#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:00:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179875 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/71/7017148.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_7017148
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(Cl O4)'
_chemical_formula_sum            'C18 H20 Ag2 Cl2 N12 O8'
_chemical_formula_weight         819.10
_chemical_name_common
;
(tetrakisacetonitrile-bis(mu-1,2,4-triazolo(1,5-
a)pyrimidine)disilver(i)) bis(perchlorate)
;
_chemical_name_systematic
;
[tetrakisacetonitrile-bis(μ-1,2,4-triazolo[1,5-a]pyrimidine)disilver(I)]
bis(perchlorate)
;
_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                110.093(8)
_cell_angle_beta                 100.489(7)
_cell_angle_gamma                90.426(6)
_cell_formula_units_Z            1
_cell_length_a                   6.32530(10)
_cell_length_b                   10.7545(2)
_cell_length_c                   11.5478(8)
_cell_measurement_reflns_used    58005
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      41.1
_cell_measurement_theta_min      3.2
_cell_volume                     723.32(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      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73832
_diffrn_reflns_theta_full        41.13
_diffrn_reflns_theta_max         41.13
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.8692
_exptl_absorpt_correction_T_min  0.7296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.585
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         9586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0485
_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)+(0.0299P)²+1.5795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                7488
_reflns_number_total             9586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10603a.txt
_cod_data_source_block           AC84
_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        723.32(5)
_cod_database_code               7017148
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 0.83137(2) 0.390209(15) 0.405003(16) 0.01971(4) Uani 1 1 d .
N11 N 0.9528(5) 0.3690(3) 0.2034(2) 0.0412(6) Uani 1 1 d .
C11 C 0.8647(4) 0.3754(3) 0.1107(3) 0.0324(5) Uani 1 1 d .
C12 C 0.7517(6) 0.3857(4) -0.0072(3) 0.0467(8) Uani 1 1 d .
H12A H 0.8003 0.4694 -0.0136 0.070 Uiso 1 1 calc R
H12B H 0.5961 0.3836 -0.0092 0.070 Uiso 1 1 calc R
H12C H 0.7828 0.3110 -0.0779 0.070 Uiso 1 1 calc R
N21 N 0.5230(4) 0.2291(2) 0.2980(2) 0.0323(4) Uani 1 1 d .
C21 C 0.4086(4) 0.1499(2) 0.2202(2) 0.0280(4) Uani 1 1 d .
C22 C 0.2606(6) 0.0500(3) 0.1206(3) 0.0433(7) Uani 1 1 d .
H22A H 0.1658 0.0927 0.0709 0.052 Uiso 1 1 calc R
H22B H 0.1734 0.0035 0.1574 0.052 Uiso 1 1 calc R
H22C H 0.3423 -0.0138 0.0662 0.052 Uiso 1 1 calc R
N1 N 0.7522(3) 0.90890(18) 0.5216(2) 0.0232(3) Uani 1 1 d .
C2 C 0.9330(3) 0.8617(2) 0.5612(2) 0.0222(4) Uani 1 1 d .
H21 H 1.0583 0.9178 0.6091 0.027 Uiso 1 1 calc R
N3 N 0.9273(3) 0.72709(17) 0.52883(16) 0.0176(3) Uani 1 1 d .
C3A C 0.7278(3) 0.68667(18) 0.46390(18) 0.0153(3) Uani 1 1 d .
N4 N 0.6344(3) 0.56270(16) 0.40913(16) 0.0157(3) Uani 1 1 d .
C5 C 0.4303(3) 0.55088(19) 0.34967(19) 0.0182(3) Uani 1 1 d .
H51 H 0.3598 0.4643 0.3098 0.022 Uiso 1 1 calc R
C6 C 0.3129(3) 0.6595(2) 0.3426(2) 0.0192(3) Uani 1 1 d .
H61 H 0.1667 0.6459 0.2999 0.023 Uiso 1 1 calc R
C7 C 0.4125(3) 0.7855(2) 0.3983(2) 0.0195(3) Uani 1 1 d .
H71 H 0.3401 0.8615 0.3944 0.023 Uiso 1 1 calc R
N8 N 0.6197(3) 0.79520(16) 0.45902(17) 0.0174(3) Uani 1 1 d .
Cl Cl 0.20575(8) 0.20693(5) 0.82528(5) 0.02404(9) Uani 1 1 d .
O1 O -0.0112(3) 0.1475(2) 0.7700(3) 0.0439(5) Uani 1 1 d .
O2 O 0.2367(5) 0.2517(3) 0.9599(2) 0.0511(6) Uani 1 1 d .
O3 O 0.2341(4) 0.32122(19) 0.78922(19) 0.0332(4) Uani 1 1 d .
O4 O 0.3596(4) 0.1136(2) 0.7795(3) 0.0486(6) 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'
Cl Cl 0.1484 0.1585 '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'
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 158.63(6) 2_766 .
N3 Ag N21 103.05(7) 2_766 .
N4 Ag N21 92.94(7) . .
N3 Ag N11 97.48(8) 2_766 .
N4 Ag N11 95.62(8) . .
N21 Ag N11 93.32(9) . .
N3 Ag Ag 78.31(4) 2_766 2_766
N4 Ag Ag 82.84(4) . 2_766
N21 Ag Ag 166.32(6) . 2_766
N11 Ag Ag 100.02(7) . 2_766
C11 N11 Ag 132.3(2) . .
N11 C11 C12 179.1(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C21 N21 Ag 160.2(2) . .
N21 C21 C22 179.2(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C2 N1 N8 101.91(16) . .
N1 C2 N3 115.52(18) . .
N1 C2 H21 122.2 . .
N3 C2 H21 122.2 . .
C3A N3 C2 103.47(16) . .
C3A N3 Ag 127.93(13) . 2_766
C2 N3 Ag 127.85(13) . 2_766
N3 C3A N4 128.93(16) . .
N3 C3A N8 108.98(16) . .
N4 C3A N8 122.09(16) . .
C5 N4 C3A 116.21(16) . .
C5 N4 Ag 123.76(13) . .
C3A N4 Ag 119.73(12) . .
N4 C5 C6 123.64(18) . .
N4 C5 H51 118.2 . .
C6 C5 H51 118.2 . .
C7 C6 C5 119.13(17) . .
C7 C6 H61 120.4 . .
C5 C6 H61 120.4 . .
N8 C7 C6 116.19(17) . .
N8 C7 H71 121.9 . .
C6 C7 H71 121.9 . .
C7 N8 C3A 122.73(17) . .
C7 N8 N1 127.15(16) . .
C3A N8 N1 110.11(15) . .
O2 Cl O4 111.26(16) . .
O2 Cl O1 109.84(16) . .
O4 Cl O1 110.18(15) . .
O2 Cl O3 108.16(14) . .
O4 Cl O3 108.96(14) . .
O1 Cl O3 108.37(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N3 2.1845(16) 2_766
Ag N4 2.2339(15) .
Ag N21 2.436(2) .
Ag N11 2.520(2) .
Ag Ag 3.0987(5) 2_766
N11 C11 1.138(4) .
C11 C12 1.459(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
N21 C21 1.134(3) .
C21 C22 1.448(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
N1 C2 1.324(3) .
N1 N8 1.370(2) .
C2 N3 1.363(3) .
C2 H21 0.9500 .
N3 C3A 1.329(2) .
N3 Ag 2.1845(16) 2_766
C3A N4 1.341(2) .
C3A N8 1.369(2) .
N4 C5 1.330(2) .
C5 C6 1.407(3) .
C5 H51 0.9500 .
C6 C7 1.374(3) .
C6 H61 0.9500 .
C7 N8 1.354(2) .
C7 H71 0.9500 .
Cl O2 1.435(2) .
Cl O4 1.439(2) .
Cl O1 1.445(2) .
Cl O3 1.4464(19) .
