#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:42:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179932 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/27/7022784.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_7022784
loop_
_publ_author_name
'Barreiro, Elena'
'Casas, José S'
'Couce, María D'
'Laguna, Antonio'
'López-de-Luzuriaga, José M'
'Monge, Miguel'
'Sánchez, Agustin'
'Sordo, José'
'Vázquez López, Ezequiel M'
_publ_section_title
;
 A novel hexanuclear silver(I) cluster containing a regular Ag6 ring with
 short Ag-Ag distances and an argentophilic interaction.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5916
_journal_page_last               5923
_journal_paper_doi               10.1039/c3dt33003f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C96 H144 Ag6 N6 O18 S6'
_chemical_formula_weight         2509.75
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.313(2)
_cell_length_b                   15.313(2)
_cell_length_c                   43.690(10)
_cell_measurement_temperature    293(2)
_cell_volume                     8872(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_av_sigmaI/netI    0.1575
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            19621
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3852
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.743
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.743
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0479P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1202
_reflns_number_total             4765_reflns_number_gt
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33003f.txt
_cod_data_source_block           2
_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        8873(3)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7022784
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
Ag1 Ag 0.14067(3) 0.20635(4) 0.002336(11) 0.0795(2) Uani 1 1 d .
S1 S 0.17234(10) 0.14042(10) -0.04558(3) 0.0660(4) Uani 1 1 d .
O1 O 0.3126(3) 0.3304(3) -0.01010(11) 0.1025(15) Uani 1 1 d .
N1 N 0.5939(3) 0.5789(3) -0.04291(9) 0.0580(11) Uani 1 1 d .
H1A H 0.5404 0.5165 -0.0406 0.070 Uiso 1 1 calc R
H1B H 0.6140 0.6044 -0.0240 0.070 Uiso 1 1 calc R
C1 C 0.3495(5) 0.3281(5) -0.03495(16) 0.0689(16) Uani 1 1 d .
O2 O 0.4354(4) 0.3912(3) -0.04264(11) 0.1092(16) Uani 1 1 d .
C2 C 0.2852(4) 0.2453(3) -0.05833(14) 0.0571(14) Uani 1 1 d .
O3 O 0.2032(10) 0.0503(11) -0.19827(18) 0.287(6) Uani 1 1 d .
C3 C 0.3166(4) 0.2582(4) -0.08723(15) 0.0740(16) Uani 1 1 d .
H3 H 0.3755 0.3194 -0.0905 0.089 Uiso 1 1 calc R
C4 C 0.2795(5) 0.1984(6) -0.11460(14) 0.0868(19) Uani 1 1 d .
C5 C 0.2021(6) 0.1021(7) -0.11656(15) 0.102(2) Uani 1 1 d .
H5 H 0.1657 0.0701 -0.0990 0.122 Uiso 1 1 calc R
C6 C 0.1760(7) 0.0506(7) -0.1441(2) 0.148(3) Uani 1 1 d .
H6 H 0.1236 -0.0159 -0.1449 0.178 Uiso 1 1 calc R
C7 C 0.2267(12) 0.0971(13) -0.1698(3) 0.181(5) Uani 1 1 d .
C8 C 0.3058(12) 0.1907(14) -0.1676(3) 0.236(7) Uani 1 1 d .
H8 H 0.3442 0.2215 -0.1849 0.283 Uiso 1 1 calc R
C9 C 0.3308(7) 0.2407(8) -0.1412(2) 0.158(4) Uani 1 1 d .
H9 H 0.3849 0.3064 -0.1408 0.189 Uiso 1 1 calc R
C10 C 0.1397(16) -0.0453(15) -0.2017(4) 0.383(15) Uani 1 1 d .
H10A H 0.1353 -0.0628 -0.2229 0.574 Uiso 1 1 calc R
H10B H 0.0745 -0.0601 -0.1944 0.574 Uiso 1 1 calc R
H10C H 0.1623 -0.0836 -0.1901 0.574 Uiso 1 1 calc R
C21 C 0.5583(5) 0.6408(5) -0.05854(16) 0.092(2) Uani 1 1 d .
H21 H 0.5362 0.6139 -0.0792 0.110 Uiso 1 1 calc R
C22 C 0.6447(5) 0.7510(5) -0.0613(2) 0.153(4) Uani 1 1 d .
H22A H 0.6728 0.7759 -0.0414 0.230 Uiso 1 1 calc R
H22B H 0.6188 0.7917 -0.0696 0.230 Uiso 1 1 calc R
H22C H 0.6961 0.7541 -0.0746 0.230 Uiso 1 1 calc R
C23 C 0.4687(6) 0.6313(6) -0.0412(2) 0.140(3) Uani 1 1 d .
H23A H 0.4118 0.5650 -0.0442 0.210 Uiso 1 1 calc R
H23B H 0.4527 0.6807 -0.0486 0.210 Uiso 1 1 calc R
H23C H 0.4846 0.6422 -0.0198 0.210 Uiso 1 1 calc R
C24 C 0.6765(4) 0.5682(5) -0.05691(15) 0.0817(18) Uani 1 1 d .
H24 H 0.7370 0.6349 -0.0583 0.098 Uiso 1 1 calc R
C25 C 0.6982(5) 0.5021(5) -0.03614(18) 0.113(2) Uani 1 1 d .
H25A H 0.7123 0.5299 -0.0159 0.170 Uiso 1 1 calc R
H25B H 0.7555 0.4992 -0.0438 0.170 Uiso 1 1 calc R
H25C H 0.6406 0.4354 -0.0356 0.170 Uiso 1 1 calc R
C26 C 0.6471(5) 0.5227(7) -0.08908(18) 0.148(3) Uani 1 1 d .
H26A H 0.5884 0.4569 -0.0878 0.222 Uiso 1 1 calc R
H26B H 0.7018 0.5175 -0.0978 0.222 Uiso 1 1 calc R
H26C H 0.6327 0.5653 -0.1017 0.222 Uiso 1 1 calc R
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'
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'
S S 0.1246 0.1234 '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'
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
S1 Ag1 O1 135.55(12) 12 .
S1 Ag1 S1 146.56(6) 12 .
O1 Ag1 S1 76.80(11) . .
S1 Ag1 Ag1 56.19(4) 12 12
O1 Ag1 Ag1 148.83(12) . 12
S1 Ag1 Ag1 101.98(4) . 12
S1 Ag1 Ag1 111.57(4) 12 11
O1 Ag1 Ag1 85.36(12) . 11
S1 Ag1 Ag1 53.58(4) . 11
Ag1 Ag1 Ag1 119.475(5) 12 11
C2 S1 Ag1 109.64(18) . 11
C2 S1 Ag1 101.47(19) . .
Ag1 S1 Ag1 70.23(4) 11 .
C1 O1 Ag1 120.7(4) . .
C21 N1 C24 119.2(5) . .
O2 C1 O1 123.1(6) . .
O2 C1 C2 117.3(6) . .
O1 C1 C2 119.6(6) . .
C3 C2 C1 118.2(5) . .
C3 C2 S1 123.6(4) . .
C1 C2 S1 118.2(5) . .
C10 O3 C7 122.6(15) . .
C2 C3 C4 134.0(6) . .
C5 C4 C9 116.3(7) . .
C5 C4 C3 126.6(6) . .
C9 C4 C3 116.9(8) . .
C4 C5 C6 121.4(8) . .
C7 C6 C5 119.8(10) . .
C6 C7 C8 118.5(11) . .
C6 C7 O3 122.7(14) . .
C8 C7 O3 118.7(15) . .
C7 C8 C9 121.8(13) . .
C8 C9 C4 122.0(10) . .
N1 C21 C23 108.4(5) . .
N1 C21 C22 110.5(5) . .
C23 C21 C22 112.6(6) . .
N1 C24 C25 108.1(5) . .
N1 C24 C26 110.8(5) . .
C25 C24 C26 111.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 S1 2.3973(15) 12
Ag1 O1 2.415(4) .
Ag1 S1 2.4752(15) .
Ag1 Ag1 2.8036(6) 12
Ag1 Ag1 2.8036(6) 11
S1 C2 1.761(5) .
S1 Ag1 2.3973(15) 11
O1 C1 1.232(6) .
N1 C21 1.476(7) .
N1 C24 1.486(6) .
C1 O2 1.227(6) .
C1 C2 1.541(7) .
C2 C3 1.331(7) .
O3 C10 1.298(19) .
O3 C7 1.389(13) .
C3 C4 1.439(8) .
C4 C5 1.356(8) .
C4 C9 1.371(9) .
C5 C6 1.386(9) .
C6 C7 1.348(13) .
C7 C8 1.339(15) .
C8 C9 1.330(14) .
C21 C23 1.511(9) .
C21 C22 1.543(8) .
C24 C25 1.515(8) .
C24 C26 1.533(9) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O1 0.90 1.83 2.712(6) 165.1 10_665
N1 H1A O2 0.90 1.79 2.679(6) 170.8 .
