#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:47:20 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1123 $
#$URL: svn://crystallography.net/testcod/cif/7/10/00/7100000.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_7100000
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                   11.560(4)
_cell_length_b                   11.0812(33)
_cell_length_c                   10.784(4)
_cell_measurement_temperature    250
_cell_volume                     1381.4(8)
_diffrn_ambient_temperature      250
_pd_block_id
2023-07-11T17:45|PRL67207_12_6TNS_250_phase1|WGM||
_pd_phase_name                   'TMEICl H-calc.cif'
_cod_data_source_file            d4cc00847b2.cif
_cod_data_source_block           PRL67207_12_6TNS_250_phase_1
_cod_original_cell_volume        1381.4(4)
_cod_original_formula_sum        'C3 D9 Cl I N'
_cod_database_code               7100000
_diffrn_measurement_pressure     136000
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 0.2061(18) 0.0347(20) 0.2471(23) 1.0 Uiso 0.027(5) 8
C C1 0.2636(22) 0.1262(21) 0.3255(24) 1.0 Uiso 0.027(5) 8
C C2 0.2947(23) -0.0412(24) 0.1854(27) 1.0 Uiso 0.027(5) 8
C C3 0.1309(20) -0.0357(23) 0.3306(27) 1.0 Uiso 0.027(5) 8
D D1 0.323(4) 0.174(4) 0.268(4) 1.0 Uiso 0.039(5) 8
D D2 0.208(4) 0.184(4) 0.365(4) 1.0 Uiso 0.039(5) 8
D D3 0.318(4) 0.083(4) 0.400(4) 1.0 Uiso 0.039(5) 8
D D4 0.348(4) 0.0076(34) 0.132(4) 1.0 Uiso 0.039(5) 8
D D5 0.247(4) -0.110(4) 0.126(4) 1.0 Uiso 0.039(5) 8
D D6 0.344(4) -0.086(4) 0.264(4) 1.0 Uiso 0.039(5) 8
D D7 0.180(4) -0.0776(33) 0.395(5) 1.0 Uiso 0.039(5) 8
D D8 0.072(4) 0.024(4) 0.378(4) 1.0 Uiso 0.039(5) 8
D D9 0.086(4) -0.1025(31) 0.276(4) 1.0 Uiso 0.039(5) 8
I I 0.091(4) 0.138(4) 0.100(4) 1.0 Uiso 0.024(6) 8
Cl Cl -0.0352(29) 0.2464(25) -0.0596(23) 1.0 Uiso 0.024(6) 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 109.6(20) 1_555 . 1_555 N
C1 N C3 106.2(19) 1_555 . 1_555 N
C1 N I 107.8(19) 1_555 . 1_555 N
C2 N C3 112.4(21) 1_555 . 1_555 N
C2 N I 111.1(19) 1_555 . 1_555 N
C3 N I 109.5(18) 1_555 . 1_555 N
N C1 D1 107.2(25) 1_555 . 1_555 N
N C1 D2 113.1(25) 1_555 . 1_555 N
N C1 D3 111.6(25) 1_555 . 1_555 N
D1 C1 D2 110.1(27) 1_555 . 1_555 N
D1 C1 D3 105.6(27) 1_555 . 1_555 N
D2 C1 D3 109.0(27) 1_555 . 1_555 N
N C2 D4 112.3(25) 1_555 . 1_555 N
N C2 D5 107.3(24) 1_555 . 1_555 N
N C2 D6 104.7(24) 1_555 . 1_555 N
D4 C2 D5 109.4(26) 1_555 . 1_555 N
D4 C2 D6 110.9(26) 1_555 . 1_555 N
D5 C2 D6 112.0(27) 1_555 . 1_555 N
N C3 D7 109.4(25) 1_555 . 1_555 N
N C3 D8 109.9(24) 1_555 . 1_555 N
N C3 D9 108.1(25) 1_555 . 1_555 N
D7 C3 D8 108.1(27) 1_555 . 1_555 N
D7 C3 D9 109.5(27) 1_555 . 1_555 N
D8 C3 D9 111.8(26) 1_555 . 1_555 N
N I Cl 179.1(23) 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 1.479(9) . 1_555 N
N C2 1.482(9) . 1_555 N
N C3 1.476(9) . 1_555 N
N D7 2.04(5) . 1_555 N
N I 2.36(5) . 1_555 N
C1 N 1.479(9) . 1_555 N
C1 D1 1.07(5) . 1_555 N
C1 D2 1.00(5) . 1_555 N
C1 D3 1.12(5) . 1_555 N
C2 N 1.482(9) . 1_555 N
C2 D4 1.01(5) . 1_555 N
C2 D5 1.14(5) . 1_555 N
C2 D6 1.14(5) . 1_555 N
C3 N 1.476(9) . 1_555 N
C3 D7 1.01(6) . 1_555 N
C3 D8 1.08(5) . 1_555 N
C3 D9 1.08(5) . 1_555 N
D1 C1 1.07(5) . 1_555 N
D1 D2 1.70(6) . 1_555 N
D1 D3 1.75(5) . 1_555 N
D2 C1 1.00(5) . 1_555 N
D2 D1 1.70(6) . 1_555 N
D2 D3 1.73(6) . 1_555 N
D3 C1 1.12(5) . 1_555 N
D3 D1 1.75(5) . 1_555 N
D3 D2 1.73(6) . 1_555 N
D4 C2 1.01(5) . 1_555 N
D4 D5 1.75(5) . 1_555 N
D4 D6 1.77(6) . 1_555 N
D5 C2 1.14(5) . 1_555 N
D5 D4 1.75(5) . 1_555 N
D5 D6 1.89(6) . 1_555 N
D6 C2 1.14(5) . 1_555 N
D6 D4 1.77(6) . 1_555 N
D6 D5 1.89(6) . 1_555 N
D7 N 2.04(5) . 1_555 N
D7 C3 1.01(6) . 1_555 N
D7 D8 1.69(6) . 1_555 N
D7 D9 1.71(5) . 1_555 N
D8 C3 1.08(5) . 1_555 N
D8 D7 1.69(6) . 1_555 N
D8 D9 1.79(6) . 1_555 N
D9 C3 1.08(5) . 1_555 N
D9 D7 1.71(5) . 1_555 N
D9 D8 1.79(6) . 1_555 N
I N 2.36(5) . 1_555 N
I Cl 2.56(4) . 1_555 N
Cl I 2.56(4) . 1_555 N
loop_
_pd_block_diffractogram_id
2023-07-11T17:45|PRL67207_12_6TNS_250_H_01|WGM|PEARL
