#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:00:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179875 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/71/7017151.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_7017151
loop_
_publ_author_name
'Caballero, Ana B.'
'Maclaren, Jana K.'
'Rodríguez-Diéguez, Antonio'
'Vidal, Isaac'
'Dobado, Jose A.'
'Salas, Juan M.'
'Janiak, Christoph'
_publ_section_title
;
 Dinuclear silver(i) complexes for the design of metal-ligand networks
 based on triazolopyrimidines.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11845
_journal_page_last               11855
_journal_paper_doi               10.1039/c1dt10603a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C8 H8 Ag F3 N4 O3 S'
_chemical_formula_sum            'C8 H8 Ag F3 N4 O3 S'
_chemical_formula_weight         405.11
_chemical_name_common
;
(bis(mu-trifluoromethylsulfonate)-bis(mu-5,7-dimethyl-1,2,4-
triazolo(1,5-a)pyrimidine)disilver(i))
;
_chemical_name_systematic
;
[bis(μ-trifluoromethylsulfonate)-bis(μ-5,7-dimethyl-1,2,4-
triazolo[1,5-a]pyrimidine)disilver(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.984(7)
_cell_angle_beta                 94.541(7)
_cell_angle_gamma                112.430(8)
_cell_formula_units_Z            2
_cell_length_a                   8.3689(2)
_cell_length_b                   8.6550(2)
_cell_length_c                   9.0743(6)
_cell_measurement_reflns_used    69702
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      52.2
_cell_measurement_theta_min      3.2
_cell_volume                     602.09(6)
_computing_cell_refinement       'Fsproc, CrystalClear (Rigaku, 2007)'
_computing_data_collection       'd*trek, CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'Fsproc, CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-axis Spider Image plate detector'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Loop
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55683
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         3.23
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.8327
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0244
_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)+(0.0163P)²+0.6612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                4237
_reflns_number_total             4585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10603a.txt
_cod_data_source_block           AC43
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic 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        602.09(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7017151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ag Ag 0.305239(15) 0.399819(16) 0.465250(13) 0.01730(4) Uani 1 1 d .
N1 N 0.66482(19) 0.83090(19) 0.12436(17) 0.0200(3) Uani 1 1 d .
C2 C 0.7299(2) 0.8133(2) 0.2566(2) 0.0201(3) Uani 1 1 d .
H21 H 0.8405 0.8898 0.3028 0.024 Uiso 1 1 calc R
N3 N 0.62892(17) 0.67896(18) 0.32278(15) 0.0167(2) Uani 1 1 d .
C3A C 0.4873(2) 0.6061(2) 0.22440(17) 0.0143(3) Uani 1 1 d .
N4 N 0.34237(17) 0.46952(17) 0.23496(15) 0.0148(2) Uani 1 1 d .
C5 C 0.2195(2) 0.4213(2) 0.11843(18) 0.0162(3) Uani 1 1 d .
C51 C 0.0594(2) 0.2681(2) 0.1246(2) 0.0214(3) Uani 1 1 d .
H51A H 0.0165 0.2733 0.2215 0.032 Uiso 1 1 calc R
H51B H 0.0867 0.1679 0.1109 0.032 Uiso 1 1 calc R
H51C H -0.0302 0.2623 0.0455 0.032 Uiso 1 1 calc R
C6 C 0.2392(2) 0.5104(2) -0.00849(18) 0.0182(3) Uani 1 1 d .
H61 H 0.1502 0.4708 -0.0900 0.022 Uiso 1 1 calc R
C7 C 0.3840(2) 0.6527(2) -0.01610(17) 0.0172(3) Uani 1 1 d .
C71 C 0.4153(3) 0.7626(2) -0.1386(2) 0.0232(3) Uani 1 1 d .
H71A H 0.4045 0.8680 -0.1052 0.035 Uiso 1 1 calc R
H71B H 0.3293 0.7053 -0.2248 0.035 Uiso 1 1 calc R
H71C H 0.5326 0.7871 -0.1664 0.035 Uiso 1 1 calc R
N8 N 0.50810(18) 0.69569(18) 0.10368(15) 0.0160(2) Uani 1 1 d .
S S 0.12324(5) 0.72124(5) 0.42754(4) 0.01527(7) Uani 1 1 d .
O11 O 0.01579(16) 0.77724(17) 0.51710(15) 0.0228(2) Uani 1 1 d .
O12 O 0.25063(18) 0.67575(17) 0.50953(15) 0.0240(3) Uani 1 1 d .
O13 O 0.0326(2) 0.6094(2) 0.29673(17) 0.0325(3) Uani 1 1 d .
C11 C 0.2554(3) 0.9130(3) 0.3525(3) 0.0293(4) Uani 1 1 d .
F11 F 0.1558(2) 0.9677(2) 0.2662(2) 0.0626(6) Uani 1 1 d .
F12 F 0.3449(2) 1.03526(17) 0.4571(2) 0.0551(5) Uani 1 1 d .
F13 F 0.36797(19) 0.88628(18) 0.26820(18) 0.0407(3) 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'
Ag Ag -0.8971 1.1015 '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'
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'
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
N3 Ag N4 155.91(5) 2_666 .
N3 Ag O11 88.87(5) 2_666 2_566
N4 Ag O11 110.23(5) . 2_566
N3 Ag O12 110.30(5) 2_666 .
N4 Ag O12 84.81(5) . .
O11 Ag O12 90.68(4) 2_566 .
N3 Ag Ag 76.19(4) 2_666 2_666
N4 Ag Ag 85.47(4) . 2_666
O11 Ag Ag 164.28(3) 2_566 2_666
O12 Ag Ag 89.98(3) . 2_666
C2 N1 N8 101.64(13) . .
N1 C2 N3 115.96(15) . .
N1 C2 H21 122.0 . .
N3 C2 H21 122.0 . .
C3A N3 C2 103.38(13) . .
C3A N3 Ag 129.49(11) . 2_666
C2 N3 Ag 127.07(11) . 2_666
N3 C3A N4 128.69(14) . .
N3 C3A N8 108.64(14) . .
N4 C3A N8 122.67(14) . .
C5 N4 C3A 116.50(14) . .
C5 N4 Ag 126.31(11) . .
C3A N4 Ag 114.59(10) . .
N4 C5 C6 121.83(15) . .
N4 C5 C51 117.95(15) . .
C6 C5 C51 120.22(15) . .
C5 C51 H51A 109.5 . .
C5 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C5 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C7 C6 C5 121.33(15) . .
C7 C6 H61 119.3 . .
C5 C6 H61 119.3 . .
N8 C7 C6 115.03(14) . .
N8 C7 C71 118.51(15) . .
C6 C7 C71 126.45(15) . .
C7 C71 H71A 109.5 . .
C7 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C7 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C7 N8 C3A 122.58(14) . .
C7 N8 N1 127.04(14) . .
C3A N8 N1 110.37(13) . .
O13 S O12 114.80(9) . .
O13 S O11 115.20(9) . .
O12 S O11 115.39(8) . .
O13 S C11 103.13(11) . .
O12 S C11 103.25(9) . .
O11 S C11 102.47(8) . .
S O11 Ag 123.38(8) . 2_566
S O12 Ag 127.46(8) . .
F12 C11 F13 107.70(18) . .
F12 C11 F11 107.59(19) . .
F13 C11 F11 106.94(18) . .
F12 C11 S 112.48(16) . .
F13 C11 S 111.12(13) . .
F11 C11 S 110.76(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N3 2.1839(14) 2_666
Ag N4 2.2277(13) .
Ag O11 2.5598(13) 2_566
Ag O12 2.6081(13) .
Ag Ag 3.0398(4) 2_666
N1 C2 1.321(2) .
N1 N8 1.373(2) .
C2 N3 1.362(2) .
C2 H21 0.9500 .
N3 C3A 1.335(2) .
N3 Ag 2.1839(14) 2_666
C3A N4 1.348(2) .
C3A N8 1.370(2) .
N4 C5 1.337(2) .
C5 C6 1.416(2) .
C5 C51 1.491(2) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C6 C7 1.369(2) .
C6 H61 0.9500 .
C7 N8 1.367(2) .
C7 C71 1.487(2) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
S O13 1.4349(14) .
S O12 1.4424(13) .
S O11 1.4483(13) .
S C11 1.821(2) .
O11 Ag 2.5598(13) 2_566
C11 F12 1.314(3) .
C11 F13 1.335(2) .
C11 F11 1.335(3) .
