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