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_7039844
_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
;
2(C78 H62.53 Au2.47 O2.53 P4), C7 H8, 2(N O3)
;
_chemical_formula_sum            'C163 H133.06 Au4.94 N2 O11.06 P8'
_chemical_formula_weight         3517.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_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                90.421(3)
_cell_angle_beta                 97.725(3)
_cell_angle_gamma                103.650(3)
_cell_formula_units_Z            1
_cell_length_a                   12.6109(18)
_cell_length_b                   15.351(2)
_cell_length_c                   22.690(3)
_cell_measurement_reflns_used    37690
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      3.00
_cell_volume                     4226.3(10)
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
 scan:  N=1,PHI=0.0,CHI=30.0,OMEGA=10.0,215.0,5.0,COUPLE=0.00                  
 scan:  N=2,PHI=180.0,CHI=30.0,OMEGA=10.0,215.0,5.0,COUPLE=0.00                
 scan:  N=3,PHI=0.0,CHI=0.0,OMEGA=20.0,200.0,5.0,COUPLE=0.00                   
 scan:  N=4,PHI=90.0,CHI=0.0,OMEGA=20.0,200.0,5.0,COUPLE=0.00                  
 scan:  N=5,PHI=90.0,CHI=30.0,OMEGA=10.0,235.0,5.0,COUPLE=0.00                 
 Orientation Matrix:
    UB11 -0.0574 UB12  0.0355 UB13 -0.0056
    UB21 -0.0107 UB22 -0.0073 UB23  0.0427
    UB31  0.0581 UB32  0.0565 UB33  0.0112
    Matrix type: 'd*Trek'
;
_diffrn_measurement_device_type  RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.2281
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            133257
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         2.994
_diffrn_source                   'NORMAL-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.400
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku, (2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_platon_squeeze_details          'Version = 150616'
_platon_squeeze_void_content     1
_refine_diff_density_max         3.061
_refine_diff_density_min         -4.080
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.00045(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         15413
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0679
_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^)+(0.0001P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6877
_reflns_number_total             15413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01528j4.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039843--7039844.cif.
;
_cod_original_cell_volume        4226.2(10)
_cod_database_code               7039844
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.406
_shelx_estimated_absorpt_t_max   0.810
_exptl_absorpt_special_details
;
 T.Higashi, Empirical Absorption Correction, 2001
;
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              73458