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#$Date: 2025-07-01 13:37:59 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1108 $
#$URL: svn://localhost/testcod/cif/1/00/00/1000005.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_1000005
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         'C14 H8 Ag2 Br2 F12 N4'
_chemical_formula_structural     '(Ag (CF3)2 Br C3 N2)2 (C2 H4)2'
_chemical_formula_sum            'C14 H8 Ag2 Br2 F12 N4'
_chemical_formula_weight         835.78
_chemical_name_common
;
Bis silver 1,3-trifluoromethyl 2-bromo pyraziolate ethylene
;
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_cell_setting           Orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_audit_update_record
;
2023-10-07 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                   14.1527(8)
_cell_length_b                   18.3542(7)
_cell_length_c                   17.8705(8)
_cell_measurement_reflns_used    327
_cell_measurement_temperature    173
_cell_measurement_theta_max      14
_cell_measurement_theta_min      2.1
_cell_volume                     4642.1(4)
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 1.0
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_number            327
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_description       powder
_pd_block_id                     Ag-Br_C2H4_dimer
_pd_phase_name                   Ag-Br_C2H4_dimer
_cod_data_source_file            d3sc04182d2.cif
_cod_data_source_block           Ag-Br_C2H4_dimer
_cod_database_code               1000005
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_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ag1 Ag 8 0.2512(8) 0.6523(8) 0.3484(8) 1 3.8(4)
Ag2 Ag 8 0.2536(15) 0.8350(11) 0.3475(17) 1 3.8(4)
F1 F 8 0.420(2) 0.5639(12) 0.342(3) 1 6.4(9)
F2 F 8 0.586(2) 0.5892(17) 0.336(3) 1 6.4(9)
F3 F 8 0.509(4) 0.5814(16) 0.4545(11) 1 6.4(9)
F4 F 8 0.605(2) 0.8894(17) 0.373(4) 1 6.4(9)
F5 F 8 0.459(4) 0.9157(14) 0.311(3) 1 6.4(9)
F6 F 8 0.465(4) 0.9115(15) 0.444(3) 1 6.4(9)
F7 F 8 0.144(5) 0.5653(12) 0.2467(16) 1 6.4(9)
F8 F 8 0.0246(19) 0.5919(19) 0.156(4) 1 6.4(9)
F9 F 8 0.186(4) 0.583(2) 0.119(3) 1 6.4(9)
F10 F 8 0.160(4) 0.898(2) 0.102(2) 1 6.4(9)
F11 F 8 0.026(2) 0.9021(18) 0.183(4) 1 6.4(9)
F12 F 8 0.181(4) 0.9229(12) 0.232(3) 1 6.4(9)
N1 N 8 0.3892(11) 0.7056(11) 0.3637(9) 1 6.4(5)
N2 N 8 0.3902(14) 0.7797(11) 0.3633(13) 1 6.4(5)
N3 N 8 0.1808(11) 0.7067(11) 0.2539(11) 1 6.4(5)
N4 N 8 0.1817(14) 0.7808(11) 0.2535(14) 1 6.4(5)
C1 C 8 0.4781(11) 0.6824(13) 0.3738(9) 1 6.4(5)
C2 C 8 0.5388(13) 0.7416(15) 0.3803(12) 1 6.4(5)
C3 C 8 0.4796(15) 0.8016(13) 0.3732(15) 1 6.4(5)
C4 C 8 0.4973(11) 0.6083(14) 0.3764(10) 1 6.4(5)
C5 C 8 0.5008(19) 0.8755(14) 0.375(2) 1 6.4(5)
C6 C 8 0.1343(13) 0.6843(15) 0.1927(11) 1 6.4(5)
C7 C 8 0.1040(16) 0.7439(17) 0.1513(13) 1 6.4(5)
C8 C 8 0.1358(17) 0.8035(15) 0.1922(16) 1 6.4(5)
C9 C 8 0.1228(14) 0.6103(16) 0.1792(11) 1 6.4(5)
C10 C 8 0.126(2) 0.8775(16) 0.178(2) 1 6.4(5)
Br1 Br 8 0.6701(13) 0.7407(19) 0.3951(13) 1 6.4(5)
Br2 Br 8 0.036(2) 0.744(2) 0.0612(14) 1 6.4(5)
C11 C 8 0.2210(17) 0.572(2) 0.4522(18) 1 6.4(5)
H11A H 8 0.2249(16) 0.600(2) 0.4945(16) 1 6.4(5)
H11B H 8 0.2638(19) 0.5341(19) 0.447(2) 1 6.4(5)
C12 C 8 0.1410(16) 0.572(2) 0.4101(18) 1 6.4(5)
H12A H 8 0.1296(19) 0.5348(18) 0.377(2) 1 6.4(5)
H12B H 8 0.0907(15) 0.601(2) 0.4238(17) 1 6.4(5)
C13 C 8 0.146(2) 0.918(2) 0.408(3) 1 6.4(5)
H13A H 8 0.094(2) 0.890(2) 0.422(2) 1 6.4(5)
H13B H 8 0.135(3) 0.9547(19) 0.375(3) 1 6.4(5)
C14 C 8 0.226(2) 0.917(2) 0.451(3) 1 6.4(5)
H14A H 8 0.269(3) 0.954(2) 0.445(3) 1 6.4(5)
H14B H 8 0.229(2) 0.889(3) 0.493(2) 1 6.4(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
N3 Ag1 N1 107.2(3) 1_555 1_555 1_555
C12 Ag1 He1 16.3(2) 1_555 1_555 1_555
C12 Ag1 N3 109.6(3) 1_555 1_555 1_555
C12 Ag1 N1 142.0(3) 1_555 1_555 1_555
C11 Ag1 C12 32.7(5) 1_555 1_555 1_555
C11 Ag1 He1 16.3(2) 1_555 1_555 1_555
C11 Ag1 N3 142.0(3) 1_555 1_555 1_555
C11 Ag1 N1 109.6(3) 1_555 1_555 1_555
F1 C4 C1 112.2(2) 1_555 1_555 1_555
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
Ag1 N1 2.201(9) 1_555 1_555
Ag1 N3 2.201(9) 1_555 1_555
Ag1 He1 2.32(4) 1_555 1_555
Ag1 C12 2.42(3) 1_555 1_555
Ag1 C11 2.42(3) 1_555 1_555
Ag1 H11A 2.81(3) 1_555 1_555
Ag1 H11B 2.81(3) 1_555 1_555
Ag1 H12B 2.81(3) 1_555 1_555
Ag1 H12A 2.81(3) 1_555 1_555
Ag1 F7 2.86(2) 1_555 1_555
Ag1 F1 2.89(2) 1_555 1_555
Ag1 N2 3.067(7) 1_555 1_555
Ag1 N4 3.067(7) 1_555 1_555
Ag2 N4 2.201(9) 1_555 1_555
Ag2 N2 2.201(9) 1_555 1_555
Ag2 He2 2.32(4) 1_555 1_555
Ag2 C13 2.42(3) 1_555 1_555
Ag2 C14 2.42(3) 1_555 1_555
Ag2 H13A 2.81(3) 1_555 1_555
Ag2 H13B 2.81(3) 1_555 1_555
Ag2 H14B 2.81(3) 1_555 1_555
Ag2 H14A 2.81(3) 1_555 1_555
Ag2 F12 2.816(13) 1_555 1_555
Ag2 N3 3.067(7) 1_555 1_555
Ag2 N1 3.067(7) 1_555 1_555
F1 C4 1.4900000000000(17) 1_555 1_555
F1 F2 2.38881 1_555 1_555
N1 C1 1.340000000000(3) 1_555 1_555
N1 N2 1.360000000000(5) 1_555 1_555
N1 C3 2.1843775179895(11) 1_555 1_555
Br1 C2 1.876000000000(3) 1_555 1_555
Br1 F4 2.910(10) 1_555 1_555
C11 H11B 0.920000000000(18) 1_555 1_555
C11 H11A 0.92000000000(6) 1_555 1_555
C11 C12 1.36000000000(3) 1_555 1_555