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_4346095
_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_formula_moiety
'2(C33 H60 Au5 Cl N6 P3), 2(Au Cl2), C H2 Cl2'
_chemical_formula_sum            'C67 H122 Au12 Cl8 N12 P6'
_chemical_formula_weight         3928.78
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                107.8760(10)
_cell_angle_beta                 94.7470(10)
_cell_angle_gamma                103.6940(10)
_cell_formula_units_Z            2
_cell_length_a                   16.0263(7)
_cell_length_b                   18.0153(7)
_cell_length_c                   21.3623(9)
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.68
_cell_volume                     5621.9(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-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            86485
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.007
_diffrn_reflns_theta_min         1.543
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    15.901
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.2675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_description       plate
_exptl_crystal_F_000             3564
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
 The residual electron density was assigned to four molecules of the
 methylene chloride solvent [356/2 = 178 e per asymmetric unit; four
 molecules of CH2Cl2 would give 168e].
;
_refine_diff_density_max         6.722
_refine_diff_density_min         -7.088
_refine_diff_density_rms         0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         32213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0969P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20282
_reflns_number_total             32213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00276_si_002.cif
_cod_data_source_block           pbpa131030
_cod_database_code               4346095
_shelx_estimated_absorpt_t_min   0.065
_shelx_estimated_absorpt_t_max   0.199
_shelxl_version_number           2013-4
_shelx_res_checksum              81169
_shelx_hkl_checksum              17111