#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:47:20 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1123 $
#$URL: svn://crystallography.net/testcod/cif/7/10/00/7100004.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_7100004
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                   10.9778(17)
_cell_length_b                   8.0779(9)
_cell_length_c                   8.2783(11)
_cell_measurement_temperature    250
_cell_volume                     734.10(17)
_diffrn_ambient_temperature      250
_pd_block_id
2023-07-13T11:47|PRL67093_03_19TNS_25_phase1|WGM||
_pd_phase_name                   TMEAMI.cif
_cod_data_source_file            d4cc00847b2.cif
_cod_data_source_block           PRL67093_03_19TNS_25_phase_1
_cod_original_cell_volume        734.10(10)
_cod_database_code               7100004
_diffrn_measurement_pressure     751000
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 -0.2471(11) 0.25 0.2773(12) 1.0 Uiso 0.0163(19) 4
C C1 -0.1716(7) 0.1003(9) 0.2894(10) 1.0 Uiso 0.0163(19) 8
C C2 -0.3215(11) 0.25 0.1301(13) 1.0 Uiso 0.0163(19) 4
D D1 -0.1253(11) 0.1006(19) 0.4034(14) 1.0 Uiso 0.0478(23) 8
D D2 -0.2314(11) -0.0099(13) 0.2844(21) 1.0 Uiso 0.0478(23) 8
D D3 -0.1079(12) 0.0996(17) 0.1907(15) 1.0 Uiso 0.0478(23) 8
D D4 -0.2620(17) 0.25 0.0255(17) 1.0 Uiso 0.0478(23) 4
D D5 -0.3747(11) 0.1366(14) 0.1296(15) 1.0 Uiso 0.0478(23) 8
I I1 -0.3883(20) 0.25 0.4924(25) 1.0 Uiso 0.036(4) 4
I I2 -0.5486(18) 0.25 0.7655(26) 1.0 Uiso 0.036(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 110.8(10) 1_555 . 3_555 N
C1 N1 C2 111.8(6) 1_555 . 1_555 N
C1 N1 I1 108.6(6) 1_555 . 1_555 N
C1 N1 C2 111.8(6) 3_555 . 1_555 N
C1 N1 I1 108.6(6) 3_555 . 1_555 N
C2 N1 I1 105.1(10) 1_555 . 1_555 N
N1 C1 D1 109.0(9) 1_555 . 1_555 N
N1 C1 D2 109.0(8) 1_555 . 1_555 N
N1 C1 D3 108.6(9) 1_555 . 1_555 N
D1 C1 D2 108.5(9) 1_555 . 1_555 N
D1 C1 D3 111.1(9) 1_555 . 1_555 N
D2 C1 D3 110.7(9) 1_555 . 1_555 N
N1 C2 D4 109.1(10) 1_555 . 1_555 N
N1 C2 D5 107.6(8) 1_555 . 1_555 N
N1 C2 D5 107.6(8) 1_555 . 3_555 N
D4 C2 D5 108.7(9) 1_555 . 1_555 N
D4 C2 D5 108.7(9) 1_555 . 3_555 N
D5 C2 D5 115.0(21) 1_555 . 3_555 N
N1 I1 I2 176.8(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 1.469(8) . 1_555 N
N1 C1 1.469(8) . 3_555 N
N1 C2 1.467(9) . 1_555 N
N1 I1 2.361(25) . 1_555 N
C1 N1 1.469(8) . 1_555 N
C1 D1 1.072(9) . 1_555 N
C1 D2 1.107(8) . 1_555 N
C1 D3 1.076(9) . 1_555 N
C1 I1 3.153(22) . 1_555 N
C2 N1 1.467(9) . 1_555 N
C2 D4 1.085(10) . 1_555 N
C2 D5 1.086(8) . 1_555 N
C2 D5 1.086(8) . 3_555 N
C2 I1 3.087(24) . 1_555 N
D1 C1 1.072(9) . 1_555 N
D1 D2 1.768(13) . 1_555 N
D1 D3 1.771(13) . 1_555 N
D1 I1 3.215(23) . 1_555 N
D1 I2 3.111(21) . -2_556 N
D2 C1 1.107(8) . 1_555 N
D2 D1 1.768(13) . 1_555 N
D2 D3 1.795(13) . 1_555 N
D2 I1 3.215(21) . 1_555 N
D2 I2 3.125(19) . -1_456 N
D3 C1 1.076(9) . 1_555 N
D3 D1 1.771(13) . 1_555 N
D3 D2 1.795(13) . 1_555 N
D3 I1 3.267(18) . 2_444 N
D3 I1 3.096(23) . -2_555 N
D4 C2 1.085(10) . 1_555 N
D4 D5 1.764(15) . 1_555 N
D4 D5 1.764(15) . 3_555 N
D5 C2 1.086(8) . 1_555 N
D5 D4 1.764(15) . 1_555 N
D5 D5 1.832(23) . 3_555 N
D5 I1 3.143(23) . 1_555 N
I1 N1 2.361(25) . 1_555 N
I1 C1 3.153(22) . 1_555 N
I1 C1 3.153(22) . 3_555 N
I1 C2 3.087(24) . 1_555 N
I1 D1 3.215(23) . 1_555 N
I1 D1 3.215(23) . 3_555 N
I1 D2 3.215(21) . 1_555 N
I1 D2 3.215(21) . 3_555 N
I1 D3 3.267(18) . 2_455 N
I1 D3 3.267(18) . 4_455 N
I1 D3 3.096(23) . -2_455 N
I1 D3 3.096(23) . -4_455 N
I1 D5 3.143(23) . 1_555 N
I1 D5 3.143(23) . 3_555 N
I1 I2 2.865(27) . 1_555 N
I1 I2 4.234(27) . -2_556 N
I2 D1 3.111(21) . -2_456 N
I2 D1 3.111(21) . -4_456 N
I2 D2 3.125(19) . -1_456 N
I2 D2 3.125(19) . -3_456 N
I2 I1 2.865(27) . 1_555 N
I2 I1 4.234(27) . -2_456 N
loop_
_pd_block_diffractogram_id
2023-07-13T11:47|PRL67093_03_19TNS_25_H_01|WGM|PEARL
