#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:37:59 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1108 $ #$URL: svn://localhost/testcod/cif/1/00/00/1000008.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_1000008 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 '(C15 H3 Ag3 F18 N6) (C2 H4)3' _chemical_formula_structural '(Ag (CF3)2 H C3 N2)3 (C2 H4)3' _chemical_formula_sum 'C21 H15 Ag3 F18 N6' _chemical_formula_weight 1016.75 _chemical_name_common ; Tris silver di-trifluoromethyl pyrazine ethylene ; _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_cell_setting Monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _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 97.4355(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.99866(15) _cell_length_b 13.4064(2) _cell_length_c 17.8789(2) _cell_measurement_temperature 173 _cell_measurement_theta_max 19.514 _cell_measurement_theta_min 0.8 _cell_volume 3089.47(7) _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 173 _diffrn_detector 'Varex 4343' _diffrn_measurement_device_type 'area detector' _diffrn_radiation_monochromator 'double crystal Si(311) channel cut' _diffrn_radiation_wavelength 0.45303 _diffrn_source synchrotron _exptl_absorpt_correction_type none _exptl_crystal_colour white _exptl_crystal_density_diffrn 2.187 _exptl_crystal_description powder _pd_block_diffractogram_id AgH_C2H4_trimer_S6c _pd_instr_location ; 17-BMB beamline at APS. ; _pd_meas_scan_method 'area detector' _pd_phase_name AgH_C2H4_Trimers_S5 _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 .00503 _pd_proc_ls_prof_wR_expected .0990 _pd_proc_ls_prof_wR_factor .00772 _pd_spec_mounting ; Quartz capillary with 10 bar C2H4 ; _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 0.779 _refine_ls_matrix_type full _refine_ls_number_parameters 51 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 0.00454 _refine_ls_shift/su_max 0.01 _refine_ls_weighting_scheme sigma _cod_data_source_file d3sc04182d2.cif _cod_data_source_block AgH_C2H4_trimer_S6c _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1000008 _pd_ambient_temperature 173 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+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 0.00000 0.6551(2) 0.25000 1.000 0.0267(9) . . . . Ag2 Ag Uiso 0.128(3) 0.8958(19) 0.2922(19) 1.000 0.0267(9) . . . . F1 F Uiso -0.01(2) 0.656(12) -0.031(5) 1.000 0.061(2) . . . . F2 F Uiso 0.06(2) 0.572(7) 0.060(9) 1.000 0.061(2) . . . . F3 F Uiso -0.092(18) 0.615(11) 0.061(7) 1.000 0.061(2) . . . . F4 F Uiso 0.231(6) 0.992(4) 0.168(6) 1.000 0.061(2) . . . . F5 F Uiso 0.217(12) 0.981(7) 0.049(6) 1.000 0.061(2) . . . . F6 F Uiso 0.099(8) 1.053(4) 0.101(5) 1.000 0.061(2) . . . . F7 F Uiso 0.2533(15) 1.138(3) 0.290(3) 1.000 0.061(2) . . . . F8 F Uiso 0.185(2) 1.261(2) 0.3401(17) 1.000 0.061(2) . . . . F9 F Uiso 0.191(3) 1.118(3) 0.3929(18) 1.000 0.061(2) . . . . N1 N Uiso 0.043(6) 0.748(3) 0.156(3) 1.000 0.032(3) . . . . N2 N Uiso 0.083(4) 0.8382(18) 0.172(2) 1.000 0.032(3) . . . . N3 N Uiso 0.0393(14) 1.0478(13) 0.2684(7) 1.000 0.032(3) . . . . C1 C Uiso 0.034(13) 0.742(6) 0.084(3) 1.000 0.032(3) . . . . C2 C Uiso 0.091(13) 0.811(6) 0.055(3) 1.000 0.032(3) . . . . C3 C Uiso 0.107(8) 0.877(4) 0.111(3) 1.000 0.032(3) . . . . C4 C Uiso -0.004(19) 0.641(9) 0.041(6) 1.000 0.032(3) . . . . C5 C Uiso 0.167(8) 0.982(4) 0.107(4) 1.000 0.032(3) . . . . C6 C Uiso 0.0698(7) 1.1376(11) 0.2827(5) 1.000 0.032(3) . . . . C7 C Uiso 0.00000 1.2020(9) 0.25000 1.000 0.032(3) . . . . C8 C Uiso 0.1812(14) 1.165(2) 0.3289(16) 1.000 0.032(3) . . . . C9 C Uiso 0.023(3) 0.4924(2) 0.2189(12) 1.000 0.044(5) . . . . C10 C Uiso 0.248(5) 0.803(4) 0.366(3) 1.000 0.044(5) . . . . C11 C Uiso 0.211(5) 0.869(4) 0.411(2) 1.000 0.044(5) . . . . H2 H Uiso 0.097(18) 0.823(9) 0.003(4) 1.000 0.032(3) . . . . H7 H Uiso 0.00000 1.2731(9) 0.25000 1.000 0.032(3) . . . . H9A H Uiso 0.093(3) 0.468(3) 0.225(4) 1.000 0.044(5) . . . . H9B H Uiso -0.018(6) 0.468(3) 0.1746(5) 1.000 0.044(5) . . . . H10A H Uiso 0.319(5) 0.812(5) 0.360(4) 1.000 0.044(5) . . . . H10B H Uiso 0.230(7) 0.735(4) 0.375(4) 1.000 0.044(5) . . . . H11A H Uiso 0.170(6) 0.842(4) 0.447(3) 1.000 0.044(5) . . . . H11B H Uiso 0.259(5) 0.919(5) 0.431(3) 1.000 0.044(5) . . . . 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 C9 107.4(14) . . . yes N1 Ag1 N1 111.8(17) . . 2_555 yes N1 Ag1 C9 140.8(13) . . 2_555 yes N1 Ag1 C9 140.8(13) 2_555 . . yes C9 Ag1 C9 33.9(10) . . 2_555 yes N1 Ag1 C9 107.4(14) 2_555 . 2_555 yes N2 Ag2 N3 93.6(15) . . . yes N2 Ag2 C10 116(2) . . . yes N2 Ag2 C11 149(2) . . . yes N3 Ag2 C10 149(2) . . . yes N3 Ag2 C11 117.8(19) . . . yes C10 Ag2 C11 34(2) . . . yes Ag1 N1 N2 118(4) . . . yes Ag1 N1 C1 137(6) . . . yes N2 N1 C1 105(6) . . . yes Ag2 N2 N1 124(3) . . . yes Ag2 N2 C3 127(4) . . . yes N1 N2 C3 109(4) . . . yes Ag2 N3 C6 130.2(15) . . . yes Ag2 N3 N3 119.0(17) . . 2_555 yes N3 N3 C6 110.2(17) 2_555 . . yes N1 C1 C2 111(8) . . . yes N1 C1 C4 121(8) . . . yes C2 C1 C4 124(8) . . . no C1 C2 C3 102(8) . . . no N2 C3 C2 110(6) . . . yes N2 C3 C5 124(5) . . . yes C2 C3 C5 125(7) . . . no F1 C4 F2 110(16) . . . yes F1 C4 F3 112(19) . . . yes F1 C4 C1 109(11) . . . yes F2 C4 F3 108(15) . . . yes F2 C4 C1 110(15) . . . yes F3 C4 C1 109(14) . . . yes F4 C5 F5 110(11) . . . yes F4 C5 F6 111(7) . . . yes F4 C5 C3 108(6) . . . yes F5 C5 F6 111(8) . . . yes F5 C5 C3 109(6) . . . yes F6 C5 C3 108(8) . . . yes N3 C6 C7 110.2(11) . . . yes N3 C6 C8 123.3(15) . . . yes C7 C6 C8 126.3(14) . . . no C6 C7 C6 99.2(11) . . 2_555 no F7 C8 F8 110(3) . . . yes F7 C8 F9 110(3) . . . yes F7 C8 C6 109(3) . . . yes F8 C8 F9 110(3) . . . yes F8 C8 C6 109(2) . . . yes F9 C8 C6 109(2) . . . yes Ag1 C9 C9 73.1(7) . . 2_555 yes Ag2 C10 C11 73(3) . . . yes Ag2 C11 C10 73(3) . . . yes C1 C2 H2 128(14) . . . no C3 C2 H2 127(11) . . . no C6 C7 H7 130.4(7) . . . no C6 C7 H7 130.4(7) 2_555 . . no Ag1 C9 H9A 117(3) . . . no Ag1 C9 H9B 117(3) . . . no H9A C9 H9B 113(6) . . . no C9 C9 H9A 115(5) 2_555 . . no C9 C9 H9B 116(5) 2_555 . . no Ag2 C10 H10A 118(6) . . . no Ag2 C10 H10B 117(7) . . . no C11 C10 H10A 115(7) . . . no C11 C10 H10B 115(7) . . . no H10A C10 H10B 114(9) . . . no Ag2 C11 H11A 117(6) . . . no Ag2 C11 H11B 117(5) . . . no C10 C11 H11A 116(6) . . . no C10 C11 H11B 115(7) . . . no H11A C11 H11B 114(6) . . . 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 2.22(5) . . yes Ag1 C9 2.280(9) . . yes Ag1 N1 2.22(5) . 2_555 yes Ag1 C9 2.280(9) . 2_555 yes Ag2 N2 2.29(5) . . yes Ag2 N3 2.35(3) . . yes Ag2 C10 2.28(7) . . yes Ag2 C11 2.28(5) . . yes F1 C4 1.30(15) . . yes F2 C4 1.3(3) . . yes F3 C4 1.3(3) . . yes F4 C5 1.29(13) . . yes F5 C5 1.29(15) . . yes F6 C5 1.29(11) . . yes F7 C8 1.29(4) . . yes F8 C8 1.30(4) . . yes F9 C8 1.30(4) . . yes N1 N2 1.33(6) . . yes N1 C1 1.28(8) . . yes N2 C3 1.28(7) . . yes N3 C6 1.28(2) . . yes N3 N3 1.14(2) . 2_555 yes C1 C2 1.33(17) . . no C1 C4 1.60(15) . . no C2 C3 1.33(9) . . no C3 C5 1.62(10) . . no C6 C7 1.332(14) . . no C6 C8 1.61(2) . . no C9 C9 1.33(4) . 2_555 no C10 C11 1.33(8) . . no C2 H2 0.96(12) . . no C7 H7 0.953(17) . . no C9 H9A 0.96(5) . . no C9 H9B 0.95(4) . . no C10 H10A 0.95(9) . . no C10 H10B 0.96(8) . . no C11 H11A 0.96(8) . . no C11 H11B 0.95(9) . . no