A Highly Stable, Au/Ru Heterobimetallic Photoredox Catalyst with a [2.2]Paracyclophane Backbone
Knoll, Daniel M.; Zippel, Christoph; HASSAN, ZAHID; Nieger, Martin; Weis, Patrick; Kappes, Manfred; Bräse, Stefan; Dalton Transactions  (2019) –; doi:10.1039/C9DT04366G

data_7701959
_publ_section_title
;
 A Highly Stable, Au/Ru Heterobimetallic Photoredox Catalyst with a
 [2.2]Paracyclophane Backbone
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT04366G
_journal_year                    2019
_chemical_formula_moiety         'C39 H32 Au Cl N P, 0.5(C6 H12)'
_chemical_formula_sum            'C42 H38 Au Cl N P'
_chemical_formula_weight         820.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                114.068(1)
_cell_angle_beta                 104.088(1)
_cell_angle_gamma                97.102(1)
_cell_formula_units_Z            2
_cell_length_a                   9.9785(4)
_cell_length_b                   13.0028(5)
_cell_length_c                   15.0193(5)
_cell_measurement_reflns_used    9145
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.2
_cell_measurement_theta_min      3.8
_cell_volume                     1670.23(11)
_computing_cell_refinement       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2016)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker D8 VENTURE with PhotonII CPAD detector'
_diffrn_measurement_method       'rotation in \f and \w, 1\%, shutterless'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29481
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.387
_diffrn_reflns_theta_min         3.407
_diffrn_source                   'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    9.698
_exptl_absorpt_correction_T_max  0.6622
_exptl_absorpt_correction_T_min  0.4409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       blocks
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.398
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0384P)^2^+1.9593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6445
_reflns_number_total             6556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04366g2.cif
_cod_data_source_block           sb1259_sq
_cod_database_code               7701959
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.306
_shelx_estimated_absorpt_t_max   0.698
_shelx_res_checksum              85941
_shelx_fab_checksum              85507