Nitrogen Base Adducts with Silver(I) p-Toluenesulfonate: Syntheses and Single Crystal X-ray Characterizations of the Adducts with Pyridine (1:1), 2-Aminopyridine (1:2), 2-Aminopyrimidine (1:1), 4,6-Dimethyl-2-aminopyrimidine (2:3), and 3-Aminobenzoic Acid (1:2) and the Crystal Structure of the Parent Silver(I) p-Toluenesulfonate
Graham Smith; Brett A. Cloutt; Daniel E. Lynch; Karl A. Byriel; Colin H. L. Kennard; Inorganic Chemistry 37 (1998) 3236–3242; doi:10.1021/ic9706461

data_4322849
_publ_section_title
;
 Nitrogen Base Adducts with Silver(I) p-Toluenesulfonate: Syntheses and
 Single Crystal X-ray Characterizations of the Adducts with Pyridine
 (1:1), 2-Aminopyridine (1:2), 2-Aminopyrimidine (1:1),
 4,6-Dimethyl-2-aminopyrimidine (2:3), and 3-Aminobenzoic Acid (1:2) and
 the Crystal Structure of the Parent Silver(I) p-Toluenesulfonate
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3236
_journal_page_last               3242
_journal_paper_doi               10.1021/ic9706461
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source
'From silver p-toluenesulfonate and 2-aminopyridine in ethanol '
_chemical_formula_moiety         (C7H7AgO3S)(C5H6N2)2
_chemical_formula_structural     '[(C7H7AgO3S)(C5H6N2)2]2'
_chemical_formula_sum            'C17 H19 Ag N4 O3 S'
_chemical_formula_weight         467.29
_chemical_name_common
'silver p-toluenesulfonate: 2-aminopyridine adduct'
_chemical_name_systematic
'Silver(I) p-toluenesulfonate: 2-aminopyridine (1:2)'
_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
_cell_angle_alpha                104.89(2)
_cell_angle_beta                 90.20(2)
_cell_angle_gamma                99.94(2)
_cell_formula_units_Z            2
_cell_length_a                   8.635(3)
_cell_length_b                   10.434(3)
_cell_length_c                   11.138(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     954.0(5)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1989)'
_computing_data_reduction        'DIFDAT Xtal3.2 1992'
_computing_molecular_graphics    'PLUTON-92 (Spek, 1992)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'CAD4 microVAX controlled'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3595
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.89
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  '2 hours'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       plates
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0972(27)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.033
_refine_ls_hydrogen_treatment    x,y,z,U(iso)
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.033
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         -1.179
_refine_ls_shift/esd_mean        0.171
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0470P)^2^+0.1317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0709
_refine_ls_wR_factor_obs         0.0653
_reflns_number_observed          2806
_reflns_number_total             3348
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9706461_3.cif
_cod_data_source_block           1133AGPOAP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0470P)^2^+0.1317P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0470P)^2^+0.1317P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        954.1(5)
_cod_database_code               4322849