#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:47:20 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1123 $
#$URL: svn://crystallography.net/testcod/cif/7/10/00/7100013.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_7100013
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                   10.2662(16)
_cell_length_b                   7.4188(8)
_cell_length_c                   8.0016(10)
_cell_measurement_temperature    250
_cell_volume                     609.42(14)
_diffrn_ambient_temperature      250
_pd_block_id
2023-07-13T11:51|PRL67152_59_60TNS_25_phase1|WGM||
_pd_phase_name                   TMEAMI.cif
_cod_data_source_file            d4cc00847b2.cif
_cod_data_source_block           PRL67152_59_60TNS_25_phase_1
_cod_original_cell_volume        609.43(9)
_cod_database_code               7100013
_diffrn_measurement_pressure     4960000
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 -0.2415(10) 0.25 0.2753(11) 1.0 Uiso 0.0088(16) 4
C C1 -0.1607(7) 0.0891(9) 0.2971(10) 1.0 Uiso 0.0088(16) 8
C C2 -0.3155(11) 0.25 0.1173(11) 1.0 Uiso 0.0088(16) 4
D D1 -0.1121(11) 0.0910(16) 0.4193(12) 1.0 Uiso 0.0240(18) 8
D D2 -0.2239(12) -0.0303(13) 0.2892(17) 1.0 Uiso 0.0240(18) 8
D D3 -0.0898(9) 0.0868(16) 0.1959(13) 1.0 Uiso 0.0240(18) 8
D D4 -0.2472(16) 0.25 0.0119(16) 1.0 Uiso 0.0240(18) 4
D D5 -0.3750(12) 0.1279(14) 0.1133(14) 1.0 Uiso 0.0240(18) 8
I I1 -0.3862(20) 0.25 0.4975(25) 1.0 Uiso 0.0184(33) 4
I I2 -0.5628(17) 0.25 0.7718(25) 1.0 Uiso 0.0184(33) 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 109.3(9) 1_555 . 3_555 N
C1 N1 C2 113.2(5) 1_555 . 1_555 N
C1 N1 I1 105.8(5) 1_555 . 1_555 N
C1 N1 C2 113.2(5) 3_555 . 1_555 N
C1 N1 I1 105.8(5) 3_555 . 1_555 N
C2 N1 I1 109.1(8) 1_555 . 1_555 N
N1 C1 D1 110.7(8) 1_555 . 1_555 N
N1 C1 D2 108.4(7) 1_555 . 1_555 N
N1 C1 D3 107.6(8) 1_555 . 1_555 N
D1 C1 D2 109.3(8) 1_555 . 1_555 N
D1 C1 D3 111.0(8) 1_555 . 1_555 N
D2 C1 D3 109.8(9) 1_555 . 1_555 N
N1 C2 D4 109.2(10) 1_555 . 1_555 N
N1 C2 D5 108.2(7) 1_555 . 1_555 N
N1 C2 D5 108.2(7) 1_555 . 3_555 N
D4 C2 D5 109.5(8) 1_555 . 1_555 N
D4 C2 D5 109.5(8) 1_555 . 3_555 N
D5 C2 D5 112.0(17) 1_555 . 3_555 N
N1 I1 I2 180.000(6) 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 1.464(7) . 1_555 N
N1 C1 1.464(7) . 3_555 N
N1 C2 1.475(8) . 1_555 N
N1 I1 2.317(24) . 1_555 N
C1 N1 1.464(7) . 1_555 N
C1 D1 1.098(8) . 1_555 N
C1 D2 1.099(8) . 1_555 N
C1 D3 1.089(8) . 1_555 N
C2 N1 1.475(8) . 1_555 N
C2 D4 1.097(9) . 1_555 N
C2 D5 1.093(8) . 1_555 N
C2 D5 1.093(8) . 3_555 N
D1 C1 1.098(8) . 1_555 N
D1 D2 1.792(12) . 1_555 N
D1 D3 1.802(12) . 1_555 N
D1 I2 2.785(21) . -2_556 N
D2 C1 1.099(8) . 1_555 N
D2 D1 1.792(12) . 1_555 N
D2 D3 1.790(12) . 1_555 N
D2 I2 2.774(17) . -1_456 N
D3 C1 1.089(8) . 1_555 N
D3 D1 1.802(12) . 1_555 N
D3 D2 1.790(12) . 1_555 N
D3 I1 2.869(20) . -2_555 N
D4 C2 1.097(9) . 1_555 N
D4 D5 1.789(13) . 1_555 N
D4 D5 1.789(13) . 3_555 N
D5 C2 1.093(8) . 1_555 N
D5 D4 1.789(13) . 1_555 N
D5 D5 1.812(20) . 3_555 N
I1 N1 2.317(24) . 1_555 N
I1 D3 2.869(20) . -2_455 N
I1 D3 2.869(20) . -4_455 N
I1 I2 2.846(29) . 1_555 N
I1 I2 3.799(28) . -2_556 N
I2 D1 2.785(21) . -2_456 N
I2 D1 2.785(21) . -4_456 N
I2 D2 2.774(17) . -1_456 N
I2 D2 2.774(17) . -3_456 N
I2 I1 2.846(29) . 1_555 N
I2 I1 3.799(28) . -2_456 N
loop_
_pd_block_diffractogram_id
2023-07-13T11:51|PRL67152_59_60TNS_25_H_01|WGM|PEARL
