Bis(2-aminopyrimidine)silver(I) trifluoromethanesulfonate hemihydrate
Zhu, Hai-Liang; Yang, Song; Ma, Ji-Long; Qiu, Xiao-Yang; Sun, Lin; Shao, Si-Chang; Acta Crystallographica Section E 59 (2003) m1046–m1047; doi:10.1107/S1600536803022141

data_2202999
_publ_section_title
;
 Bis(2-aminopyrimidine)silver(I) trifluoromethanesulfonate hemihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1046
_journal_page_last               m1047
_journal_paper_doi               10.1107/S1600536803022141
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ag (C4 H5 N3)2] (C F3 O3 S), 0.5H2 O'
_chemical_formula_moiety         'C8 H10 Ag N6 1+, C F3 O3 S 1-, 0.5H2 O'
_chemical_formula_sum            'C9 H11 Ag F3 N6 O3.5 S'
_chemical_formula_weight         456.17
_chemical_name_systematic
;
Bis(2-aminopyrimidine)silver(I) trifluoromethylsulfonate hemihydrate
;
_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-97
_cell_angle_alpha                113.67(3)
_cell_angle_beta                 105.12(3)
_cell_angle_gamma                96.20(3)
_cell_formula_units_Z            4
_cell_length_a                   10.194(2)
_cell_length_b                   13.112(3)
_cell_length_c                   13.173(3)
_cell_measurement_reflns_used    6425
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.53
_cell_volume                     1511.1(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6831
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.122
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0538P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                4440
_reflns_number_total             5758
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6119.cif
_cod_data_source_block           I
_cod_original_cell_volume        1511.1(6)
_cod_database_code               2202999
_cod_database_fobs_code          2202999