Solvation Effects on the Stability of Silver(I) Complexes with Pyridine-Containing Ligands Studied by Thermodynamic and DFT Methods
Silvia Del Piero; Rosalisa Fedele; Andrea Melchior; Roberto Portanova; Marilena Tolazzi; Ennio Zangrando; Inorganic Chemistry 46 (2007) 4683–4691; doi:10.1021/ic070124d

data_4308144
_publ_section_title
;
Solvation Effects on the Stability of Silver(I) Complexes with
Pyridine-Containing Ligands Studied by Thermodynamic and DFT Methods
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4683
_journal_page_last               4691
_journal_paper_doi               10.1021/ic070124d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C24 H26 Ag2 N6 2+, 2(Cl O4 1-)'
_chemical_formula_sum            'C24 H26 Ag2 Cl2 N6 O8'
_chemical_formula_weight         813.15
_chemical_name_systematic
;
 ?
 bis[bis(2-pyridylmethyl)amine-N,N')-silver(I)] diperchlorate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.666(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.768(5)
_cell_length_b                   13.363(3)
_cell_length_c                   20.343(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5872(2)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83587
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.6997
_exptl_absorpt_correction_T_min  0.5028
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0603
_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 w=1/[\s^2^(Fo^2^)+(0.1470P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                3057
_reflns_number_total             5711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070124d-file003.cif
_cod_data_source_block           melc2c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4308144