Experimental and theoretical evidence of unsupported Ag–Ag interactions in complexes with triazine-based ligands. Subtle effects of the symmetry of the triazine substituents
Pilar Carranza, M.; Manzano, Blanca R.; Jalón, Félix A.; Rodríguez, Ana M.; Santos, Lucía; Moreno, Miquel; New Journal of Chemistry 37 (2013) 3183–; doi:10.1039/c3nj00738c

data_7053204
_publ_section_title
;
 Experimental and theoretical evidence of unsupported Ag--Ag interactions
 in complexes with triazine-based ligands. Subtle effects of the symmetry
 of the triazine substituents
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3183
_journal_paper_doi               10.1039/c3nj00738c
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         '(C18 H24 Ag F3 N8 O3 S)2'
_chemical_formula_sum            'C36 H48 Ag2 F6 N16 O6 S2'
_chemical_formula_weight         1194.76
_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                91.920(4)
_cell_angle_beta                 103.279(3)
_cell_angle_gamma                99.284(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4378(19)
_cell_length_b                   13.969(3)
_cell_length_c                   17.639(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2227.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10998
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.8399
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0378P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                8247
_reflns_number_total             10998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00738c.txt
_cod_data_source_block           2b
_cod_original_cell_volume        2227.5(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053204