#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:37:59 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1108 $ #$URL: svn://localhost/testcod/cif/1/00/00/1000006.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000006 loop_ _publ_author_name 'Dias, H. V. Rasika' 'Parasar, Devaborniny' 'Yakovenko, Andrey A.' 'Stephens, Peter W.' 'Mu\~noz-Castro, \'Alvaro' 'Vanga, Mukundam' 'Mykhailiuk, Pavel' 'Slobodyanyuk, Evgeniy' _publ_section_title ; In situ studies of reversible solid--gas reactions of ethylene responsive silver pyrazolates ; _journal_issue 6 _journal_name_full 'Chemical Science' _journal_page_first 2019 _journal_page_last 2025 _journal_paper_doi 10.1039/D3SC04182D _journal_volume 15 _journal_year 2024 _chemical_formula_moiety '(C6 Ag F9 N2)3' _chemical_formula_structural '(C6 Ag F9 N2)3' _chemical_formula_sum 'C18 Ag3 F27 N6' _chemical_formula_weight 1136.8 _chemical_name_common ; Silver tri-trifluoromethyl pyrazine ; _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting Triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_update_record ; 2023-06-01 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; _cell_angle_alpha 76.599(9) _cell_angle_beta 72.705(10) _cell_angle_gamma 85.900(9) _cell_formula_units_Z 2 _cell_length_a 10.3875(13) _cell_length_b 10.7481(14) _cell_length_c 13.9603(14) _cell_measurement_temperature 295 _cell_measurement_theta_max 15 _cell_measurement_theta_min 2 _cell_volume 1447.6(3) _computing_cell_refinement 'TOPAS Academic' _computing_data_collection spec _computing_publication_material 'TOPAS Academic' _computing_structure_refinement 'TOPAS Academic' _computing_structure_solution 'TOPAS Academic' _diffrn_ambient_temperature 295 _diffrn_detector 'Varex 4343' _diffrn_measurement_device_type 'area detector' _diffrn_radiation_monochromator 'double crystal Si(311) channel cut' _diffrn_radiation_wavelength 0.45248 _diffrn_source synchrotron _exptl_absorpt_correction_type none _exptl_crystal_colour white _exptl_crystal_density_diffrn 2.608 _exptl_crystal_description powder _pd_block_diffractogram_id AgCF3_d600_C2H460bar-00000_S5 _pd_instr_location ; 17-BMB beamline at APS. ; _pd_meas_scan_method 'area detector' _pd_phase_name AgCF3_trimer_S5 _pd_proc_info_data_reduction GSAS-II _pd_proc_info_excluded_regions none _pd_proc_ls_background_function ; 5th order Chebyshev ; _pd_proc_ls_pref_orient_corr ; none ; _pd_proc_ls_profile_function ; Peaks have Voigt shape, anisotropic strain broadening ; _pd_proc_ls_prof_R_factor .0126 _pd_proc_ls_prof_wR_expected .00525 _pd_proc_ls_prof_wR_factor .01708 _pd_spec_mounting ; quartz capillary under He flow ; _pd_spec_mount_mode transmission _pd_spec_shape capillary _pd_spec_size_axial 3 _pd_spec_size_equat 0.8 _pd_spec_size_thick 0.8 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_all 3.25 _refine_ls_matrix_type full _refine_ls_number_parameters 67 _refine_ls_number_restraints 1 _refine_ls_R_I_factor 0.00748 _refine_ls_shift/su_max 0.01 _refine_ls_weighting_scheme sigma _cod_data_source_file d3sc04182d2.cif _cod_data_source_block AGCF3-trimer _cod_original_sg_symbol_Hall -P1 _cod_original_sg_symbol_H-M P-1 _cod_database_code 1000006 _pd_ambient_temperature 295 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag Uiso 0.2409(15) 0.6150(16) 0.6810(11) 1.000 0.101(5) . . . . Ag2 Ag Uiso 0.522(3) 0.475(3) 0.750(2) 1.000 0.101(5) . . . . Ag3 Ag Uiso 0.383(3) 0.749(3) 0.828(2) 1.000 0.101(5) . . . . F1 F Uiso 0.090(7) 0.485(10) 0.571(6) 1.000 0.095(8) . . . . F2 F Uiso 0.231(10) 0.481(11) 0.425(4) 1.000 0.095(8) . . . . F3 F Uiso 0.131(12) 0.310(10) 0.521(8) 1.000 0.095(8) . . . . F4 F Uiso 0.284(14) 0.181(10) 0.477(8) 1.000 0.095(8) . . . . F5 F Uiso 0.496(15) 0.210(8) 0.413(7) 1.000 0.095(8) . . . . F6 F Uiso 0.419(16) 0.072(5) 0.553(8) 1.000 0.095(8) . . . . F7 F Uiso 0.556(11) 0.093(6) 0.657(10) 1.000 0.095(8) . . . . F8 F Uiso 0.694(9) 0.232(9) 0.549(9) 1.000 0.095(8) . . . . F9 F Uiso 0.635(8) 0.236(10) 0.708(9) 1.000 0.095(8) . . . . F10 F Uiso 0.768(9) 0.309(9) 0.928(7) 1.000 0.095(8) . . . . F11 F Uiso 0.812(7) 0.385(9) 0.767(7) 1.000 0.095(8) . . . . F12 F Uiso 0.928(6) 0.442(11) 0.852(9) 1.000 0.095(8) . . . . F13 F Uiso 0.922(10) 0.687(14) 0.932(7) 1.000 0.095(8) . . . . F14 F Uiso 0.767(12) 0.653(14) 1.076(7) 1.000 0.095(8) . . . . F15 F Uiso 0.870(10) 0.496(13) 1.017(9) 1.000 0.095(8) . . . . F16 F Uiso 0.670(12) 0.883(9) 0.953(7) 1.000 0.095(8) . . . . F17 F Uiso 0.463(11) 0.862(7) 0.965(7) 1.000 0.095(8) . . . . F18 F Uiso 0.543(13) 0.760(9) 1.085(5) 1.000 0.095(8) . . . . F19 F Uiso 0.196(12) 0.974(7) 0.947(6) 1.000 0.095(8) . . . . F20 F Uiso 0.301(11) 1.091(7) 0.803(7) 1.000 0.095(8) . . . . F21 F Uiso 0.091(12) 1.121(7) 0.869(9) 1.000 0.095(8) . . . . F22 F Uiso -0.074(11) 1.115(9) 0.833(9) 1.000 0.095(8) . . . . F23 F Uiso -0.016(10) 1.150(9) 0.669(9) 1.000 0.095(8) . . . . F24 F Uiso -0.174(7) 1.018(12) 0.759(10) 1.000 0.095(8) . . . . F25 F Uiso -0.123(8) 0.908(13) 0.646(8) 1.000 0.095(8) . . . . F26 F Uiso 0.032(8) 0.796(13) 0.567(5) 1.000 0.095(8) . . . . F27 F Uiso -0.107(9) 0.710(12) 0.710(6) 1.000 0.095(8) . . . . N1 N Uiso 0.327(4) 0.457(3) 0.632(2) 1.000 0.224(15) . . . . N2 N Uiso 0.435(4) 0.403(4) 0.661(4) 1.000 0.224(15) . . . . N3 N Uiso 0.601(4) 0.551(5) 0.839(3) 1.000 0.224(15) . . . . N4 N Uiso 0.538(5) 0.654(5) 0.874(3) 1.000 0.224(15) . . . . N5 N Uiso 0.220(4) 0.831(4) 0.786(3) 1.000 0.224(15) . . . . N6 N Uiso 0.161(4) 0.772(5) 0.734(3) 1.000 0.224(15) . . . . C1 C Uiso 0.300(6) 0.389(4) 0.571(3) 1.000 0.224(15) . . . . C2 C Uiso 0.391(8) 0.288(4) 0.561(5) 1.000 0.224(15) . . . . C3 C Uiso 0.474(6) 0.302(4) 0.619(5) 1.000 0.224(15) . . . . C4 C Uiso 0.188(8) 0.416(8) 0.522(4) 1.000 0.224(15) . . . . C5 C Uiso 0.398(12) 0.188(6) 0.501(7) 1.000 0.224(15) . . . . C6 C Uiso 0.590(8) 0.216(7) 0.633(8) 1.000 0.224(15) . . . . C7 C Uiso 0.708(5) 0.522(7) 0.876(4) 1.000 0.224(15) . . . . C8 C Uiso 0.716(7) 0.608(8) 0.935(5) 1.000 0.224(15) . . . . C9 C Uiso 0.607(7) 0.689(7) 0.931(4) 1.000 0.224(15) . . . . C10 C Uiso 0.804(6) 0.415(8) 0.856(6) 1.000 0.224(15) . . . . C11 C Uiso 0.819(9) 0.611(12) 0.990(6) 1.000 0.224(15) . . . . C12 C Uiso 0.571(10) 0.799(8) 0.984(5) 1.000 0.224(15) . . . . C13 C Uiso 0.152(6) 0.939(4) 0.800(4) 1.000 0.224(15) . . . . C14 C Uiso 0.047(6) 0.953(7) 0.757(5) 1.000 0.224(15) . . . . C15 C Uiso 0.057(5) 0.845(7) 0.716(4) 1.000 0.224(15) . . . . C16 C Uiso 0.185(9) 1.031(5) 0.855(6) 1.000 0.224(15) . . . . C17 C Uiso -0.054(8) 1.059(9) 0.754(8) 1.000 0.224(15) . . . . C18 C Uiso -0.035(6) 0.815(11) 0.660(5) 1.000 0.224(15) . . . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N6 177.3(19) . . . yes N2 Ag2 N3 178(3) . . . yes N4 Ag3 N5 176(3) . . . yes Ag1 N1 N2 120(3) . . . yes Ag1 N1 C1 133(4) . . . yes N2 N1 C1 108(4) . . . yes Ag2 N2 N1 123(3) . . . yes Ag2 N2 C3 128(4) . . . yes N1 N2 C3 109(5) . . . yes Ag2 N3 N4 118(4) . . . yes Ag2 N3 C7 134(5) . . . yes N4 N3 C7 108(5) . . . yes Ag3 N4 N3 124(4) . . . yes Ag3 N4 C9 127(5) . . . yes N3 N4 C9 108(5) . . . yes Ag3 N5 N6 119(4) . . . yes Ag3 N5 C13 132(4) . . . yes N6 N5 C13 108(4) . . . yes Ag1 N6 N5 123(3) . . . yes Ag1 N6 C15 129(4) . . . yes N5 N6 C15 108(5) . . . yes N1 C1 C2 110(5) . . . yes N1 C1 C4 125(5) . . . yes C2 C1 C4 125(5) . . . no C1 C2 C3 104(5) . . . no C1 C2 C5 128(8) . . . no C3 C2 C5 128(7) . . . no N2 C3 C2 110(5) . . . yes N2 C3 C6 125(6) . . . yes C2 C3 C6 125(5) . . . no F1 C4 F2 107(8) . . . yes F1 C4 F3 107(9) . . . yes F1 C4 C1 112(6) . . . yes F2 C4 F3 107(8) . . . yes F2 C4 C1 112(7) . . . yes F3 C4 C1 112(8) . . . yes F4 C5 F5 107(10) . . . yes F4 C5 F6 106(10) . . . yes F4 C5 C2 112(9) . . . yes F5 C5 F6 107(10) . . . yes F5 C5 C2 112(8) . . . yes F6 C5 C2 112(8) . . . yes F7 C6 F8 107(9) . . . yes F7 C6 F9 107(10) . . . yes F7 C6 C3 112(8) . . . yes F8 C6 F9 107(9) . . . yes F8 C6 C3 113(8) . . . yes F9 C6 C3 112(8) . . . yes N3 C7 C8 110(6) . . . yes N3 C7 C10 125(6) . . . yes C8 C7 C10 125(6) . . . no C7 C8 C9 104(6) . . . no C7 C8 C11 128(8) . . . no C9 C8 C11 128(8) . . . no N4 C9 C8 110(6) . . . yes N4 C9 C12 125(7) . . . yes C8 C9 C12 125(7) . . . no F10 C10 F11 106(8) . . . yes F10 C10 F12 107(8) . . . yes F10 C10 C7 112(7) . . . yes F11 C10 F12 107(8) . . . yes F11 C10 C7 112(7) . . . yes F12 C10 C7 113(8) . . . yes F13 C11 F14 107(11) . . . yes F13 C11 F15 107(10) . . . yes F13 C11 C8 112(7) . . . yes F14 C11 F15 107(10) . . . yes F14 C11 C8 112(9) . . . yes F15 C11 C8 112(10) . . . yes F16 C12 F17 107(9) . . . yes F16 C12 F18 108(9) . . . yes F16 C12 C9 112(8) . . . yes F17 C12 F18 107(9) . . . yes F17 C12 C9 112(8) . . . yes F18 C12 C9 112(7) . . . yes N5 C13 C14 110(5) . . . yes N5 C13 C16 125(6) . . . yes C14 C13 C16 125(6) . . . no C13 C14 C15 104(6) . . . no C13 C14 C17 129(7) . . . no C15 C14 C17 128(6) . . . no N6 C15 C14 110(5) . . . yes N6 C15 C18 125(7) . . . yes C14 C15 C18 125(7) . . . no F19 C16 F20 107(9) . . . yes F19 C16 F21 107(8) . . . yes F19 C16 C13 112(6) . . . yes F20 C16 F21 107(7) . . . yes F20 C16 C13 112(7) . . . yes F21 C16 C13 112(8) . . . yes F22 C17 F23 107(10) . . . yes F22 C17 F24 106(10) . . . yes F22 C17 C14 112(8) . . . yes F23 C17 F24 107(10) . . . yes F23 C17 C14 112(8) . . . yes F24 C17 C14 112(9) . . . yes F25 C18 F26 107(8) . . . yes F25 C18 F27 106(8) . . . yes F25 C18 C15 113(10) . . . yes F26 C18 F27 107(10) . . . yes F26 C18 C15 112(6) . . . yes F27 C18 C15 112(7) . . . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.03(4) . . yes Ag1 N6 2.02(6) . . yes Ag2 N2 2.04(6) . . yes Ag2 N3 2.01(6) . . yes Ag3 N4 2.03(6) . . yes Ag3 N5 2.03(5) . . yes F1 C4 1.33(12) . . yes F2 C4 1.33(9) . . yes F3 C4 1.33(14) . . yes F4 C5 1.33(19) . . yes F5 C5 1.33(15) . . yes F6 C5 1.33(12) . . yes F7 C6 1.33(11) . . yes F8 C6 1.32(15) . . yes F9 C6 1.33(15) . . yes F10 C10 1.33(13) . . yes F11 C10 1.33(12) . . yes F12 C10 1.32(10) . . yes F13 C11 1.33(15) . . yes F14 C11 1.33(15) . . yes F15 C11 1.33(18) . . yes F16 C12 1.32(15) . . yes F17 C12 1.33(15) . . yes F18 C12 1.32(9) . . yes F19 C16 1.32(12) . . yes F20 C16 1.33(14) . . yes F21 C16 1.33(13) . . yes F22 C17 1.33(15) . . yes F23 C17 1.33(15) . . yes F24 C17 1.33(13) . . yes F25 C18 1.33(15) . . yes F26 C18 1.33(11) . . yes F27 C18 1.33(15) . . yes N1 N2 1.35(6) . . yes N1 C1 1.34(6) . . yes N2 C3 1.33(7) . . yes N3 N4 1.36(7) . . yes N3 C7 1.35(7) . . yes N4 C9 1.34(9) . . yes N5 N6 1.36(6) . . yes N5 C13 1.34(7) . . yes N6 C15 1.34(8) . . yes C1 C2 1.39(8) . . no C1 C4 1.50(10) . . no C2 C3 1.38(10) . . no C2 C5 1.49(9) . . no C3 C6 1.50(11) . . no C7 C8 1.39(11) . . no C7 C10 1.49(11) . . no C8 C9 1.39(11) . . no C8 C11 1.50(12) . . no C9 C12 1.50(11) . . no C13 C14 1.38(9) . . no C13 C16 1.50(9) . . no C14 C15 1.39(10) . . no C14 C17 1.50(12) . . no C15 C18 1.50(9) . . no