#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:00:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179875 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/71/7017147.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_7017147
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         'C18 H20 Ag2 N12, 2(B F4)'
_chemical_formula_sum            'C18 H20 Ag2 B2 F8 N12'
_chemical_formula_weight         793.82
_chemical_name_common
;
(tetrakisacetonitrile-bis(mu-1,2,4-triazolo(1,5-
a)pyrimidine)disilver(i)) bis(tetrafluoroborate)
;
_chemical_name_systematic
;
[tetrakisacetonitrile-bis(μ-1,2,4-triazolo[1,5-a]pyrimidine)disilver(I)]
bis(tetrafluoroborate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                110.016(8)
_cell_angle_beta                 99.817(7)
_cell_angle_gamma                91.442(6)
_cell_formula_units_Z            1
_cell_length_a                   6.2201(2)
_cell_length_b                   10.6272(2)
_cell_length_c                   11.5588(8)
_cell_measurement_reflns_used    61337
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      45.8
_cell_measurement_theta_min      3.4
_cell_volume                     704.51(7)
_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      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-axis Spider Image plate detector'
_diffrn_measurement_method       'ω 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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33624
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.8725
_exptl_absorpt_correction_T_min  0.7567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         5349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0260
_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)+(0.0095P)²+0.5767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                4679
_reflns_number_total             5349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10603a.txt
_cod_data_source_block           AC15
_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        704.51(6)
_cod_database_code               7017147
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 0.830421(19) 0.387818(12) 0.405267(12) 0.01624(3) Uani 1 1 d .
N1 N 0.7546(2) 0.91121(13) 0.51574(13) 0.0186(3) Uani 1 1 d .
C2 C 0.9360(2) 0.86510(15) 0.55821(15) 0.0180(3) Uani 1 1 d .
H21 H 1.0624 0.9231 0.6071 0.022 Uiso 1 1 calc R
N3 N 0.9291(2) 0.72889(12) 0.52703(12) 0.0143(2) Uani 1 1 d .
C3A C 0.7274(2) 0.68630(14) 0.45974(13) 0.0128(2) Uani 1 1 d .
N4 N 0.6326(2) 0.55981(12) 0.40569(12) 0.0139(2) Uani 1 1 d .
C5 C 0.4266(2) 0.54631(15) 0.34491(14) 0.0159(3) Uani 1 1 d .
H51 H 0.3542 0.4583 0.3056 0.019 Uiso 1 1 calc R
C6 C 0.3103(2) 0.65561(15) 0.33570(14) 0.0163(3) Uani 1 1 d .
H61 H 0.1626 0.6408 0.2922 0.020 Uiso 1 1 calc R
C7 C 0.4116(2) 0.78317(15) 0.38988(14) 0.0162(3) Uani 1 1 d .
H71 H 0.3395 0.8592 0.3841 0.019 Uiso 1 1 calc R
N8 N 0.6207(2) 0.79507(12) 0.45228(12) 0.0140(2) Uani 1 1 d .
N11 N 0.9394(3) 0.35868(19) 0.19869(16) 0.0375(4) Uani 1 1 d .
C11 C 0.8559(3) 0.36883(19) 0.10715(17) 0.0262(3) Uani 1 1 d .
C12 C 0.7492(3) 0.3822(2) -0.00966(18) 0.0331(4) Uani 1 1 d .
H121 H 0.5915 0.3577 -0.0236 0.050 Uiso 1 1 calc R
H122 H 0.8100 0.3224 -0.0793 0.050 Uiso 1 1 calc R
H123 H 0.7742 0.4754 -0.0048 0.050 Uiso 1 1 calc R
N21 N 0.5149(2) 0.22252(15) 0.30291(15) 0.0279(3) Uani 1 1 d .
C21 C 0.4065(3) 0.14194(18) 0.22132(17) 0.0253(3) Uani 1 1 d .
C22 C 0.2670(4) 0.0393(2) 0.1154(2) 0.0446(6) Uani 1 1 d .
H221 H 0.3514 -0.0366 0.0806 0.067 Uiso 1 1 calc R
H222 H 0.2130 0.0773 0.0508 0.067 Uiso 1 1 calc R
H223 H 0.1425 0.0083 0.1435 0.067 Uiso 1 1 calc R
F1 F 0.23263(18) 0.32109(10) 0.79326(10) 0.0282(2) Uani 1 1 d .
F2 F -0.01278(18) 0.14924(11) 0.77067(12) 0.0349(3) Uani 1 1 d .
F3 F 0.3482(2) 0.11608(12) 0.78015(13) 0.0380(3) Uani 1 1 d .
F4 F 0.2283(2) 0.24631(14) 0.95427(11) 0.0395(3) Uani 1 1 d .
B B 0.2006(3) 0.20728(19) 0.82458(18) 0.0201(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'
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'
N N 0.0061 0.0033 '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 159.12(5) 2_766 .
N3 Ag N21 102.45(5) 2_766 .
N4 Ag N21 92.84(5) . .
N3 Ag N11 98.93(6) 2_766 .
N4 Ag N11 94.71(6) . .
N21 Ag N11 91.59(6) . .
N3 Ag Ag 78.52(3) 2_766 2_766
N4 Ag Ag 83.04(3) . 2_766
N21 Ag Ag 164.87(4) . 2_766
N11 Ag Ag 103.23(4) . 2_766
C2 N1 N8 101.92(12) . .
N1 C2 N3 115.55(14) . .
N1 C2 H21 122.2 . .
N3 C2 H21 122.2 . .
C3A N3 C2 103.30(12) . .
C3A N3 Ag 127.97(10) . 2_766
C2 N3 Ag 128.12(10) . 2_766
N3 C3A N4 128.59(13) . .
N3 C3A N8 108.96(12) . .
N4 C3A N8 122.45(13) . .
C5 N4 C3A 115.90(12) . .
C5 N4 Ag 124.02(10) . .
C3A N4 Ag 119.78(9) . .
N4 C5 C6 123.48(14) . .
N4 C5 H51 118.3 . .
C6 C5 H51 118.3 . .
C7 C6 C5 119.48(13) . .
C7 C6 H61 120.3 . .
C5 C6 H61 120.3 . .
N8 C7 C6 116.20(13) . .
N8 C7 H71 121.9 . .
C6 C7 H71 121.9 . .
C7 N8 C3A 122.48(13) . .
C7 N8 N1 127.26(12) . .
C3A N8 N1 110.27(12) . .
C11 N11 Ag 135.01(16) . .
N11 C11 C12 179.8(2) . .
C11 C12 H121 109.5 . .
C11 C12 H122 109.5 . .
H121 C12 H122 109.5 . .
C11 C12 H123 109.5 . .
H121 C12 H123 109.5 . .
H122 C12 H123 109.5 . .
C21 N21 Ag 155.29(15) . .
N21 C21 C22 179.3(2) . .
C21 C22 H221 109.5 . .
C21 C22 H222 109.5 . .
H221 C22 H222 109.5 . .
C21 C22 H223 109.5 . .
H221 C22 H223 109.5 . .
H222 C22 H223 109.5 . .
F3 B F4 110.37(14) . .
F3 B F2 109.80(15) . .
F4 B F2 109.25(15) . .
F3 B F1 110.02(14) . .
F4 B F1 108.76(15) . .
F2 B F1 108.60(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N3 2.1786(12) 2_766
Ag N4 2.2281(12) .
Ag N21 2.4393(15) .
Ag N11 2.5127(16) .
Ag Ag 3.0868(4) 2_766
N1 C2 1.3260(19) .
N1 N8 1.3692(18) .
C2 N3 1.3644(19) .
C2 H21 0.9500 .
N3 C3A 1.3351(18) .
N3 Ag 2.1786(12) 2_766
C3A N4 1.3433(19) .
C3A N8 1.3679(17) .
N4 C5 1.3305(18) .
C5 C6 1.409(2) .
C5 H51 0.9500 .
C6 C7 1.367(2) .
C6 H61 0.9500 .
C7 N8 1.3556(18) .
C7 H71 0.9500 .
N11 C11 1.138(2) .
C11 C12 1.454(3) .
C12 H121 0.9800 .
C12 H122 0.9800 .
C12 H123 0.9800 .
N21 C21 1.131(2) .
C21 C22 1.455(3) .
C22 H221 0.9800 .
C22 H222 0.9800 .
C22 H223 0.9800 .
F1 B 1.395(2) .
F2 B 1.394(2) .
F3 B 1.382(2) .
F4 B 1.390(2) .
