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_7708385
_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 Ni N6), 3(C2 Au N2), 12(H2 O), (O H)'
_chemical_formula_sum            'C66 H73 Au3 N18 Ni2 O13'
_chemical_formula_weight         2034.74
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-06 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                   16.4529(6)
_cell_length_b                   16.4529(6)
_cell_length_c                   22.4374(14)
_cell_measurement_reflns_used    6533
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.02
_cell_volume                     5260.0(4)
_computing_cell_refinement
;       
APEX v3
;
_computing_data_collection
;       
APEX v3
;
_computing_data_reduction
;       
APEX v3
;
_computing_publication_material  'Wingx 2018.3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    OLEX2.1
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture, Photon II detector '
_diffrn_radiation_source         'Microfocused source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19600
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.311
_exptl_absorpt_coefficient_mu    6.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29603
_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            pink
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       block
_exptl_crystal_F_000             2979
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.00033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0475P)^2^+33.7465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1767
_reflns_number_total             2405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02632a2.cif
_cod_data_source_block           3
_cod_original_cell_volume        5260.0(5)
_cod_database_code               7708385
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              43675
_shelx_hkl_checksum              28365