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_4322852
_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 3-aminobenzoic acid in EtOH'
_chemical_formula_moiety         (C7H7AgO3S)(C7H7NO2)2
_chemical_formula_structural     '[(C7H7AgO3S)(C7H7NO2)2]2'
_chemical_formula_sum            'C21 H21 Ag N2 O7 S'
_chemical_formula_weight         553.33
_chemical_melting_point          470(4)
_chemical_name_common
'silver(I) p-toluenesulfonate: 3-aminobenzoic acid adduct '
_chemical_name_systematic
'Silver(I) p-toluenesulfonate: 3-aminobenzoic acid (1:2)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 104.413(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.006(2)
_cell_length_b                   31.675(8)
_cell_length_c                   8.803(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2162.1(9)
_computing_cell_refinement       'CAD4 (Enraf Nonius, 1989) '
_computing_data_collection       'CAD4 (Enraf Nonius, 1989) '
_computing_data_reduction        'DIFDAT  Xtal 3.2, 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       'Enraf Nonius CAD-4 '
_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  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4049
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.39
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            pale_brown
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0048(6)
_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   1.051
_refine_ls_goodness_of_fit_obs   1.028
_refine_ls_hydrogen_treatment    x,y,z,U(iso)
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.812
_refine_ls_restrained_S_obs      1.028
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_obs          0.0281
_refine_ls_shift/esd_max         -0.024
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0489P)^2^+1.6121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1472
_refine_ls_wR_factor_obs         0.0747
_reflns_number_observed          3044
_reflns_number_total             3762
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9706461_6.cif
_cod_data_source_block           1017agtmab
_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^)+(
0.0489P)^2^+1.6121P] 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^)+( 0.0489P)^2^+1.6121P] 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               4322852