#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:47:20 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1123 $
#$URL: svn://localhost/testcod/cif/7/10/00/7100012.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_7100012
loop_
_publ_author_name
'Jones, Richard H.'
'Bull, Craig L.'
'Funnell, Nicholas P.'
'Knight, Kevin S.'
'Marshall, William G.'
_publ_section_title
;
 Exploring the full range of N⋯I⋯X halogen-bonding
 interactions within a single compound using pressure
;
_journal_issue                   35
_journal_name_full               'Chemical Communications'
_journal_page_first              4663
_journal_page_last               4666
_journal_paper_doi               10.1039/D4CC00847B
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C3 Cl D9 I N'
_chemical_formula_weight         230.52
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_audit_update_record
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.6723(28)
_cell_length_b                   10.0954(27)
_cell_length_c                   9.8461(26)
_cell_measurement_temperature    250
_cell_volume                     1060.8(5)
_diffrn_ambient_temperature      250
_pd_block_id
2023-07-11T17:59|PRL67239_44_60TNS_25_phase1|WGM||
_pd_phase_name                   'TMEICl H-calc.cif'
_cod_data_source_file            d4cc00847b2.cif
_cod_data_source_block           PRL67239_44_60TNS_25_phase_1
_cod_original_cell_volume        1060.83(27)
_cod_original_formula_sum        'C3 D9 Cl I N'
_cod_database_code               7100012
_diffrn_measurement_pressure     5740000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N 0.2034(14) 0.0340(13) 0.2652(14) 1.0 Uiso 0.0031(30) 8
C C1 0.2650(14) 0.1374(14) 0.3483(15) 1.0 Uiso 0.0031(30) 8
C C2 0.3017(16) -0.0509(16) 0.2042(15) 1.0 Uiso 0.0031(30) 8
C C3 0.1278(13) -0.0450(15) 0.3604(15) 1.0 Uiso 0.0031(30) 8
D D1 0.3296(33) 0.1955(26) 0.2838(30) 1.0 Uiso 0.0127(31) 8
D D2 0.1920(26) 0.2046(31) 0.3923(30) 1.0 Uiso 0.0127(31) 8
D D3 0.3206(29) 0.0880(24) 0.435(4) 1.0 Uiso 0.0127(31) 8
D D4 0.3627(30) 0.0111(28) 0.1346(34) 1.0 Uiso 0.0127(31) 8
D D5 0.2561(29) -0.1331(34) 0.1438(34) 1.0 Uiso 0.0127(31) 8
D D6 0.3597(26) -0.0939(28) 0.2852(28) 1.0 Uiso 0.0127(31) 8
D D7 0.1838(26) -0.0915(30) 0.4246(31) 1.0 Uiso 0.0127(31) 8
D D8 0.0654(29) 0.0200(30) 0.4164(31) 1.0 Uiso 0.0127(31) 8
D D9 0.0722(29) -0.1181(31) 0.3033(28) 1.0 Uiso 0.0127(31) 8
I I 0.110(4) 0.123(4) 0.105(4) 1.0 Uiso 0.009(5) 8
Cl Cl -0.0425(23) 0.2424(23) -0.0822(24) 1.0 Uiso 0.009(5) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
N 8.0
D 72.0
C 24.0
I 8.0
Cl 8.0
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
C1 N C2 108.5(12) 1_555 . 1_555 N
C1 N C3 105.9(11) 1_555 . 1_555 N
C1 N I 109.1(12) 1_555 . 1_555 N
C2 N C3 109.5(11) 1_555 . 1_555 N
C2 N I 106.6(14) 1_555 . 1_555 N
C3 N I 117.1(16) 1_555 . 1_555 N
N C1 D1 109.49(22) 1_555 . 1_555 N
N C1 D2 109.45(22) 1_555 . 1_555 N
N C1 D3 109.44(22) 1_555 . 1_555 N
D1 C1 D2 109.51(22) 1_555 . 1_555 N
D1 C1 D3 109.46(22) 1_555 . 1_555 N
D2 C1 D3 109.49(22) 1_555 . 1_555 N
N C2 D4 109.43(22) 1_555 . 1_555 N
N C2 D5 109.46(22) 1_555 . 1_555 N
N C2 D6 109.47(22) 1_555 . 1_555 N
D4 C2 D5 109.49(22) 1_555 . 1_555 N
D4 C2 D6 109.47(22) 1_555 . 1_555 N
D5 C2 D6 109.49(22) 1_555 . 1_555 N
N C3 D7 109.41(22) 1_555 . 1_555 N
N C3 D8 109.47(22) 1_555 . 1_555 N
N C3 D9 109.48(22) 1_555 . 1_555 N
D7 C3 D8 109.50(22) 1_555 . 1_555 N
D7 C3 D9 109.47(22) 1_555 . 1_555 N
D8 C3 D9 109.50(22) 1_555 . 1_555 N
N I Cl 171.9(20) 1_555 . 1_555 N
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
N C1 1.480(9) . 1_555 N
N C2 1.481(9) . 1_555 N
N C3 1.472(9) . 1_555 N
N D7 2.027(28) . 1_555 N
N I 2.07(4) . 1_555 N
C1 N 1.480(9) . 1_555 N
C1 D1 1.11(4) . 1_555 N
C1 D2 1.12(4) . 1_555 N
C1 D3 1.15(4) . 1_555 N
C1 I 2.915(35) . 1_555 N
C2 N 1.481(9) . 1_555 N
C2 D4 1.13(4) . 1_555 N
C2 D5 1.13(4) . 1_555 N
C2 D6 1.099(34) . 1_555 N
C2 I 2.87(4) . 1_555 N
C3 N 1.472(9) . 1_555 N
C3 D7 0.99(4) . 1_555 N
C3 D8 1.08(4) . 1_555 N
C3 D9 1.10(4) . 1_555 N
D1 C1 1.11(4) . 1_555 N
D1 D2 1.82(4) . 1_555 N
D1 D3 1.84(4) . 1_555 N
D1 Cl 2.49(4) . -2_555 N
D2 C1 1.12(4) . 1_555 N
D2 D1 1.82(4) . 1_555 N
D2 D3 1.86(5) . 1_555 N
D2 I 2.86(5) . 3_555 N
D2 Cl 2.57(4) . 3_555 N
D3 C1 1.15(4) . 1_555 N
D3 D1 1.84(4) . 1_555 N
D3 D2 1.86(5) . 1_555 N
D3 I 2.81(5) . 4_555 N
D3 Cl 2.581(35) . -4_555 N
D4 C2 1.13(4) . 1_555 N
D4 D5 1.85(4) . 1_555 N
D4 D6 1.82(4) . 1_555 N
D5 C2 1.13(4) . 1_555 N
D5 D4 1.85(4) . 1_555 N
D5 D6 1.82(4) . 1_555 N
D5 I 2.87(5) . 2_545 N
D5 Cl 2.60(5) . -1_555 N
D6 C2 1.099(34) . 1_555 N
D6 D4 1.82(4) . 1_555 N
D6 D5 1.82(4) . 1_555 N
D7 N 2.027(28) . 1_555 N
D7 C3 0.99(4) . 1_555 N
D7 D8 1.69(4) . 1_555 N
D7 D9 1.71(4) . 1_555 N
D7 I 2.85(5) . 4_555 N
D8 C3 1.08(4) . 1_555 N
D8 D7 1.69(4) . 1_555 N
D8 D9 1.79(4) . 1_555 N
D8 Cl 2.66(4) . 3_555 N
D9 C3 1.10(4) . 1_555 N
D9 D7 1.71(4) . 1_555 N
D9 D8 1.79(4) . 1_555 N
D9 Cl 2.53(4) . -1_555 N
I N 2.07(4) . 1_555 N
I C1 2.915(35) . 1_555 N
I C2 2.87(4) . 1_555 N
I D2 2.86(5) . 3_554 N
I D3 2.81(5) . 4_554 N
I D5 2.87(5) . 2_555 N
I D7 2.85(5) . 4_554 N
I Cl 2.74(4) . 1_555 N
Cl D1 2.49(4) . -2_455 N
Cl D2 2.57(4) . 3_554 N
Cl D3 2.581(35) . -4_455 N
Cl D5 2.60(5) . -1_555 N
Cl D8 2.66(4) . 3_554 N
Cl D9 2.53(4) . -1_555 N
Cl I 2.74(4) . 1_555 N
loop_
_pd_block_diffractogram_id
2023-07-11T17:59|PRL67239_44_60TNS_25_H_01|WGM|PEARL