#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:19:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179917 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/12/7021236.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_7021236
loop_
_publ_author_name
'Connell, Timothy U.'
'Sandanayake, Saman'
'Khairallah, George N.'
'White, Jonathan M.'
'O'Hair, Richard A J'
'Donnelly, Paul S.'
'Williams, Spencer J.'
_publ_section_title
;
 Halide-ion-templated Ag8Cu6 rhombic dodecahedrons: synthesis, structure
 and reactivity of [Ag8Cu6(C[triple bond, length as m-dash]CtBu)12X]BF4 (X
 = Cl, Br).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4903
_journal_page_last               4907
_journal_paper_doi               10.1039/c3dt33027c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C72 H108 Ag8 B Cl Cu6 F4'
_chemical_formula_weight         2340.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            3
_cell_length_a                   16.090(5)
_cell_length_b                   16.090(5)
_cell_length_c                   29.132(5)
_cell_measurement_reflns_used    10139
_cell_measurement_temperature    130.0(1)
_cell_measurement_theta_max      29.0571
_cell_measurement_theta_min      2.9930
_cell_volume                     6532(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_diffrn_ambient_temperature      130.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17769
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3444
_exptl_crystal_size_max          0.4103
_exptl_crystal_size_mid          0.2919
_exptl_crystal_size_min          0.2346
_platon_squeeze_details
;
;
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0405
_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)+(0.0543P)²+69.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                2248
_reflns_number_total             2547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33027c.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRIGONAL' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6531(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7021236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.4971(4) 0.2638(4) 0.4369(2) 0.0529(14) Uani 1 1 d . . .
C2 C 0.4738(5) 0.2009(5) 0.4654(2) 0.073(2) Uani 1 1 d . A .
C3 C 0.4412(8) 0.1302(7) 0.5022(3) 0.144(5) Uani 1 1 d D . .
C4 C 0.3659(15) 0.0351(10) 0.4863(6) 0.183(12) Uani 0.698(17) 1 d PDU A 1
H4A H 0.3453 -0.0095 0.5114 0.274 Uiso 0.698(17) 1 calc PR A 1
H4B H 0.3910 0.0131 0.4622 0.274 Uiso 0.698(17) 1 calc PR A 1
H4C H 0.3123 0.0396 0.4749 0.274 Uiso 0.698(17) 1 calc PR A 1
C5 C 0.411(2) 0.1668(14) 0.5413(6) 0.219(10) Uani 0.698(17) 1 d PDU A 1
H5A H 0.3891 0.1209 0.5658 0.328 Uiso 0.698(17) 1 calc PR A 1
H5B H 0.3593 0.1770 0.5318 0.328 Uiso 0.698(17) 1 calc PR A 1
H5C H 0.4638 0.2264 0.5516 0.328 Uiso 0.698(17) 1 calc PR A 1
C6 C 0.5241(13) 0.1308(18) 0.5242(7) 0.205(11) Uani 0.698(17) 1 d PDU A 1
H6A H 0.5020 0.0848 0.5488 0.307 Uiso 0.698(17) 1 calc PR A 1
H6B H 0.5667 0.1936 0.5363 0.307 Uiso 0.698(17) 1 calc PR A 1
H6C H 0.5576 0.1145 0.5020 0.307 Uiso 0.698(17) 1 calc PR A 1
C5' C 0.352(2) 0.129(3) 0.5147(13) 0.207(12) Uani 0.302(17) 1 d PDU A 2
H5'1 H 0.3223 0.0867 0.5403 0.310 Uiso 0.302(17) 1 calc PR A 2
H5'2 H 0.3087 0.1073 0.4890 0.310 Uiso 0.302(17) 1 calc PR A 2
H5'3 H 0.3664 0.1928 0.5230 0.310 Uiso 0.302(17) 1 calc PR A 2
C4' C 0.440(3) 0.0442(17) 0.4838(13) 0.187(13) Uani 0.302(17) 1 d PDU A 2
H4'1 H 0.4178 -0.0045 0.5071 0.281 Uiso 0.302(17) 1 calc PR A 2
H4'2 H 0.5039 0.0606 0.4746 0.281 Uiso 0.302(17) 1 calc PR A 2
H4'3 H 0.3981 0.0206 0.4577 0.281 Uiso 0.302(17) 1 calc PR A 2
C6' C 0.483(4) 0.153(4) 0.5486(7) 0.214(11) Uani 0.302(17) 1 d PDU A 2
H6'1 H 0.4489 0.0975 0.5680 0.321 Uiso 0.302(17) 1 calc PR A 2
H6'2 H 0.4794 0.2057 0.5609 0.321 Uiso 0.302(17) 1 calc PR A 2
H6'3 H 0.5495 0.1688 0.5469 0.321 Uiso 0.302(17) 1 calc PR A 2
C7 C 0.5334(4) 0.4691(4) 0.3621(2) 0.0481(12) Uani 1 1 d . . .
C8 C 0.5307(4) 0.5336(4) 0.3426(2) 0.0595(16) Uani 1 1 d . B .
C9 C 0.5187(6) 0.6092(5) 0.3207(3) 0.104(3) Uani 1 1 d D . .
C10 C 0.6092(11) 0.7050(9) 0.3254(8) 0.155(7) Uani 0.585(11) 1 d PDU B 1
H10A H 0.6001 0.7538 0.3114 0.233 Uiso 0.585(11) 1 calc PR B 1
H10B H 0.6612 0.7025 0.3106 0.233 Uiso 0.585(11) 1 calc PR B 1
H10C H 0.6240 0.7196 0.3574 0.233 Uiso 0.585(11) 1 calc PR B 1
C11 C 0.4426(14) 0.6202(15) 0.3457(8) 0.140(6) Uani 0.585(11) 1 d PDU B 1
H11A H 0.4358 0.6704 0.3315 0.210 Uiso 0.585(11) 1 calc PR B 1
H11B H 0.4610 0.6363 0.3772 0.210 Uiso 0.585(11) 1 calc PR B 1
H11C H 0.3826 0.5610 0.3441 0.210 Uiso 0.585(11) 1 calc PR B 1
C12 C 0.5246(19) 0.6056(15) 0.2690(4) 0.155(7) Uani 0.585(11) 1 d PDU B 1
H12A H 0.5170 0.6560 0.2557 0.232 Uiso 0.585(11) 1 calc PR B 1
H12B H 0.4747 0.5446 0.2581 0.232 Uiso 0.585(11) 1 calc PR B 1
H12C H 0.5860 0.6140 0.2605 0.232 Uiso 0.585(11) 1 calc PR B 1
C11' C 0.4147(10) 0.5686(17) 0.3078(10) 0.154(8) Uani 0.415(11) 1 d PDU B 2
H11D H 0.4062 0.6180 0.2938 0.231 Uiso 0.415(11) 1 calc PR B 2
H11E H 0.3755 0.5453 0.3348 0.231 Uiso 0.415(11) 1 calc PR B 2
H11F H 0.3961 0.5168 0.2864 0.231 Uiso 0.415(11) 1 calc PR B 2
C12' C 0.6022(15) 0.6722(17) 0.2899(9) 0.145(7) Uani 0.415(11) 1 d PDU B 2
H12D H 0.5925 0.7213 0.2767 0.218 Uiso 0.415(11) 1 calc PR B 2
H12E H 0.6069 0.6340 0.2658 0.218 Uiso 0.415(11) 1 calc PR B 2
H12F H 0.6604 0.7013 0.3075 0.218 Uiso 0.415(11) 1 calc PR B 2
C10' C 0.546(2) 0.6822(14) 0.3587(6) 0.157(7) Uani 0.415(11) 1 d PDU B 2
H10D H 0.5393 0.7351 0.3478 0.236 Uiso 0.415(11) 1 calc PR B 2
H10E H 0.6107 0.7048 0.3679 0.236 Uiso 0.415(11) 1 calc PR B 2
H10F H 0.5037 0.6529 0.3844 0.236 Uiso 0.415(11) 1 calc PR B 2
Cl Cl 0.6667 0.3333 0.3333 0.0289(5) Uani 1 6 d S . .
Cu Cu 0.52148(5) 0.36597(4) 0.39703(2) 0.0441(2) Uani 1 1 d . . .
Ag1 Ag 0.6667 0.3333 0.43652(2) 0.0506(2) Uani 1 3 d S . .
Ag2 Ag 0.70057(3) 0.52568(3) 0.368528(15) 0.05154(18) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
F F 0.0171 0.0103 '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
C2 C1 Cu 171.9(5) . .
C2 C1 Ag2 100.4(5) . 2_655
Cu C1 Ag2 84.9(2) . 2_655
C2 C1 Ag1 101.5(5) . .
Cu C1 Ag1 84.1(2) . .
Ag2 C1 Ag1 94.30(19) 2_655 .
C1 C2 C3 174.1(8) . .
C2 C3 C4 111.6(9) . .
C2 C3 C6' 123(2) . .
C4 C3 C6' 126(2) . .
C2 C3 C5 108.5(9) . .
C4 C3 C5 113.1(15) . .
C6' C3 C5 53.1(19) . .
C2 C3 C5' 99.2(14) . .
C4 C3 C5' 77(2) . .
C6' C3 C5' 95.9(17) . .
C5 C3 C5' 45.2(13) . .
C2 C3 C4' 107.2(16) . .
C4 C3 C4' 45.1(13) . .
C6' C3 C4' 110(2) . .
C5 C3 C4' 143.6(17) . .
C5' C3 C4' 121.6(18) . .
C2 C3 C6 110.1(9) . .
C4 C3 C6 114.5(15) . .
C6' C3 C6 45.1(13) . .
C5 C3 C6 98.1(16) . .
C5' C3 C6 139.8(17) . .
C4' C3 C6 76(2) . .
C8 C7 Cu 171.6(5) . .
C8 C7 Ag2 103.2(4) . .
Cu C7 Ag2 83.8(2) . .
C8 C7 Ag2 99.1(5) . 18_545
Cu C7 Ag2 84.74(19) . 18_545
Ag2 C7 Ag2 95.49(18) . 18_545
C7 C8 C9 174.8(6) . .
C8 C9 C10 110.3(9) . .
C8 C9 C11 109.8(8) . .
C10 C9 C11 105.2(11) . .
C8 C9 C11' 109.1(11) . .
C10 C9 C11' 139.5(13) . .
C11 C9 C11' 51.8(8) . .
C8 C9 C12' 111.9(11) . .
C10 C9 C12' 44.5(14) . .
C11 C9 C12' 135.2(12) . .
C11' C9 C12' 124.4(14) . .
C8 C9 C10' 102.7(12) . .
C10 C9 C10' 51.9(8) . .
C11 C9 C10' 59.3(15) . .
C11' C9 C10' 110.1(13) . .
C12' C9 C10' 95.8(12) . .
C8 C9 C12 111.4(8) . .
C10 C9 C12 94.7(12) . .
C11 C9 C12 123.7(14) . .
C11' C9 C12 79.2(16) . .
C12' C9 C12 51.7(8) . .
C10' C9 C12 139.4(12) . .
C7 Cu C1 172.3(2) . .
C7 Cu Ag2 55.66(16) . .
C1 Cu Ag2 129.64(18) . .
C7 Cu Ag1 130.24(16) . .
C1 Cu Ag1 55.18(17) . .
Ag2 Cu Ag1 74.64(2) . .
C7 Cu Ag2 55.07(18) . 18_545
C1 Cu Ag2 129.50(19) . 18_545
Ag2 Cu Ag2 75.472(19) . 18_545
Ag1 Cu Ag2 117.99(3) . 18_545
C7 Cu Ag2 129.90(18) . 2_655
C1 Cu Ag2 54.66(19) . 2_655
Ag2 Cu Ag2 118.80(3) . 2_655
Ag1 Cu Ag2 74.132(19) . 2_655
Ag2 Cu Ag2 74.96(2) 18_545 2_655
C1 Ag1 C1 119.998(4) 2_655 3_665
C1 Ag1 C1 119.998(4) 2_655 .
C1 Ag1 C1 119.998(3) 3_665 .
C1 Ag1 Cu 40.71(14) 2_655 2_655
C1 Ag1 Cu 145.67(14) 3_665 2_655
C1 Ag1 Cu 86.44(15) . 2_655
C1 Ag1 Cu 86.44(15) 2_655 3_665
C1 Ag1 Cu 40.71(14) 3_665 3_665
C1 Ag1 Cu 145.67(14) . 3_665
Cu Ag1 Cu 105.09(2) 2_655 3_665
C1 Ag1 Cu 145.67(14) 2_655 .
C1 Ag1 Cu 86.44(15) 3_665 .
C1 Ag1 Cu 40.71(14) . .
Cu Ag1 Cu 105.09(2) 2_655 .
Cu Ag1 Cu 105.09(2) 3_665 .
C1 Ag2 C7 121.1(2) 3_665 .
C1 Ag2 C7 119.5(2) 3_665 17
C7 Ag2 C7 119.42(10) . 17
C1 Ag2 Cu 86.88(14) 3_665 .
C7 Ag2 Cu 40.57(13) . .
C7 Ag2 Cu 144.70(13) 17 .
C1 Ag2 Cu 144.15(14) 3_665 17
C7 Ag2 Cu 85.97(14) . 17
C7 Ag2 Cu 40.19(13) 17 17
Cu Ag2 Cu 104.68(3) . 17
C1 Ag2 Cu 40.48(14) 3_665 3_665
C7 Ag2 Cu 145.31(13) . 3_665
C7 Ag2 Cu 85.80(13) 17 3_665
Cu Ag2 Cu 105.05(3) . 3_665
Cu Ag2 Cu 103.82(2) 17 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.214(8) .
C1 Cu 1.887(6) .
C1 Ag2 2.372(6) 2_655
C1 Ag1 2.375(6) .
C2 C3 1.457(10) .
C3 C4 1.474(9) .
C3 C6' 1.474(9) .
C3 C5 1.475(9) .
C3 C5' 1.475(9) .
C3 C4' 1.476(9) .
C3 C6 1.476(9) .
C7 C8 1.203(8) .
C7 Cu 1.873(5) .
C7 Ag2 2.377(5) .
C7 Ag2 2.379(6) 18_545
C8 C9 1.469(9) .
C9 C10 1.507(8) .
C9 C11 1.508(8) .
C9 C11' 1.509(8) .
C9 C12' 1.509(8) .
C9 C10' 1.510(8) .
C9 C12 1.512(8) .
Cu Ag2 2.8621(11) .
Cu Ag1 2.8781(10) .
Cu Ag2 2.8896(9) 18_545
Cu Ag2 2.8954(11) 2_655
Ag1 C1 2.375(6) 2_655
Ag1 C1 2.375(6) 3_665
Ag1 Cu 2.8781(10) 2_655
Ag1 Cu 2.8781(10) 3_665
Ag2 C1 2.372(6) 3_665
Ag2 C7 2.379(6) 17
Ag2 Cu 2.8896(9) 17
Ag2 Cu 2.8954(11) 3_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.250 7 0 ' '
2 0.000 0.000 0.500 180 18 ' '
3 0.000 0.000 0.750 7 0 ' '
4 0.333 0.667 0.167 182 18 ' '
5 0.333 0.667 0.417 7 0 ' '
6 0.333 0.667 0.917 7 0 ' '
7 0.667 0.333 0.833 182 18 ' '
8 0.667 0.333 0.083 7 0 ' '
9 0.667 0.333 0.583 7 0 ' '
