#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:01:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178799 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/53/4105365.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4105365
loop_
_publ_author_name
'Jian-Hua Jia'
'Quan-Ming Wang'
_publ_section_title
;
 Intensely Luminescent Gold(I)-Silver(I) Cluster with Hypercoordinated
 Carbon
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16634
_journal_page_last               16635
_journal_paper_doi               10.1021/ja906695h
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C103 H90 Au6 B2 F8 N6 O3 P6'
_chemical_formula_weight         3001.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.763
_cell_angle_beta                 63.763
_cell_angle_gamma                63.763
_cell_formula_units_Z            1
_cell_length_a                   14.99000(10)
_cell_length_b                   14.99000(10)
_cell_length_c                   14.99000(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2579.48(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17127
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    8.658
_exptl_absorpt_correction_T_max  0.7233
_exptl_absorpt_correction_T_min  0.1568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0357P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                3514
_reflns_number_total             4797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906695h_si_002_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2579.49(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4105365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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 0.903189(13) 0.903162(13) 0.089444(12) 0.03138(6) Uani 1 1 d . . .
C1 C 1.0000 1.0000 0.0000 0.0170(16) Uani 1 6 d S . .
P1 P 0.79926(9) 0.79936(9) 0.17740(8) 0.0301(2) Uani 0.50 1 d P A 1
C11 C 0.6898(6) 0.8326(6) 0.2969(7) 0.0289(18) Uani 0.50 1 d P A 1
C12 C 0.6156(8) 0.9302(8) 0.2846(9) 0.040(2) Uani 0.50 1 d P A 1
C13 C 0.5351(7) 0.9511(8) 0.3764(9) 0.047(2) Uani 0.50 1 d P A 1
C14 C 0.5335(9) 0.8822(9) 0.4712(9) 0.050(3) Uani 0.50 1 d P A 1
C15 C 0.6102(10) 0.7894(10) 0.4815(8) 0.064(3) Uani 0.50 1 d P A 1
C16 C 0.6901(9) 0.7609(8) 0.3959(8) 0.051(3) Uani 0.50 1 d P A 1
C21 C 0.7173(6) 0.8203(6) 0.0989(7) 0.0306(18) Uani 0.50 1 d P A 1
C22 C 0.6524(7) 0.7621(7) 0.1431(7) 0.039(2) Uani 0.50 1 d P A 1
C23 C 0.5985(8) 0.7690(9) 0.0853(9) 0.053(3) Uani 0.50 1 d P A 1
C24 C 0.6082(9) 0.8346(10) -0.0127(9) 0.060(3) Uani 0.50 1 d P A 1
C25 C 0.6749(13) 0.8929(13) -0.0580(12) 0.068(4) Uani 0.50 1 d P A 1
C26 C 0.7296(8) 0.8878(9) -0.0002(8) 0.055(3) Uani 0.50 1 d P A 1
C31 C 0.8743(6) 0.6706(6) 0.2109(6) 0.0241(16) Uani 0.50 1 d P A 1
C32 C 0.9731(7) 0.6482(8) 0.2158(9) 0.043(2) Uani 0.50 1 d P A 1
C33 C 1.0363(8) 0.5488(8) 0.2369(9) 0.054(3) Uani 0.50 1 d P A 1
C34 C 1.0041(8) 0.4684(8) 0.2530(8) 0.050(3) Uani 0.50 1 d P A 1
C35 C 0.9040(11) 0.4929(9) 0.2513(13) 0.082(4) Uani 0.50 1 d P A 1
N1 N 0.8400(8) 0.5952(7) 0.2256(9) 0.072(3) Uani 0.50 1 d P A 1
P1' P 0.79926(9) 0.79936(9) 0.17740(8) 0.0301(2) Uani 0.50 1 d P A 2
C11' C 0.6710(6) 0.8743(6) 0.2108(6) 0.0282(17) Uani 0.50 1 d P A 2
C12' C 0.6491(8) 0.9734(7) 0.2144(9) 0.042(2) Uani 0.50 1 d P A 2
C13' C 0.5486(9) 1.0377(9) 0.2365(9) 0.057(3) Uani 0.50 1 d P A 2
C14' C 0.4688(8) 1.0032(8) 0.2534(8) 0.048(2) Uani 0.50 1 d P A 2
C15' C 0.4941(9) 0.9039(10) 0.2504(12) 0.077(4) Uani 0.50 1 d P A 2
N1' N 0.5951(7) 0.8403(8) 0.2260(10) 0.079(3) Uani 0.50 1 d P A 2
C21' C 0.8203(6) 0.7174(6) 0.0991(7) 0.0297(18) Uani 0.50 1 d P A 2
C22' C 0.8886(10) 0.7299(8) -0.0008(8) 0.054(3) Uani 0.50 1 d P A 2
C23' C 0.8947(13) 0.6737(12) -0.0578(11) 0.065(4) Uani 0.50 1 d P A 2
C24' C 0.8346(9) 0.6081(9) -0.0129(9) 0.053(3) Uani 0.50 1 d P A 2
C25' C 0.7683(9) 0.5991(8) 0.0859(9) 0.054(3) Uani 0.50 1 d P A 2
C26' C 0.7614(7) 0.6529(7) 0.1437(7) 0.037(2) Uani 0.50 1 d P A 2
C31' C 0.8315(6) 0.6908(6) 0.2971(7) 0.0297(18) Uani 0.50 1 d P A 2
C32' C 0.9308(7) 0.6146(7) 0.2858(8) 0.037(2) Uani 0.50 1 d P A 2
C33' C 0.9526(8) 0.5348(7) 0.3762(9) 0.048(3) Uani 0.50 1 d P A 2
C34' C 0.8831(9) 0.5331(9) 0.4713(10) 0.054(3) Uani 0.50 1 d P A 2
C35' C 0.7889(10) 0.6093(11) 0.4822(9) 0.069(3) Uani 0.50 1 d P A 2
C36' C 0.7597(8) 0.6907(8) 0.3961(7) 0.049(2) Uani 0.50 1 d P A 2
B1 B 0.7212(3) 0.7212(3) 0.7212(3) 0.047(2) Uani 1 3 d S . .
F1 F 0.7582(2) 0.7582(2) 0.7582(2) 0.132(3) Uani 1 3 d S . .
F2 F 0.6286(6) 0.7104(8) 0.7930(7) 0.111(3) Uani 0.50 1 d P . .
F3 F 0.6278(6) 0.7936(7) 0.7093(8) 0.111(3) Uani 0.50 1 d P . .
O1W O 0.4585(11) 0.6673(8) 0.4573(12) 0.155(7) Uani 0.50 1 d P . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Au1 P1 176.96(3) . .
C1 Au1 Au1 45.534(3) . 3_564
P1 Au1 Au1 132.24(3) . 3_564
C1 Au1 Au1 45.533(3) . 2_654
P1 Au1 Au1 132.28(3) . 2_654
Au1 Au1 Au1 60.0 3_564 2_654
C1 Au1 Au1 44.466(3) . 6_766
P1 Au1 Au1 137.68(3) . 6_766
Au1 Au1 Au1 90.0 3_564 6_766
Au1 Au1 Au1 60.609(3) 2_654 6_766
C1 Au1 Au1 44.467(3) . 5_676
P1 Au1 Au1 137.64(3) . 5_676
Au1 Au1 Au1 60.609(3) 3_564 5_676
Au1 Au1 Au1 90.0 2_654 5_676
Au1 Au1 Au1 58.783(6) 6_766 5_676
Au1 C1 Au1 91.067(6) 6_766 .
Au1 C1 Au1 91.067(6) 6_766 2_654
Au1 C1 Au1 88.933(6) . 2_654
Au1 C1 Au1 88.933(6) 6_766 4_775
Au1 C1 Au1 180.000(8) . 4_775
Au1 C1 Au1 91.067(6) 2_654 4_775
Au1 C1 Au1 88.933(6) 6_766 5_676
Au1 C1 Au1 91.067(6) . 5_676
Au1 C1 Au1 180.0 2_654 5_676
Au1 C1 Au1 88.933(6) 4_775 5_676
Au1 C1 Au1 180.0 6_766 3_564
Au1 C1 Au1 88.933(6) . 3_564
Au1 C1 Au1 88.933(6) 2_654 3_564
Au1 C1 Au1 91.067(6) 4_775 3_564
Au1 C1 Au1 91.067(6) 5_676 3_564
C31 P1 C21 110.7(3) . .
C31 P1 C11 110.6(4) . .
C21 P1 C11 99.0(4) . .
C31 P1 Au1 109.7(2) . .
C21 P1 Au1 111.8(3) . .
C11 P1 Au1 114.7(2) . .
C12 C11 C16 121.2(9) . .
C12 C11 P1 119.3(7) . .
C16 C11 P1 119.3(7) . .
C11 C12 C13 117.1(10) . .
C14 C13 C12 122.0(9) . .
C13 C14 C15 119.6(10) . .
C14 C15 C16 122.4(11) . .
C15 C16 C11 117.5(10) . .
C22 C21 C26 122.7(8) . .
C22 C21 P1 117.3(6) . .
C26 C21 P1 120.0(7) . .
C21 C22 C23 118.7(9) . .
C24 C23 C22 120.5(10) . .
C24 C23 C35 95.3(10) . 6_666
C22 C23 C35 142.0(11) . 6_666
C23 C24 C25 120.7(10) . .
C23 C24 C34 77.9(8) . 6_666
C25 C24 C34 157.4(11) . 6_666
C24 C25 C26 119.6(12) . .
C21 C26 C25 117.6(10) . .
N1 C31 C32 121.4(8) . .
N1 C31 P1 119.9(6) . .
C32 C31 P1 118.5(6) . .
C33 C32 C31 120.4(9) . .
C32 C33 C34 120.3(9) . .
C33 C34 C35 117.9(10) . .
C33 C34 C24 137.3(9) . 5_666
C35 C34 C24 72.0(8) . 5_666
N1 C35 C34 122.3(11) . .
N1 C35 C23 130.6(11) . 5_666
C34 C35 C23 100.4(10) . 5_666
C31 N1 C35 117.5(9) . .
N1' C11' C12' 121.3(8) . .
C13' C12' C11' 120.7(9) . .
C12' C13' C14' 118.8(9) . .
C15' C14' C13' 118.5(10) . .
C15' C14' C24' 72.2(7) . 6_666
C13' C14' C24' 136.4(9) . 6_666
N1' C15' C14' 122.6(11) . .
N1' C15' C25' 131.5(10) . 6_666
C14' C15' C25' 100.3(9) . 6_666
C11' N1' C15' 118.0(9) . .
C26' C21' C22' 123.2(8) . .
C21' C22' C23' 117.3(10) . .
C24' C23' C22' 119.8(12) . .
C25' C24' C23' 120.3(10) . .
C25' C24' C14' 77.9(7) . 5_666
C23' C24' C14' 158.3(10) . 5_666
C24' C25' C26' 121.0(10) . .
C24' C25' C15' 94.3(9) . 5_666
C26' C25' C15' 142.2(11) . 5_666
C21' C26' C25' 118.4(9) . .
C36' C31' C32' 120.5(8) . .
C33' C32' C31' 118.3(9) . .
C34' C33' C32' 121.3(10) . .
C33' C34' C35' 120.1(10) . .
C34' C35' C36' 122.4(11) . .
C31' C36' C35' 117.2(9) . .
F1 B1 F2 106.2(6) . 2
F1 B1 F2 106.2(6) . .
F2 B1 F2 112.6(6) 2 .
F1 B1 F2 106.2(6) . 3
F2 B1 F2 112.6(6) 2 3
F2 B1 F2 112.6(6) . 3
F1 B1 F3 106.7(6) . 3
F2 B1 F3 56.6(5) 2 3
F2 B1 F3 147.2(11) . 3
F2 B1 F3 58.0(5) 3 3
F1 B1 F3 106.7(6) . 2
F2 B1 F3 58.0(5) 2 2
F2 B1 F3 56.6(5) . 2
F2 B1 F3 147.2(11) 3 2
F3 B1 F3 112.1(5) 3 2
F1 B1 F3 106.7(6) . .
F2 B1 F3 147.2(11) 2 .
F2 B1 F3 58.0(5) . .
F2 B1 F3 56.6(5) 3 .
F3 B1 F3 112.1(5) 3 .
F3 B1 F3 112.1(5) 2 .
F3 F2 F3 120.8(9) 2 .
F3 F2 B1 62.2(5) 2 .
F3 F2 B1 61.5(5) . .
F2 F3 F2 119.2(9) 3 .
F2 F3 B1 61.1(5) 3 .
F2 F3 B1 60.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.10527(15) .
Au1 P1 2.2582(10) .
Au1 Au1 2.9494(3) 3_564
Au1 Au1 2.9494(3) 2_654
Au1 Au1 3.0049(2) 6_766
Au1 Au1 3.0049(2) 5_676
C1 Au1 2.10526(15) 6_766
C1 Au1 2.10526(15) 2_654
C1 Au1 2.10526(15) 4_775
C1 Au1 2.10526(15) 5_676
C1 Au1 2.10527(15) 3_564
P1 C31 1.722(8) .
P1 C21 1.899(8) .
P1 C11 1.902(8) .
C11 C12 1.385(12) .
C11 C16 1.396(13) .
C12 C13 1.423(14) .
C13 C14 1.334(15) .
C14 C15 1.354(16) .
C15 C16 1.392(15) .
C21 C22 1.348(11) .
C21 C26 1.363(13) .
C22 C23 1.371(11) .
C23 C24 1.345(15) .
C23 C35 1.459(15) 6_666
C24 C25 1.367(18) .
C24 C34 2.029(14) 6_666
C25 C26 1.394(15) .
C31 N1 1.335(11) .
C31 C32 1.396(12) .
C32 C33 1.348(14) .
C33 C34 1.376(14) .
C34 C35 1.387(16) .
C34 C24 2.029(14) 5_666
C35 N1 1.387(14) .
C35 C23 1.459(15) 5_666
C11' N1' 1.337(11) .
C11' C12' 1.393(12) .
C12' C13' 1.366(14) .
C13' C14' 1.386(14) .
C14' C15' 1.382(15) .
C14' C24' 2.030(14) 6_666
C15' N1' 1.371(14) .
C15' C25' 1.473(15) 6_666
C21' C26' 1.349(11) .
C21' C22' 1.375(13) .
C22' C23' 1.396(15) .
C23' C24' 1.377(18) .
C24' C25' 1.356(15) .
C24' C14' 2.030(13) 5_666
C25' C26' 1.370(11) .
C25' C15' 1.473(15) 5_666
C31' C36' 1.396(13) .
C31' C32' 1.412(12) .
C32' C33' 1.409(14) .
C33' C34' 1.341(16) .
C34' C35' 1.364(16) .
C35' C36' 1.407(15) .
B1 F1 1.319(12) .
B1 F2 1.355(8) 2
B1 F2 1.355(8) .
B1 F2 1.355(8) 3
B1 F3 1.370(8) 3
B1 F3 1.370(8) 2
B1 F3 1.370(8) .
F2 F3 1.293(10) 2
F2 F3 1.321(11) .
F3 F2 1.293(10) 3
