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_1558730
_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_sum            'C39 H33 Br3 Fe3'
_chemical_formula_weight         908.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.420(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6190(5)
_cell_length_b                   14.0809(5)
_cell_length_c                   14.7566(6)
_cell_measurement_reflns_used    5298
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.0770
_cell_measurement_theta_min      2.7860
_cell_volume                     3210.4(2)
_computing_cell_refinement
; 
'Tue May 10 15:36:30 2016' 
;
_computing_data_collection
; 
'Tue May 10 15:36:30 2016' 
;
_computing_data_reduction
; 
'Tue May 10 15:36:30 2016' 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16679
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.289
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Tue May 10 15:36:30 2016' 
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+8.3700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6163
_reflns_number_total             7967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03604h2.cif
_cod_data_source_block           Mes(FcBr)3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558730
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15638