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_7040024
_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
'2(C60 H60 Au Cl2 N10 Ru), F6 P, 2(C5 H12 O), 3(Au Cl4), 2(Au Cl'
_chemical_formula_sum            'C67 H75 Au3.5 Cl10 F3 N11 O P0.5 Ru'
_chemical_formula_weight         2267.81
_chemical_name_common            '[RuAu] (A)'
_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
_audit_creation_date             2016-02-10T21:23:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-02-10 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                78.063(2)
_cell_angle_beta                 79.898(2)
_cell_angle_gamma                67.501(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7043(3)
_cell_length_b                   15.0514(4)
_cell_length_c                   24.0777(4)
_cell_measurement_reflns_used    17188
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.2423
_cell_measurement_theta_min      2.8143
_cell_volume                     3812.28(17)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.3385
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.020344
_diffrn_orient_matrix_UB_12      0.0400774
_diffrn_orient_matrix_UB_13      -0.0061597
_diffrn_orient_matrix_UB_21      -0.0624553
_diffrn_orient_matrix_UB_22      0.0324798
_diffrn_orient_matrix_UB_23      -0.0015009
_diffrn_orient_matrix_UB_31      -0.0061171
_diffrn_orient_matrix_UB_32      0.0018744
_diffrn_orient_matrix_UB_33      0.0296109
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43402
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.424
_exptl_absorpt_coefficient_mu    7.323
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.81101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2174
_exptl_crystal_size_max          0.1525
_exptl_crystal_size_mid          0.0947
_exptl_crystal_size_min          0.0753
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         15558
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+11.1441P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                12551
_reflns_number_total             15558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01643j2.cif
_cod_data_source_block           RuAu_B
_cod_depositor_comments
'Adding full bibliography for 7040024--7040025.cif.'
_cod_original_formula_sum        'C67 H75 Au3.50 Cl10 F3 N11 O P0.50 Ru'
_cod_database_code               7040024