#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:55:54 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1150 $
#$URL: svn://crystallography.net/testcod/cif/7/20/00/7200033.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_7200033
loop_
_publ_author_name
'Marshall, William G.'
'Jones, Richard H.'
'Knight, Kevin S.'
'Clews, John'
'Darton, Richard J.'
'Miller, William'
'Coles, Simon J.'
'Pitak, Mateusz B.'
_publ_section_title
;
 Structural organization in the trimethylamine iodine monochloride complex
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5194
_journal_page_last               5201
_journal_paper_doi               10.1039/C7CE00869D
_journal_volume                  19
_journal_year                    2017
_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
;
2017-02-08 deposited with the CCDC.
2017-06-26 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                   11.4812(7)
_cell_length_b                   10.9618(6)
_cell_length_c                   10.6723(6)
_cell_measurement_temperature    110
_cell_volume                     1343.16(13)
_diffrn_ambient_temperature      110
_diffrn_measurement_device_type  'ISIS HRPD '
_diffrn_radiation_type           neutron
_exptl_crystal_colour            Orange
_pd_block_id                     2013-11-23T04:03|TMA-ICL-OUT_phase1|r||
_pd_char_colour                  yellow
_pd_instr_location               'ISIS spallation source, England'
_pd_meas_scan_method             tof
_pd_phase_name                   TMAICL482648
_pd_proc_ls_prof_R_factor        0.0113
_pd_proc_ls_prof_wR_expected     0.0063
_pd_proc_ls_prof_wR_factor       0.0135
_refine_ls_goodness_of_fit_all   2.64
_refine_ls_R_Fsqd_factor         0.08792
_refine_ls_shift/su_max          0.01
_cod_data_source_file            c7ce00869d1.cif
_cod_data_source_block           TMA-ICL-OUT_phase_1
_cod_original_cell_volume        1343.16(21)
_cod_original_formula_sum        'C3 D9 Cl I N'
_cod_database_code               7200033
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
I I1 0.4026(5) 0.3658(4) 0.6026(4) 1.0 Uiso 0.0197(14) 8
Cl Cl2 0.52932(26) 0.25636(22) 0.43800(27) 1.0 Uiso 0.0203(8) 8
N N3 0.29339(23) 0.46286(23) 0.75197(31) 1.0 Uiso 0.0038(5) 8
C C1 0.23415(34) 0.3695(4) 0.8279(4) 1.0 Uiso 0.0108(11) 8
C C2 0.37219(34) 0.5395(4) 0.8340(4) 1.0 Uiso 0.0108(11) 8
C C3 0.2046(4) 0.5392(4) 0.6898(4) 1.0 Uiso 0.0194(11) 8
D H11 0.1828(4) 0.4159(4) 0.9025(4) 1.0 Uiso 0.0309(14) 8
D H12 0.1793(4) 0.3170(4) 0.7674(4) 1.0 Uiso 0.0283(14) 8
D H13 0.3049(4) 0.30837(35) 0.8689(4) 1.0 Uiso 0.0214(11) 8
D H21 0.3221(4) 0.5899(4) 0.9011(4) 1.0 Uiso 0.0234(11) 8
D H22 0.4343(4) 0.4776(4) 0.87695(32) 1.0 Uiso 0.0171(12) 8
D H23 0.42092(35) 0.60405(31) 0.7699(4) 1.0 Uiso 0.0234(13) 8
D H31 0.1505(4) 0.5809(4) 0.7598(4) 1.0 Uiso 0.0339(14) 8
D H32 0.2554(4) 0.6099(5) 0.6320(4) 1.0 Uiso 0.0283(13) 8
D H33 0.1531(5) 0.4830(4) 0.6286(5) 1.0 Uiso 0.0354(13) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
I 8.0
Cl 8.0
N 8.0
C 24.0
D 72.0
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
Cl2 I1 N3 178.69(25) 1_555 . 1_555 N
I1 N3 C1 108.25(27) 1_555 . 1_555 N
I1 N3 C2 109.47(24) 1_555 . 1_555 N
I1 N3 C3 109.15(30) 1_555 . 1_555 N
C1 N3 C2 110.10(30) 1_555 . 1_555 N
C1 N3 C3 108.81(32) 1_555 . 1_555 N
C2 N3 C3 111.00(28) 1_555 . 1_555 N
N3 C1 H11 108.7(4) 1_555 . 1_555 N
N3 C1 H12 108.3(5) 1_555 . 1_555 N
N3 C1 H13 106.9(4) 1_555 . 1_555 N
H11 C1 H12 111.5(5) 1_555 . 1_555 N
H11 C1 H13 111.7(6) 1_555 . 1_555 N
H12 C1 H13 109.6(5) 1_555 . 1_555 N
N3 C2 H21 110.6(4) 1_555 . 1_555 N
N3 C2 H22 106.9(4) 1_555 . 1_555 N
N3 C2 H23 107.0(4) 1_555 . 1_555 N
H21 C2 H22 113.1(5) 1_555 . 1_555 N
H21 C2 H23 110.3(5) 1_555 . 1_555 N
H22 C2 H23 108.7(5) 1_555 . 1_555 N
N3 C3 H31 109.1(5) 1_555 . 1_555 N
N3 C3 H32 105.8(4) 1_555 . 1_555 N
N3 C3 H33 109.2(5) 1_555 . 1_555 N
H31 C3 H32 112.4(6) 1_555 . 1_555 N
H31 C3 H33 110.4(6) 1_555 . 1_555 N
H32 C3 H33 109.9(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
I1 Cl2 2.578(6) . 1_555 N
I1 N3 2.290(5) . 1_555 N
Cl2 I1 2.578(6) . 1_555 N
N3 I1 2.290(5) . 1_555 N
N3 C1 1.472(5) . 1_555 N
N3 C2 1.513(4) . 1_555 N
N3 C3 1.477(5) . 1_555 N
C1 N3 1.472(5) . 1_555 N
C1 H11 1.114(5) . 1_555 N
C1 H12 1.070(4) . 1_555 N
C1 H13 1.140(5) . 1_555 N
C2 N3 1.513(4) . 1_555 N
C2 H21 1.072(5) . 1_555 N
C2 H22 1.086(5) . 1_555 N
C2 H23 1.133(4) . 1_555 N
C3 N3 1.477(5) . 1_555 N
C3 H31 1.074(5) . 1_555 N
C3 H32 1.149(5) . 1_555 N
C3 H33 1.075(5) . 1_555 N
H11 C1 1.114(5) . 1_555 N
H11 H12 1.805(6) . 1_555 N
H11 H13 1.866(7) . 1_555 N
H12 C1 1.070(4) . 1_555 N
H12 H11 1.805(6) . 1_555 N
H12 H13 1.806(7) . 1_555 N
H13 C1 1.140(5) . 1_555 N
H13 H11 1.866(7) . 1_555 N
H13 H12 1.806(7) . 1_555 N
H21 C2 1.072(5) . 1_555 N
H21 H22 1.800(6) . 1_555 N
H21 H23 1.809(6) . 1_555 N
H22 C2 1.086(5) . 1_555 N
H22 H21 1.800(6) . 1_555 N
H22 H23 1.803(5) . 1_555 N
H23 C2 1.133(4) . 1_555 N
H23 H21 1.809(6) . 1_555 N
H23 H22 1.803(5) . 1_555 N
H31 C3 1.074(5) . 1_555 N
H31 H32 1.847(7) . 1_555 N
H31 H33 1.764(7) . 1_555 N
H32 C3 1.149(5) . 1_555 N
H32 H31 1.847(7) . 1_555 N
H32 H33 1.821(7) . 1_555 N
H33 C3 1.075(5) . 1_555 N
H33 H31 1.764(7) . 1_555 N
H33 H32 1.821(7) . 1_555 N
loop_
_pd_block_diffractogram_id
2013-11-23T04:03|TMA-ICL-OUT_H_01|r|hrpd
2013-11-23T04:03|TMA-ICL-OUT_H_02|r|hrpd
2013-11-23T04:03|TMA-ICL-OUT_H_03|r|hrpd
