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_7017152
_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         'C5 H4 Ag N4 O0.12, F6 P'
_chemical_formula_sum            'C5 H4 Ag F6 N4 O0.12 P'
_chemical_formula_weight         374.91
_chemical_name_common
;
catena-(bis(mu-1,2,4-triazolo(1,5-a)pyrimidine)disilver(i))
bis(hexafluorophosphate) hexahydrate
;
_chemical_name_systematic
;
catena-[bis(\m-1,2,4-triazolo[1,5-a]pyrimidine)disilver(I)]
bis(hexafluorophosphate) hexahydrate
;
_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            18
_cell_length_a                   26.0272(3)
_cell_length_b                   26.0272(3)
_cell_length_c                   11.0746(2)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.578
_cell_volume                     6497.01(16)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '\w scans and \f scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3592
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.9262
_exptl_absorpt_correction_T_min  0.8921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3222
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;

Nr of gridpoints at least 1.20 Ang. from nearest vdWaals
Surface= 167508

N: Total Potential Solvent Accessible Void Vol ..2244.3 Ang^3^
N: Water Count / Cell = 54 - To be included in D(calc),
F000 and Mol.Wght.
;
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0296P)^2^+12.7529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                3041
_reflns_number_total             3592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10603a.txt
_cod_data_source_block           acad
_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_sg_symbol_H-M      'R -3'
_cod_database_code               7017152
_platon_calc_solv_details
;
Note: Expected volumes for solvent molecules are:
A hydrogen bonded H2O-molecule 40 Ang^3^

rea #GridPoint VolPerc. Vol(A^3^) X(av) Y(av) Z(av)
1 120136[ 55980] 11 747[ 347.9] 0.000 0.000-0.010

2 120136[ 55980] 11 747[ 347.9] 0.333 0.667-0.066

3 120136[ 55980] 11 747[ 347.9] 0.667 0.333 0.042

Each of the three solvent accessible voids of 747 Ang^3^
fits 18 water molecules
The voids fit a total of 54 water molecules per cell
;