Synthesis and Characterization of New Coordination Polymers Generated from Oxadiazole-Containing Organic Ligands and Inorganic Silver(I) Salts
Yu-Bin Dong; Jian-Ping Ma; Ru-Qi Huang; Mark D. Smith; Hans-Conrad zur Loye; Inorganic Chemistry 42 (2003) 294–300; doi:10.1021/ic0204225

data_4312921
_publ_section_title
;
 Synthesis and Characterization of New Coordination Polymers Generated
 from Oxadiazole-Containing Organic Ligands and Inorganic Silver(I) Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              294
_journal_page_last               300
_journal_paper_doi               10.1021/ic0204225
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C13 H8 Ag F3 N4 O4 S'
_chemical_formula_weight         481.16
_chemical_name_systematic
;
  ?
;
_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                116.7300(10)
_cell_angle_beta                 94.6890(10)
_cell_angle_gamma                108.7540(10)
_cell_formula_units_Z            4
_cell_length_a                   10.1231(7)
_cell_length_b                   13.8340(10)
_cell_length_c                   13.9284(10)
_cell_measurement_reflns_used    5680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.360
_cell_measurement_theta_min      2.216
_cell_volume                     1589.4(2)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.624 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14738
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.7728
_exptl_absorpt_correction_T_min  0.5455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0083(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
  [0.00000+1.00000exp(1.80(sin\q/\l)^2^)]/
    [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0333P)^2^+0.0000sin\q/\l]
  where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                5022
_reflns_number_total             6498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0204225_1.cif
_cod_data_source_block           compound1
_cod_database_code               4312921