#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:37:59 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1108 $
#$URL: svn://crystallography.net/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.'
'Muñoz-Castro, Álvaro'
'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
