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