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_4322851
_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-amino-4,6-dimethylpyrimidine in EtOH'
_chemical_formula_moiety         (C7H7AgO3S)2(C6H9N3)3
_chemical_formula_structural     '[(C7H7AgO3S)2(C6H9N3)3]n'
_chemical_formula_sum            'C32 H41 Ag2 N9 O6 S2'
_chemical_formula_weight         927.6
_chemical_name_common
'silver p-toluenesulfonate:2-amino-4,6-dimethylpyrimidine adduct '
_chemical_name_systematic
'Silver(I) p-toluenesulfonate: 2-amino-4,6-dimethylpyrimidine(2:3)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.312(6)
_cell_length_b                   10.6500(10)
_cell_length_c                   17.565(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     3732.4(16)
_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       CAD4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3425
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.04
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            pale_brown
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.735
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       x,y,z
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.998
_refine_ls_goodness_of_fit_obs   1.037
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_restrained_S_obs      1.037
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_obs          0.0411
_refine_ls_shift/esd_max         -0.662
_refine_ls_shift/esd_mean        0.079
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+15.1594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1273
_refine_ls_wR_factor_obs         0.1151
_reflns_number_observed          2530
_reflns_number_total             3285
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9706461_5.cif
_cod_data_source_block           1095_AGPADP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+15.1594P] 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^)+(0.0734P)^2^+15.1594P] 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        3732.3(15)
_cod_database_code               4322851