On the nature of recurrent Au···π motifs in tris(2,2’-bipyridine)M(II) (M = Fe, Co and Ni) dicyanoaurate(I) salts: X-ray analysis and theoretical rationalization
Priola, Emanuele; Giordana, Alessia; Mazzeo, Paolo Pio; Mahmoudi, Ghodrat; Gomila, Rosa Maria; Zubkov, Fedor Ivanovich; Pokazeev, Kuzma M.; Valchuk, karine S.; Bacchi, Alessia; Zangrando, Ennio; Frontera, Antonio; Dalton Transactions  (2021) –; doi:10.1039/D1DT02632A

data_7708383
_publ_section_title
;
 On the nature of recurrent Au&#x00B7;&#x00B7;&#x00B7;\p motifs in
 tris(2,2&#x2019;-bipyridine)M(II) (M = Fe, Co and Ni) dicyanoaurate(I)
 salts: X-ray analysis and theoretical rationalization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02632A
_journal_year                    2021
_chemical_formula_moiety         '2(C30 H24 Fe N6), 3(C2 Au N2), Cl, 11(O)'
_chemical_formula_sum            'C66 H48 Au3 Cl Fe2 N18 O11'
_chemical_formula_weight         2007.27
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-06 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   16.6981(5)
_cell_length_b                   16.6981(5)
_cell_length_c                   22.3503(8)
_cell_measurement_reflns_used    2570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      3.66
_cell_volume                     5396.9(3)
_computing_cell_refinement
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_data_collection
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_data_reduction
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_publication_material  'Wingx 2018.3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8448
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.180
_diffrn_reflns_theta_min         3.356
_exptl_absorpt_coefficient_mu    6.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.28 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       prism
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.250
_refine_diff_density_max         2.138
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2330
_reflns_number_total             3801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02632a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        5396.9(4)
_cod_database_code               7708383
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.120
_shelx_estimated_absorpt_t_max   0.289
_shelx_res_checksum              13306
_shelx_hkl_checksum              23412