Aurophilicity-triggered assembly of novel cyclic penta- and hexanuclear gold(I) complexes with rigid anionic NHC-type ligands.
Ai, Pengfei; Danopoulos, Andreas A.; Braunstein, Pierre; Inorganic chemistry 54 (2015) 3722–3724; doi:10.1021/acs.inorgchem.5b00276

data_4346094
_publ_section_title
;
 Aurophilicity-triggered assembly of novel cyclic penta- and hexanuclear
 gold(I) complexes with rigid anionic NHC-type ligands.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3722
_journal_page_last               3724
_journal_paper_doi               10.1021/acs.inorgchem.5b00276
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H60 Au6 Cl3 N6 P3, C4 H8 O'
_chemical_formula_sum            'C37 H68 Au6 Cl3 N6 O P3'
_chemical_formula_weight         1994.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7827(6)
_cell_length_b                   14.7902(6)
_cell_length_c                   29.4080(11)
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.78
_cell_measurement_theta_min      2.39
_cell_volume                     6429.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35260
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.017
_diffrn_reflns_theta_min         1.542
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    13.866
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       plate
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
The residual electron density was assigned to three molecules of the
tetrahydrofuran [515/4= 129 e per asymmetric unit; three molecules of 
C4H8O1 would give 120 e]. 
;
_refine_diff_density_max         4.006
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.298
_refine_ls_abs_structure_details
;
 Flack x determined using 6242 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.006(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         19781
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0515P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                16406
_reflns_number_total             19781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00276_si_002.cif
_cod_data_source_block           pbpa130808_02
_cod_database_code               4346094
_shelx_estimated_absorpt_t_min   0.168
_shelx_estimated_absorpt_t_max   0.544
_shelxl_version_number           2013-4
_shelx_res_checksum              35560
_shelx_hkl_checksum              38155