#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:37:59 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1108 $ #$URL: svn://localhost/testcod/cif/1/00/00/1000007.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_1000007 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 '(C12 Ag2 F18 N4) (C2 H4)2' _chemical_formula_structural '(Ag (CF3)3 C3N2)2 (C2 H4)2' _chemical_formula_sum 'C16 H8 Ag2 F18 N4' _chemical_formula_weight 813.97 _chemical_name_common ; Silver tri-trifluoromethyl pyrazine ethylene ; _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _symmetry_cell_setting Orthorhombic _symmetry_Int_Tables_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _atom_sites_solution_hydrogens noref _audit_update_record ; 2023-06-01 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.6115(12) _cell_length_b 29.5455(17) _cell_length_c 9.0605(6) _cell_measurement_temperature 295 _cell_measurement_theta_max 19.514 _cell_measurement_theta_min 0.8 _cell_volume 4982.2(5) _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 2.170 _exptl_crystal_description powder _pd_block_diffractogram_id Ag2CF3C2H4_d600_He-00000_S1 _pd_instr_location ; 17-BMB beamline at APS. ; _pd_meas_scan_method 'area detector' _pd_phase_name AgCF3_C2H4_dimers_S1 _pd_proc_info_data_reduction GSAS-II _pd_proc_info_excluded_regions none _pd_proc_ls_background_function ; 4th order Chebyshev + one broad psuedo-Voigt ; _pd_proc_ls_pref_orient_corr ; none ; _pd_proc_ls_profile_function ; TOPAS Peaks have Voigt shape with correction for axial divergence per Topas Academic ; _pd_proc_ls_prof_R_factor .01355 _pd_proc_ls_prof_wR_expected .00527 _pd_proc_ls_prof_wR_factor .0236 _pd_spec_mounting ; Quartz capillary with helium 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 4.43 _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 0.0162 _refine_ls_shift/su_max 0.01 _refine_ls_weighting_scheme sigma _cod_data_source_file d3sc04182d2.cif _cod_data_source_block AGCF3-C2H4-dimers _cod_original_sg_symbol_H-M Pna21 _cod_database_code 1000007 _pd_ambient_temperature 295 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-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 0.6518(8) 0.3869(6) 0.7395(7) 1.000 0.036(4) . . . . Ag2 Ag Uiso 0.4705(9) 0.3575(9) 0.766(2) 1.000 0.036(4) . . . . Ag3 Ag Uiso 0.6420(8) 0.1095(6) 0.2855(14) 1.000 0.036(4) . . . . Ag4 Ag Uiso 0.4643(9) 0.1452(9) 0.328(2) 1.000 0.036(4) . . . . F1 F Uiso 0.7092(12) 0.436(3) 0.487(9) 1.000 0.110(8) . . . . F2 F Uiso 0.673(3) 0.449(4) 0.267(3) 1.000 0.110(8) . . . . F3 F Uiso 0.663(2) 0.5002(11) 0.435(12) 1.000 0.110(8) . . . . F4 F Uiso 0.519(5) 0.5133(13) 0.251(4) 1.000 0.110(8) . . . . F5 F Uiso 0.543(4) 0.454(3) 0.124(3) 1.000 0.110(8) . . . . F6 F Uiso 0.4351(19) 0.466(3) 0.199(6) 1.000 0.110(8) . . . . F7 F Uiso 0.3675(13) 0.381(2) 0.535(7) 1.000 0.110(8) . . . . F8 F Uiso 0.3551(12) 0.4499(16) 0.465(10) 1.000 0.110(8) . . . . F9 F Uiso 0.3778(14) 0.398(3) 0.307(4) 1.000 0.110(8) . . . . F10 F Uiso 0.7685(11) 0.3160(15) 0.802(9) 1.000 0.110(8) . . . . F11 F Uiso 0.7735(16) 0.2439(18) 0.819(9) 1.000 0.110(8) . . . . F12 F Uiso 0.7638(14) 0.275(3) 0.607(2) 1.000 0.110(8) . . . . F13 F Uiso 0.707(3) 0.1867(7) 0.830(12) 1.000 0.110(8) . . . . F14 F Uiso 0.599(5) 0.1706(12) 0.900(9) 1.000 0.110(8) . . . . F15 F Uiso 0.628(6) 0.1666(11) 0.670(5) 1.000 0.110(8) . . . . F16 F Uiso 0.4255(17) 0.2611(14) 0.828(9) 1.000 0.110(8) . . . . F17 F Uiso 0.454(3) 0.223(3) 0.637(3) 1.000 0.110(8) . . . . F18 F Uiso 0.476(2) 0.1968(17) 0.851(8) 1.000 0.110(8) . . . . N1 N Uiso 0.5762(9) 0.4131(8) 0.5698(11) 1.000 0.148(13) . . . . N2 N Uiso 0.5059(9) 0.4016(9) 0.5784(16) 1.000 0.148(13) . . . . N3 N Uiso 0.6227(11) 0.3137(6) 0.7497(14) 1.000 0.148(13) . . . . N4 N Uiso 0.5523(12) 0.3023(7) 0.7568(18) 1.000 0.148(13) . . . . F19 F Uiso 0.7157(18) 0.056(3) 0.506(7) 1.000 0.110(8) . . . . F20 F Uiso 0.701(3) 0.046(3) 0.738(4) 1.000 0.110(8) . . . . F21 F Uiso 0.6698(16) -0.0057(9) 0.587(11) 1.000 0.110(8) . . . . F22 F Uiso 0.588(3) 0.000(2) 0.849(5) 1.000 0.110(8) . . . . F23 F Uiso 0.538(5) 0.0577(14) 0.950(2) 1.000 0.110(8) . . . . F24 F Uiso 0.474(3) 0.007(3) 0.844(5) 1.000 0.110(8) . . . . F25 F Uiso 0.385(2) 0.127(2) 0.605(8) 1.000 0.110(8) . . . . F26 F Uiso 0.3681(17) 0.0572(18) 0.652(10) 1.000 0.110(8) . . . . F27 F Uiso 0.4101(17) 0.101(3) 0.819(4) 1.000 0.110(8) . . . . F28 F Uiso 0.7714(14) 0.202(3) 0.369(4) 1.000 0.110(8) . . . . F29 F Uiso 0.7565(11) 0.185(2) 0.143(8) 1.000 0.110(8) . . . . F30 F Uiso 0.7703(16) 0.2541(11) 0.205(11) 1.000 0.110(8) . . . . F31 F Uiso 0.687(5) 0.3206(13) 0.344(7) 1.000 0.110(8) . . . . F32 F Uiso 0.674(5) 0.3104(10) 0.110(6) 1.000 0.110(8) . . . . F33 F Uiso 0.585(2) 0.3347(8) 0.239(12) 1.000 0.110(8) . . . . F34 F Uiso 0.4245(16) 0.2400(10) 0.334(11) 1.000 0.110(8) . . . . F35 F Uiso 0.482(3) 0.292(3) 0.446(7) 1.000 0.110(8) . . . . F36 F Uiso 0.466(3) 0.296(3) 0.214(6) 1.000 0.110(8) . . . . C1 C Uiso 0.5848(11) 0.4383(8) 0.4490(13) 1.000 0.148(13) . . . . C2 C Uiso 0.5194(12) 0.4440(11) 0.3765(18) 1.000 0.148(13) . . . . C3 C Uiso 0.4714(11) 0.4200(11) 0.464(2) 1.000 0.148(13) . . . . C4 C Uiso 0.6576(12) 0.4559(8) 0.4096(13) 1.000 0.148(13) . . . . C5 C Uiso 0.5040(15) 0.4694(12) 0.238(2) 1.000 0.148(13) . . . . C6 C Uiso 0.3932(11) 0.4124(13) 0.443(3) 1.000 0.148(13) . . . . C7 C Uiso 0.6615(13) 0.2758(6) 0.7595(19) 1.000 0.148(13) . . . . C8 C Uiso 0.6167(16) 0.2386(6) 0.774(2) 1.000 0.148(13) . . . . C9 C Uiso 0.5482(15) 0.2571(7) 0.769(2) 1.000 0.148(13) . . . . C10 C Uiso 0.7416(13) 0.2778(7) 0.747(2) 1.000 0.148(13) . . . . C11 C Uiso 0.638(2) 0.1902(6) 0.794(3) 1.000 0.148(13) . . . . C12 C Uiso 0.4765(16) 0.2347(9) 0.771(3) 1.000 0.148(13) . . . . C13 C Uiso 0.7201(11) 0.4421(7) 0.8468(13) 1.000 0.148(13) . . . . C14 C Uiso 0.7353(10) 0.4023(8) 0.9152(11) 1.000 0.148(13) . . . . C15 C Uiso 0.3802(9) 0.3890(11) 0.904(3) 1.000 0.148(13) . . . . C16 C Uiso 0.3924(10) 0.3470(11) 0.957(3) 1.000 0.148(13) . . . . N5 N Uiso 0.5807(10) 0.0853(8) 0.4807(16) 1.000 0.148(13) . . . . N6 N Uiso 0.5120(10) 0.0991(9) 0.499(2) 1.000 0.148(13) . . . . N7 N Uiso 0.6192(11) 0.1836(6) 0.2873(19) 1.000 0.148(13) . . . . N8 N Uiso 0.5504(11) 0.1975(7) 0.307(2) 1.000 0.148(13) . . . . C17 C Uiso 0.5977(12) 0.0593(8) 0.5959(17) 1.000 0.148(13) . . . . C18 C Uiso 0.5396(13) 0.0555(10) 0.692(2) 1.000 0.148(13) . . . . C19 C Uiso 0.4868(12) 0.0815(11) 0.625(2) 1.000 0.148(13) . . . . C20 C Uiso 0.6712(12) 0.0390(8) 0.6068(18) 1.000 0.148(13) . . . . C21 C Uiso 0.5347(16) 0.0301(12) 0.834(2) 1.000 0.148(13) . . . . C22 C Uiso 0.4126(12) 0.0917(13) 0.675(3) 1.000 0.148(13) . . . . C23 C Uiso 0.6597(13) 0.2201(6) 0.263(2) 1.000 0.148(13) . . . . C24 C Uiso 0.6178(15) 0.2589(6) 0.267(3) 1.000 0.148(13) . . . . C25 C Uiso 0.5494(14) 0.2427(7) 0.297(3) 1.000 0.148(13) . . . . C26 C Uiso 0.7392(12) 0.2154(7) 0.245(3) 1.000 0.148(13) . . . . C27 C Uiso 0.6412(19) 0.3065(6) 0.240(4) 1.000 0.148(13) . . . . C28 C Uiso 0.4808(16) 0.2677(8) 0.323(3) 1.000 0.148(13) . . . . C29 C Uiso 0.6945(11) 0.0524(7) 0.1535(18) 1.000 0.148(13) . . . . C30 C Uiso 0.7068(10) 0.0919(8) 0.0809(16) 1.000 0.148(13) . . . . C31 C Uiso 0.3606(9) 0.1175(11) 0.227(3) 1.000 0.148(13) . . . . C32 C Uiso 0.3715(10) 0.1591(11) 0.171(3) 1.000 0.148(13) . . . . H13A H Uiso 0.7509(10) 0.4510(7) 0.7687(16) 1.000 0.148(13) . . . . H13B H Uiso 0.6855(12) 0.4627(7) 0.8845(14) 1.000 0.148(13) . . . . H14A H Uiso 0.7087(11) 0.3976(8) 1.0023(9) 1.000 0.148(13) . . . . H14B H Uiso 0.7703(9) 0.3834(8) 0.8736(14) 1.000 0.148(13) . . . . H15A H Uiso 0.3431(9) 0.3935(13) 0.835(3) 1.000 0.148(13) . . . . H15B H Uiso 0.4050(10) 0.4141(10) 0.943(3) 1.000 0.148(13) . . . . H16A H Uiso 0.3674(11) 0.3212(11) 0.921(3) 1.000 0.148(13) . . . . H16B H Uiso 0.4247(11) 0.3412(10) 1.035(2) 1.000 0.148(13) . . . . H29A H Uiso 0.7309(10) 0.0421(7) 0.218(2) 1.000 0.148(13) . . . . H29B H Uiso 0.6553(12) 0.0332(7) 0.1294(19) 1.000 0.148(13) . . . . H30A H Uiso 0.6733(11) 0.0980(8) 0.0055(14) 1.000 0.148(13) . . . . H30B H Uiso 0.7466(9) 0.1095(8) 0.1087(18) 1.000 0.148(13) . . . . H31A H Uiso 0.3300(8) 0.1140(12) 0.309(3) 1.000 0.148(13) . . . . H31B H Uiso 0.3792(9) 0.0917(11) 0.179(3) 1.000 0.148(13) . . . . H32A H Uiso 0.3526(11) 0.1856(11) 0.216(3) 1.000 0.148(13) . . . . H32B H Uiso 0.3967(10) 0.1642(10) 0.082(3) 1.000 0.148(13) . . . . 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 N3 102.3(9) . . . yes N1 Ag1 C13 113.4(10) . . . yes N1 Ag1 C14 148.0(12) . . . yes N3 Ag1 C13 144.0(8) . . . yes N3 Ag1 C14 109.4(9) . . . yes C13 Ag1 C14 34.7(8) . . . yes N2 Ag2 N4 101.3(10) . . . yes N2 Ag2 C15 113.2(14) . . . yes N2 Ag2 C16 147.3(15) . . . yes N4 Ag2 C15 144.8(13) . . . yes N4 Ag2 C16 111.3(13) . . . yes C15 Ag2 C16 34.3(11) . . . yes N7 Ag3 C30 109.4(10) . . . yes C29 Ag3 C30 34.7(8) . . . yes N5 Ag3 N7 102.3(10) . . . yes N5 Ag3 C29 113.5(11) . . . yes N5 Ag3 C30 148.0(12) . . . yes N7 Ag3 C29 144.0(9) . . . yes N6 Ag4 C31 113.1(14) . . . yes N6 Ag4 C32 147.2(15) . . . yes N6 Ag4 N8 101.2(10) . . . yes N8 Ag4 C31 144.9(14) . . . yes N8 Ag4 C32 111.5(13) . . . yes C31 Ag4 C32 34.3(11) . . . yes Ag1 N1 N2 119.0(13) . . . yes Ag1 N1 C1 133.3(14) . . . yes N2 N1 C1 107.7(16) . . . yes N1 N2 C3 108.5(18) . . . yes Ag2 N2 N1 118.3(13) . . . yes Ag2 N2 C3 133.2(16) . . . yes N4 N3 C7 108.2(18) . . . yes Ag1 N3 C7 133.2(17) . . . yes Ag1 N3 N4 118.5(15) . . . yes Ag2 N4 C9 133.2(19) . . . yes N3 N4 C9 108(2) . . . yes Ag2 N4 N3 118.7(15) . . . yes N1 C1 C2 110.5(19) . . . yes N1 C1 C4 120.0(16) . . . yes C2 C1 C4 129.6(16) . . . no C1 C2 C5 129(2) . . . no C3 C2 C5 128(2) . . . no C1 C2 C3 103.4(18) . . . no N2 C3 C2 110.0(18) . . . yes N2 C3 C6 121(2) . . . yes C2 C3 C6 129(2) . . . no 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 2.223(19) . . yes Ag1 N3 2.23(3) . . yes Ag1 C13 2.29(2) . . yes Ag1 C14 2.271(19) . . yes Ag2 N2 2.24(3) . . yes Ag2 N4 2.23(3) . . yes Ag2 C15 2.29(3) . . yes Ag2 C16 2.28(3) . . yes Ag3 C29 2.29(3) . . yes Ag3 C30 2.27(2) . . yes Ag3 N5 2.22(2) . . yes Ag3 N7 2.23(3) . . yes Ag4 N6 2.25(3) . . yes Ag4 C32 2.28(3) . . yes Ag4 N8 2.23(3) . . yes Ag4 C31 2.29(3) . . yes F1 C4 1.33(6) . . yes F2 C4 1.34(3) . . yes F3 C4 1.33(5) . . yes F4 C5 1.33(6) . . yes F5 C5 1.34(6) . . yes F6 C5 1.33(5) . . yes F7 C6 1.34(7) . . yes F8 C6 1.33(6) . . yes F9 C6 1.34(5) . . yes F10 C10 1.33(5) . . yes F11 C10 1.34(6) . . yes F12 C10 1.34(3) . . yes F13 C11 1.33(7) . . yes F14 C11 1.34(8) . . yes F15 C11 1.34(5) . . yes F16 C12 1.33(6) . . yes F17 C12 1.33(5) . . yes F18 C12 1.33(6) . . yes N1 C1 1.33(2) . . yes N1 N2 1.35(2) . . yes N2 C3 1.34(3) . . yes N3 C7 1.34(3) . . yes N3 N4 1.35(3) . . yes N4 C9 1.34(3) . . yes F19 C20 1.33(6) . . yes F20 C20 1.33(5) . . yes F21 C20 1.33(4) . . yes F22 C21 1.34(7) . . yes F23 C21 1.33(4) . . yes F24 C21 1.32(7) . . yes F25 C22 1.32(7) . . yes F26 C22 1.33(6) . . yes F27 C22 1.33(5) . . yes F28 C26 1.33(5) . . yes F29 C26 1.33(7) . . yes F30 C26 1.33(4) . . yes F31 C27 1.34(8) . . yes F32 C27 1.33(7) . . yes F33 C27 1.34(4) . . yes F34 C28 1.33(4) . . yes F35 C28 1.33(8) . . yes F36 C28 1.32(8) . . yes C1 C2 1.39(3) . . no C1 C4 1.50(3) . . no C2 C3 1.39(3) . . no C2 C5 1.49(3) . . no C3 C6 1.49(3) . . no C7 C10 1.50(3) . . no C7 C8 1.39(3) . . no C8 C9 1.39(4) . . no C8 C11 1.50(3) . . no C9 C12 1.49(4) . . no C13 C14 1.36(3) . . no C15 C16 1.35(4) . . no N5 N6 1.35(3) . . yes N5 C17 1.33(3) . . yes N6 C19 1.34(3) . . yes N7 N8 1.36(3) . . yes N7 C23 1.33(3) . . yes N8 C25 1.34(3) . . yes C13 H13A 0.95(2) . . no C13 H13B 0.95(3) . . no C14 H14B 0.94(3) . . no C14 H14A 0.942(19) . . no C15 H15A 0.94(3) . . no C15 H15B 0.94(4) . . no C16 H16A 0.95(4) . . no C16 H16B 0.94(3) . . no C17 C18 1.39(3) . . no C17 C20 1.50(3) . . no C18 C19 1.39(4) . . no C18 C21 1.49(3) . . no C19 C22 1.48(3) . . no C23 C24 1.39(3) . . no C23 C26 1.50(3) . . no C24 C25 1.39(4) . . no C24 C27 1.49(3) . . no C25 C28 1.49(4) . . no C29 C30 1.36(3) . . no C31 C32 1.35(4) . . no C29 H29A 0.95(3) . . no C29 H29B 0.95(3) . . no C30 H30A 0.94(2) . . no C30 H30B 0.94(3) . . no C31 H31A 0.94(3) . . no C31 H31B 0.94(4) . . no C32 H32A 0.95(4) . . no C32 H32B 0.95(4) . . no