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_4312922
_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            'C12.5 H11 Ag Cl N4 O6'
_chemical_formula_weight         456.57
_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                71.1410(10)
_cell_angle_beta                 77.3350(10)
_cell_angle_gamma                81.5370(10)
_cell_formula_units_Z            4
_cell_length_a                   8.4894(5)
_cell_length_b                   13.9092(8)
_cell_length_c                   14.1596(8)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.356
_cell_measurement_theta_min      2.468
_cell_volume                     1538.44(15)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.624 (Bruker, 1998)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            14283
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  0.6939
_exptl_absorpt_correction_T_min  0.5702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1998)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                4666
_reflns_number_total             6303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0204225_2.cif
_cod_data_source_block           compound2
_cod_original_formula_sum        'C12.50 H11 Ag Cl N4 O6'
_cod_database_code               4312922