#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:57:20 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1157 $
#$URL: svn://localhost/testcod/cif/7/20/00/7200067.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_7200067
loop_
_publ_author_name
'Marshall, W. G.'
'Jones, R. H.'
'Knight, K. S.'
_publ_section_title
;
 The thermal expansion properties of halogen bond containing 1,4 dioxane
 halogen complexes
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5269
_journal_page_last               5277
_journal_paper_doi               10.1039/C9CE00803A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C4 D8 I2 O2'
_chemical_formula_weight         349.96
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_update_record
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.2856(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.12152(10)
_cell_length_b                   9.23286(8)
_cell_length_c                   4.30911(4)
_cell_measurement_temperature    4.2
_cell_volume                     402.684(6)
_diffrn_ambient_temperature      4.2
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_pd_block_id                     2018-08-25T17:54|T2_ISO_phase1|WGM||
_pd_phase_name                   'dioxane-I2 - QOJKEF'
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            c9ce00803a2.cif
_cod_data_source_block           T2_ISO_phase_1
_cod_original_cell_volume        402.685(9)
_cod_database_code               7200067
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O 0.0111(9) 0.0 0.0002(8) 0.0034(9) 0.0 0.0080(9)
C 0.0078(5) -0.0017(5) -0.0004(5) 0.0067(5) -0.0018(5) 0.0111(6)
D1 0.0185(7) -0.0010(5) 0.0045(6) 0.0142(6) 0.0007(5) 0.0220(8)
D2 0.0191(6) -0.0016(5) -0.0055(5) 0.0240(8) -0.0042(5) 0.0217(7)
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 I 0.62562(13) 0.5 0.39275(29) 1.0 Uiso 0.0017(4) 4
O O 0.88568(14) 0.5 0.18404(31) 1.0 Uani 0.00751 4
C C 0.92597(10) 0.37226(11) 0.02025(25) 1.0 Uani 0.00854 8
D D1 0.89407(10) 0.27941(11) 0.15999(24) 1.0 Uani 0.01823 8
D D2 0.87680(10) 0.37043(11) -0.20774(24) 1.0 Uani 0.02162 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
I 4.0
O 4.0
C 8.0
D 16.0
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
C O C 110.58(11) 1_555 . -2_565 n
O C C 109.98(9) 1_555 . 2_755 n
O C D1 106.69(10) 1_555 . 1_555 n
O C D2 108.89(11) 1_555 . 1_555 n
C C D1 111.01(9) 2_755 . 1_555 n
C C D2 110.00(13) 2_755 . 1_555 n
D1 C D2 110.20(13) 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
I I 2.7100(26) . 2_656 n
I O 2.7858(17) . 1_555 n
O I 2.7858(17) . 1_555 n
O C 1.4347(12) . 1_555 n
O C 1.4347(12) . -2_565 n
O D1 2.0411(10) . 1_555 n
O D1 2.0411(10) . -2_565 n
C O 1.4347(12) . 1_555 n
C C 1.5096(19) . 2_755 n
C D1 1.0971(13) . 1_555 n
C D2 1.0992(12) . 1_555 n
D1 O 2.0411(10) . 1_555 n
D1 C 1.0971(13) . 1_555 n
D1 D2 1.8013(14) . 1_555 n
D2 C 1.0992(12) . 1_555 n
D2 D1 1.8013(14) . 1_555 n
loop_
_pd_block_diffractogram_id
2018-08-25T17:54|T2_ISO_H_01|WGM|hrpd
2018-08-25T17:54|T2_ISO_H_02|WGM|hrpd