# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Mezailles, Nicolas'
_publ_contact_author_email       nicolas.mezailles@polytechnique.edu

_publ_section_title              
;
Chiral undecagold clusters: synthesis, characterization
and investigation in catalysis
;
loop_
_publ_author_name
N.Mezailles
'X.Le Goff'
V.Michelet
'P.Le Floch'
P.Toullec
;
M.Vitale
;
E.Andreiadis

# Attachment '- 2010_andreiadis_dalton.cif'

#===============================================================================
data_nm2628
_database_code_depnum_ccdc_archive 'CCDC 775545'
#TrackingRef '- 2010_andreiadis_dalton.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Au2 Cl2 O2 P2'
_chemical_formula_sum            'C38 H32 Au2 Cl2 O2 P2'
_chemical_formula_weight         1047.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   'P3121 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'

_cell_length_a                   10.462(1)
_cell_length_b                   10.462(1)
_cell_length_c                   27.906(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2645.2(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    2951
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1494
_exptl_absorpt_coefficient_mu    8.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2786
_exptl_absorpt_correction_T_max  0.4806
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9420
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         30.03
_reflns_number_total             4524
_reflns_number_gt                3722
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(8)
_refine_ls_number_reflns         4524
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.18777(3) 0.87698(3) -0.026341(8) 0.02603(7) Uani 1 1 d . . .
Cl1 Cl 0.2587(2) 0.8124(2) -0.09528(5) 0.0424(4) Uani 1 1 d . . .
P1 P 0.12561(19) 0.92325(18) 0.04506(5) 0.0223(3) Uani 1 1 d . . .
O1 O 0.2462(5) 1.4548(4) 0.00723(15) 0.0319(11) Uani 1 1 d . . .
C1 C 0.1760(6) 1.1106(6) 0.0609(2) 0.0215(13) Uani 1 1 d . . .
C2 C 0.1772(7) 1.1422(7) 0.1099(2) 0.0292(15) Uani 1 1 d . . .
H2 H 0.1631 1.0699 0.1332 0.035 Uiso 1 1 calc R . .
C3 C 0.1984(7) 1.2758(7) 0.1243(2) 0.0316(15) Uani 1 1 d . . .
H3 H 0.1989 1.2959 0.1576 0.038 Uiso 1 1 calc R . .
C4 C 0.2192(6) 1.3827(7) 0.0909(2) 0.0295(14) Uani 1 1 d . . .
H4 H 0.2309 1.4745 0.1012 0.035 Uiso 1 1 calc R . .
C5 C 0.2230(6) 1.3556(6) 0.0427(2) 0.0217(12) Uani 1 1 d . . .
C6 C 0.2022(6) 1.2184(7) 0.02630(17) 0.0223(13) Uani 1 1 d . . .
C7 C 0.2405(9) 1.5846(7) 0.0216(2) 0.0440(18) Uani 1 1 d . . .
H7A H 0.3198 1.6417 0.0446 0.066 Uiso 1 1 calc R . .
H7B H 0.1449 1.5547 0.0366 0.066 Uiso 1 1 calc R . .
H7C H 0.2529 1.6455 -0.0066 0.066 Uiso 1 1 calc R . .
C8 C 0.2182(6) 0.8730(6) 0.09110(18) 0.0262(12) Uani 1 1 d . . .
C9 C 0.1421(8) 0.7504(7) 0.12010(19) 0.0316(15) Uani 1 1 d . . .
H9 H 0.0376 0.6930 0.1182 0.038 Uiso 1 1 calc R . .
C10 C 0.2186(9) 0.7115(9) 0.1520(2) 0.0423(19) Uani 1 1 d . . .
H10 H 0.1671 0.6255 0.1713 0.051 Uiso 1 1 calc R . .
C11 C 0.3696(9) 0.7979(8) 0.1557(2) 0.0450(18) Uani 1 1 d . . .
H11 H 0.4216 0.7717 0.1778 0.054 Uiso 1 1 calc R . .
C12 C 0.4473(8) 0.9234(8) 0.1274(2) 0.0421(17) Uani 1 1 d . . .
H12 H 0.5512 0.9840 0.1304 0.051 Uiso 1 1 calc R . .
C13 C 0.3695(6) 0.9573(7) 0.0948(2) 0.0335(15) Uani 1 1 d . . .
H13 H 0.4214 1.0406 0.0744 0.040 Uiso 1 1 calc R . .
C14 C -0.0699(7) 0.8137(6) 0.0578(2) 0.0251(14) Uani 1 1 d . . .
C15 C -0.1463(8) 0.6678(7) 0.0394(2) 0.0445(18) Uani 1 1 d . . .
H15 H -0.0968 0.6307 0.0203 0.053 Uiso 1 1 calc R . .
C16 C -0.2971(8) 0.5799(9) 0.0500(3) 0.054(2) Uani 1 1 d . . .
H16 H -0.3501 0.4828 0.0373 0.065 Uiso 1 1 calc R . .
C17 C -0.3689(8) 0.6292(9) 0.0780(3) 0.053(2) Uani 1 1 d . . .
H17 H -0.4702 0.5661 0.0853 0.063 Uiso 1 1 calc R . .
C18 C -0.2946(7) 0.7722(9) 0.0959(2) 0.0471(19) Uani 1 1 d . . .
H18 H -0.3451 0.8072 0.1154 0.056 Uiso 1 1 calc R . .
C19 C -0.1455(7) 0.8643(8) 0.0851(2) 0.0330(16) Uani 1 1 d . . .
H19 H -0.0955 0.9629 0.0967 0.040 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.03515(16) 0.02769(14) 0.01884(8) 0.00023(10) 0.00124(10) 0.01840(12)
Cl1 0.0588(12) 0.0581(12) 0.0227(7) -0.0047(8) 0.0034(8) 0.0386(10)
P1 0.0274(9) 0.0245(9) 0.0177(7) 0.0017(6) 0.0018(7) 0.0151(7)
O1 0.042(3) 0.021(2) 0.035(3) -0.0035(19) 0.002(2) 0.017(2)
C1 0.020(3) 0.027(3) 0.021(3) 0.000(2) -0.002(2) 0.014(3)
C2 0.037(4) 0.036(4) 0.025(3) 0.000(3) -0.003(3) 0.026(3)
C3 0.038(4) 0.034(4) 0.021(3) -0.011(3) -0.006(3) 0.017(4)
C4 0.030(3) 0.027(4) 0.034(3) -0.011(3) -0.004(3) 0.015(3)
C5 0.012(3) 0.019(3) 0.036(3) 0.000(3) 0.000(2) 0.009(3)
C6 0.014(3) 0.022(3) 0.023(3) -0.007(3) -0.005(2) 0.003(3)
C7 0.065(5) 0.027(4) 0.054(4) -0.002(3) 0.003(4) 0.033(4)
C8 0.038(4) 0.029(3) 0.022(2) 0.000(2) 0.000(2) 0.025(3)
C9 0.041(4) 0.040(4) 0.022(3) 0.009(3) 0.007(3) 0.026(3)
C10 0.061(5) 0.055(5) 0.032(4) 0.015(3) 0.016(4) 0.045(5)
C11 0.064(6) 0.072(5) 0.025(3) 0.003(3) -0.009(4) 0.053(5)
C12 0.034(4) 0.056(5) 0.044(4) -0.005(3) -0.005(3) 0.028(4)
C13 0.031(4) 0.034(4) 0.034(3) 0.004(3) -0.001(3) 0.015(3)
C14 0.025(4) 0.025(3) 0.019(3) 0.003(2) -0.001(2) 0.008(3)
C15 0.036(4) 0.029(4) 0.046(4) -0.004(3) -0.004(3) -0.001(3)
C16 0.035(4) 0.049(5) 0.054(5) -0.006(4) -0.009(4) 0.001(4)
C17 0.025(4) 0.067(6) 0.058(5) 0.009(4) -0.002(4) 0.017(4)
C18 0.033(4) 0.057(6) 0.047(4) 0.003(4) 0.006(3) 0.020(4)
C19 0.036(4) 0.035(4) 0.035(4) 0.004(3) 0.003(3) 0.023(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2231(14) . ?
Au1 Cl1 2.2820(15) . ?
P1 C1 1.811(6) . ?
P1 C14 1.811(6) . ?
P1 C8 1.837(5) . ?
O1 C5 1.365(6) . ?
O1 C7 1.447(7) . ?
C1 C6 1.403(8) . ?
C1 C2 1.408(7) . ?
C2 C3 1.361(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(8) . ?
C6 C6 1.497(10) 4_465 ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.378(8) . ?
C8 C9 1.383(7) . ?
C9 C10 1.389(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.380(8) . ?
C14 C15 1.419(8) . ?
C15 C16 1.404(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.352(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 173.58(6) . . ?
C1 P1 C14 105.2(3) . . ?
C1 P1 C8 103.3(2) . . ?
C14 P1 C8 105.8(3) . . ?
C1 P1 Au1 119.7(2) . . ?
C14 P1 Au1 113.5(2) . . ?
C8 P1 Au1 108.13(18) . . ?
C5 O1 C7 115.9(5) . . ?
C6 C1 C2 120.3(5) . . ?
C6 C1 P1 122.5(4) . . ?
C2 C1 P1 117.1(4) . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
O1 C5 C4 124.3(5) . . ?
O1 C5 C6 114.5(5) . . ?
C4 C5 C6 121.2(5) . . ?
C1 C6 C5 117.5(5) . . ?
C1 C6 C6 124.8(6) . 4_465 ?
C5 C6 C6 117.6(5) . 4_465 ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.6(6) . . ?
C13 C8 P1 118.1(4) . . ?
C9 C8 P1 122.2(5) . . ?
C8 C9 C10 119.9(7) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.0(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 118.3(6) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C8 C13 C12 121.4(6) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C19 C14 C15 119.4(6) . . ?
C19 C14 P1 123.3(5) . . ?
C15 C14 P1 117.4(5) . . ?
C16 C15 C14 118.1(7) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C16 C15 121.9(7) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 119.7(7) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.7(6) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.173
#===END