Unexpected formation of a fused double cycle trinuclear gold(i) complex supported by ortho-phenyl metallated aryl-diphosphine ligands and strong aurophilic interactions.
Jobbágy, Csaba; Baranyai, Péter; Szabó, Pál; Holczbauer, Tamás; Rácz, Barbara; Li, Liang; Naumov, Panče; Deák, Andrea; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12569–12575; doi:10.1039/c6dt01528j

data_7039843
_publ_section_title
;
 Unexpected formation of a fused double cycle trinuclear gold(i) complex
 supported by ortho-phenyl metallated aryl-diphosphine ligands and strong
 aurophilic interactions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12569
_journal_page_last               12575
_journal_paper_doi               10.1039/c6dt01528j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
;
C39 H32 Au2 Cl2 O P2, 0.8(C7 H8), 0.2(C H2 Cl2)
;
_chemical_formula_sum            'C44.8 H38.8 Au2 Cl2.4 O P2'
_chemical_formula_weight         1134.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-04 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.076(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1273(9)
_cell_length_b                   21.3275(13)
_cell_length_c                   15.5941(11)
_cell_measurement_reflns_used    50459
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.03
_cell_volume                     3958.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'R Axis Rapid'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            72810
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.030
_exptl_absorpt_coefficient_mu    7.682
_exptl_absorpt_correction_T_max  0.11
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2178
_exptl_crystal_size_max          0.830
_exptl_crystal_size_mid          0.750
_exptl_crystal_size_min          0.290
_refine_diff_density_max         2.174
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9806
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0408P)^2^+43.9385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8833
_reflns_number_total             9806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01528j4.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 7039843--7039844.cif.'
_cod_original_formula_sum        'C44.80 H38.80 Au2 Cl2.40 O P2'
_cod_database_code               7039843
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.061
_shelx_estimated_absorpt_t_max   0.214
_shelx_res_checksum              89671