Triple the fun: Tris(ferrocenyl)arene-based gold(I) complexes for redox-switchable catalysis
Straube, Axel A.; Coburger, Peter; Duetsch, Luis; Hey-Hawkins, Evamarie; Chemical Science  (2020) –; doi:10.1039/D0SC03604H

data_1558738
_publ_section_title
;
 Triple the fun: Tris(ferrocenyl)arene-based gold(I) complexes for
 redox-switchable catalysis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03604H
_journal_year                    2020
_chemical_formula_moiety
;
C144 H114 Au6 Cl6 Fe6 P6 6+,6(C16 Al F36 O4 1-),3.5(C2 H4 Cl2)
;
_chemical_formula_sum            'C247 H128 Al6 Au6 Cl13 F216 Fe6 O24 P6'
_chemical_formula_weight         9908.94
_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-2018/3
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                103.677(2)
_cell_angle_beta                 96.218(2)
_cell_angle_gamma                108.488(2)
_cell_formula_units_Z            2
_cell_length_a                   19.4400(3)
_cell_length_b                   25.6696(5)
_cell_length_c                   35.2564(7)
_cell_measurement_reflns_used    12113
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      23.5000
_cell_measurement_theta_min      2.1100
_cell_volume                     15888.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.5.3
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2018-2
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.1554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            108958
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.093
_diffrn_reflns_theta_min         2.007
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_description       needle
_exptl_crystal_F_000             9530
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.555
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3801
_refine_ls_number_reflns         61811
_refine_ls_number_restraints     2609
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.0912
_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^)+(0.1277P)^2^+19.5360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31095
_reflns_number_total             61811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03604h2.cif
_cod_data_source_block           x3243sqfin
_cod_database_code               1558738
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              40487
_shelx_fab_checksum              50000