The core of the matter - arene substitution determines the coordination and catalytic behaviour of tris(1-phosphanyl-1'-ferrocenylene)arene gold(I) complexes.
Straube, Axel; Coburger, Peter; Michak, Marvin; Ringenberg, Mark R.; Hey-Hawkins, Evamarie; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16667–16682; doi:10.1039/d0dt02743j

data_7706312
_publ_section_title
;
 The core of the matter - arene substitution determines the coordination
 and catalytic behaviour of tris(1-phosphanyl-1'-ferrocenylene)arene
 gold(I) complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16667
_journal_page_last               16682
_journal_paper_doi               10.1039/d0dt02743j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C156.5 H127.5 Au3 Cl0 F3 Fe6 N6 O3 P6 S'
_chemical_formula_weight         3341.02
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-24 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                70.125(2)
_cell_angle_beta                 84.260(2)
_cell_angle_gamma                89.076(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4778(2)
_cell_length_b                   23.4172(6)
_cell_length_c                   27.2317(7)
_cell_measurement_reflns_used    17864
_cell_measurement_temperature    130
_cell_measurement_theta_max      28.0740
_cell_measurement_theta_min      2.3860
_cell_volume                     7444.1(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_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  0.0735
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            125800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.220
_diffrn_reflns_theta_min         2.251
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       plate
_exptl_crystal_F_000             3317
_exptl_crystal_size_max          0.4500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         5.010
_refine_diff_density_min         -3.427
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1744
_refine_ls_number_reflns         40508
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+43.1456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24904
_reflns_number_total             40508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02743j2.cif
_cod_data_source_block           P-1_sq
_cod_original_formula_sum        'C156.50 H127.50 Au3 Cl0 F3 Fe6 N6 O3 P6 S'
_cod_database_code               7706312
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              90925
_shelx_fab_checksum              88757