Dinuclear silver(i) complexes for the design of metal-ligand networks based on triazolopyrimidines.
Caballero, Ana B.; Maclaren, Jana K.; Rodríguez-Diéguez, Antonio; Vidal, Isaac; Dobado, Jose A.; Salas, Juan M.; Janiak, Christoph; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11845–11855; doi:10.1039/c1dt10603a

data_7017147
_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(\m-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       '\w 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   '(<i>ABSCOR</i>; 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/[\s^2^(Fo^2^)+(0.0095P)^2^+0.5767P] where P=(Fo^2^+2Fc^2^)/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