#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:47:20 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1123 $
#$URL: svn://crystallography.net/testcod/cif/7/10/00/7100011.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_7100011
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 D9 I2 N'
_chemical_formula_weight         321.97
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   10.5269(18)
_cell_length_b                   7.6534(9)
_cell_length_c                   8.1036(11)
_cell_measurement_temperature    250
_cell_volume                     652.88(16)
_diffrn_ambient_temperature      250
_pd_block_id
2023-07-13T11:49|PRL67120_31_42TNS_25_phase1|WGM||
_pd_phase_name                   TMEAMI.cif
_cod_data_source_file            d4cc00847b2.cif
_cod_data_source_block           PRL67120_31_42TNS_25_phase_1
_cod_original_cell_volume        652.88(9)
_cod_database_code               7100011
_diffrn_measurement_pressure     2829000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-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 N1 -0.2440(11) 0.25 0.2770(11) 1.0 Uiso 0.0071(16) 4
C C1 -0.1647(8) 0.0936(9) 0.2922(9) 1.0 Uiso 0.0071(16) 8
C C2 -0.3148(11) 0.25 0.1216(11) 1.0 Uiso 0.0071(16) 4
D D1 -0.1164(12) 0.0945(17) 0.4104(12) 1.0 Uiso 0.0250(18) 8
D D2 -0.2274(12) -0.0208(12) 0.2854(18) 1.0 Uiso 0.0250(18) 8
D D3 -0.0976(10) 0.0917(16) 0.1931(14) 1.0 Uiso 0.0250(18) 8
D D4 -0.2476(14) 0.25 0.0189(16) 1.0 Uiso 0.0250(18) 4
D D5 -0.3772(12) 0.1343(14) 0.1151(14) 1.0 Uiso 0.0250(18) 8
I I1 -0.3935(21) 0.25 0.4854(24) 1.0 Uiso 0.025(4) 4
I I2 -0.5636(18) 0.25 0.7792(29) 1.0 Uiso 0.025(4) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
N 4.0
D 36.0
C 12.0
I 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 N1 C1 109.6(10) 1_555 . 3_555 N
C1 N1 C2 111.3(6) 1_555 . 1_555 N
C1 N1 I1 109.1(6) 1_555 . 1_555 N
C1 N1 C2 111.3(6) 3_555 . 1_555 N
C1 N1 I1 109.1(6) 3_555 . 1_555 N
C2 N1 I1 106.4(9) 1_555 . 1_555 N
N1 C1 D1 109.6(8) 1_555 . 1_555 N
N1 C1 D2 107.7(7) 1_555 . 1_555 N
N1 C1 D3 108.9(8) 1_555 . 1_555 N
D1 C1 D2 109.3(9) 1_555 . 1_555 N
D1 C1 D3 110.7(8) 1_555 . 1_555 N
D2 C1 D3 110.4(8) 1_555 . 1_555 N
N1 C2 D4 109.0(10) 1_555 . 1_555 N
N1 C2 D5 110.1(8) 1_555 . 1_555 N
N1 C2 D5 110.1(8) 1_555 . 3_555 N
D4 C2 D5 110.4(8) 1_555 . 1_555 N
D4 C2 D5 110.4(8) 1_555 . 3_555 N
D5 C2 D5 106.7(18) 1_555 . 3_555 N
N1 I1 I2 173.9(11) 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
N1 C1 1.465(7) . 1_555 N
N1 C1 1.465(7) . 3_555 N
N1 C2 1.464(9) . 1_555 N
N1 I1 2.308(24) . 1_555 N
C1 N1 1.465(7) . 1_555 N
C1 D1 1.085(8) . 1_555 N
C1 D2 1.098(8) . 1_555 N
C1 D3 1.070(8) . 1_555 N
C1 I1 3.112(21) . 1_555 N
C2 N1 1.464(9) . 1_555 N
C2 D4 1.092(9) . 1_555 N
C2 D5 1.103(8) . 1_555 N
C2 D5 1.103(8) . 3_555 N
C2 I1 3.062(23) . 1_555 N
D1 C1 1.085(8) . 1_555 N
D1 D2 1.781(13) . 1_555 N
D1 D3 1.773(12) . 1_555 N
D1 I2 2.837(23) . -2_556 N
D2 C1 1.098(8) . 1_555 N
D2 D1 1.781(13) . 1_555 N
D2 D3 1.780(12) . 1_555 N
D2 I1 3.159(20) . 1_555 N
D2 I2 2.862(18) . -1_456 N
D3 C1 1.070(8) . 1_555 N
D3 D1 1.773(12) . 1_555 N
D3 D2 1.780(12) . 1_555 N
D3 I1 3.111(15) . 2_444 N
D3 I1 2.859(22) . -2_555 N
D4 C2 1.092(9) . 1_555 N
D4 D5 1.803(14) . 1_555 N
D4 D5 1.803(14) . 3_555 N
D4 I2 3.097(25) . -2_555 N
D5 C2 1.103(8) . 1_555 N
D5 D4 1.803(14) . 1_555 N
D5 D5 1.771(22) . 3_555 N
D5 I1 3.133(21) . 1_555 N
D5 I2 3.126(12) . -1_456 N
I1 N1 2.308(24) . 1_555 N
I1 C1 3.112(21) . 1_555 N
I1 C1 3.112(21) . 3_555 N
I1 C2 3.062(23) . 1_555 N
I1 D2 3.159(20) . 1_555 N
I1 D2 3.159(20) . 3_555 N
I1 D3 3.111(15) . 2_455 N
I1 D3 3.111(15) . 4_455 N
I1 D3 2.859(22) . -2_455 N
I1 D3 2.859(22) . -4_455 N
I1 D5 3.133(21) . 1_555 N
I1 D5 3.133(21) . 3_555 N
I1 I2 2.979(30) . 1_555 N
I1 I2 3.963(31) . -2_556 N
I2 D1 2.837(23) . -2_456 N
I2 D1 2.837(23) . -4_456 N
I2 D2 2.862(18) . -1_456 N
I2 D2 2.862(18) . -3_456 N
I2 D4 3.097(25) . -2_455 N
I2 D5 3.126(12) . -1_456 N
I2 D5 3.126(12) . -3_456 N
I2 I1 2.979(30) . 1_555 N
I2 I1 3.963(31) . -2_456 N
loop_
_pd_block_diffractogram_id
2023-07-13T11:49|PRL67120_31_42TNS_25_H_01|WGM|PEARL
