflns_number_total             7688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01159k2.cif
_cod_data_source_block           iaj642k
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7719580
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 N48(H48A,H48B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17),
 C18(H18), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39),
 C42(H42), C43(H43), C44(H44), C45(H45)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              4291
_shelx_hkl_checksum              87938
_shelx_fab_checksum              31034
_olex2_exptl_crystal_mounting_method
'mounted on a MiTeGen micromount in fomblin oil'
_olex2_submission_special_instructions 'No special instructions were received'