π-Stacking attraction vs. electrostatic repulsion: competing supramolecular interactions in a tpphz-bridged Ru(ii)/Au(iii) complex.
Sorsche, Dieter; Schaub, Markus; Heinemann, Frank W.; Habermehl, Johannes; Kuhri, Susanne; Guldi, Dirk; Guthmuller, Julien; Rau, Sven; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12846–12853; doi:10.1039/c6dt01643j

data_7040025
_publ_section_title
;
 \p-Stacking attraction vs. electrostatic repulsion: competing
 supramolecular interactions in a tpphz-bridged Ru(ii)/Au(iii) complex.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12846
_journal_page_last               12853
_journal_paper_doi               10.1039/c6dt01643j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C60 H60 Au Cl2 N10 Ru, C4 H10 O, 1.5(Au Cl2), 1.5(Au Cl4)'
_chemical_formula_sum            'C64 H70 Au4 Cl11 N10 O Ru'
_chemical_formula_weight         2274.19
_chemical_name_common            '[RuAu]_B'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-10 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                78.519(2)
_cell_angle_beta                 78.669(2)
_cell_angle_gamma                68.620(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2792(14)
_cell_length_b                   15.2758(19)
_cell_length_c                   23.259(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.36
_cell_volume                     3623.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56329
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'ImuS micro-focus tube'
_exptl_absorpt_coefficient_mu    8.728
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2158
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.958
_refine_diff_density_min         -2.342
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         15930
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+69.2277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                12441
_reflns_number_total             15930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01643j2.cif
_cod_data_source_block           ds1101
_cod_depositor_comments
'Adding full bibliography for 7040024--7040025.cif.'
_cod_original_cell_volume        3623.1(8)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               7040025