Syntheses and characterization of dinuclear and tetranuclear AgI supramolecular complexes generated from symmetric and asymmetric molecular clips containing oxadiazole rings
Jin, Guoxia; Ji, Yuqi; Wang, Teng; Sun, Yanyan; Li, Yulong; Zhu, Guiying; Ma, Jianping; Acta Crystallographica Section C Structural Chemistry 75 (2019) –; doi:10.1107/S2053229619011744

data_2021763
_publ_section_title
;
 Syntheses and characterization of dinuclear and tetranuclear AgI
 supramolecular complexes generated from symmetric and asymmetric
 molecular clips containing oxadiazole rings
;
_journal_coeditor_code           YF3187
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229619011744
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ag2 (C2 F3 O2)2 (C12 H8 N4 O1)2]'
_chemical_formula_moiety         'C28 H16 Ag2 F6 N8 O6'
_chemical_formula_sum            'C28 H16 Ag2 F6 N8 O6'
_chemical_formula_weight         890.23
_chemical_name_systematic
;
<i>catena</i>-Poly[[di-\m-trifluoroacetato-disilver(I)]-bis[\m-2,5-\
bis(pyridin-3-yl)-1,3,4-oxadiazole]]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                78.970(16)
_cell_angle_beta                 82.579(14)
_cell_angle_gamma                72.591(16)
_cell_formula_units_Z            1
_cell_length_a                   7.4159(12)
_cell_length_b                   9.5352(18)
_cell_length_c                   11.158(2)
_cell_measurement_reflns_used    2345
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7620
_cell_measurement_theta_min      9.7910
_cell_volume                     736.8(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.9931
_diffrn_measured_fraction_theta_max 0.5662
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4467
_diffrn_reflns_theta_full        67.06
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.05
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.328
_refine_ls_extinction_coef       0.0077(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0613
_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^)+(0.1341P)^2^+0.9025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                2460
_reflns_number_total             2606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yf3187sup1.cif
_cod_data_source_block           exp_3343
_cod_database_code               2021763
_cod_database_fobs_code 2021763