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_4322850
_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(I) p-toluenesulfonate and 2-aminopyrimidine in ethanol '
_chemical_formula_moiety         (C7H7AgO3S)(C4H5N3)
_chemical_formula_structural     '[(C7H7AgO3S)(C4H5N3)]n'
_chemical_formula_sum            'C11 H12 Ag N3 O3 S'
_chemical_formula_weight         374.17
_chemical_name_common
'silver(I) p-toluenesulfonate: 2-aminopyrimidine adduct'
_chemical_name_systematic
'Silver(I) p-toluenesulfonate: 2-aminopyrimidine (1:1)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.535(2)
_cell_length_b                   7.3440(8)
_cell_length_c                   26.134(12)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     1254.2(7)
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            2416
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.56
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  '2 hours'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            pale_brown
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_description       'pseudo-hexagonal prisms '
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0031(10)
_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   1.289
_refine_ls_goodness_of_fit_obs   1.376
_refine_ls_hydrogen_treatment    x,y,z
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.289
_refine_ls_restrained_S_obs      1.376
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_obs          0.0650
_refine_ls_shift/esd_max         -0.151
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0721P)^2^+30.1524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2365
_refine_ls_wR_factor_obs         0.2307
_reflns_number_observed          1869
_reflns_number_total             2208
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9706461_4.cif
_cod_data_source_block           1109agtap
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0721P)^2^+30.1524P] 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^)+( 0.0721P)^2^+30.1524P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322850