#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:57:20 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1157 $
#$URL: svn://crystallography.net/testcod/cif/7/20/00/7200060.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_7200060
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                 90.1903(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.12899(10)
_cell_length_b                   9.24234(9)
_cell_length_c                   4.31920(4)
_cell_measurement_temperature    50
_cell_volume                     404.342(7)
_diffrn_ambient_temperature      50
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_pd_block_id
2018-08-25T19:19|DIOXANE-I2-50KBT_ISO_phase1|WGM||
_pd_phase_name                   'dioxane-I2 - QOJKEF'
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            c9ce00803a2.cif
_cod_data_source_block           DIOXANE-I2-50KBT_ISO_phase_1
_cod_original_cell_volume        404.343(10)
_cod_database_code               7200060
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 0.0165(10) 0.0 -0.0008(9) 0.0074(9) 0.0 0.0102(10)
C 0.0121(6) -0.0036(6) 0.0009(5) 0.0103(6) -0.0022(5) 0.0149(6)
D1 0.0221(8) -0.0006(6) 0.0050(7) 0.0170(7) 0.0016(6) 0.0310(8)
D2 0.0237(7) -0.0019(6) -0.0060(6) 0.0293(9) -0.0049(6) 0.0274(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 0.62537(15) 0.5 0.39309(32) 1.0 Uiso 0.0044(4) 4
O O 0.88589(16) 0.5 0.18328(34) 1.0 Uani 0.0114 4
C C 0.92617(12) 0.37236(13) 0.02029(29) 1.0 Uani 0.01242 8
D D1 0.89407(12) 0.27994(12) 0.15943(28) 1.0 Uani 0.02339 8
D D2 0.87710(12) 0.37035(12) -0.20711(28) 1.0 Uani 0.02679 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 110.73(13) 1_555 . -2_565 n
O C C 109.96(11) 1_555 . 2_755 n
O C D1 106.68(12) 1_555 . 1_555 n
O C D2 108.90(13) 1_555 . 1_555 n
C C D1 111.15(11) 2_755 . 1_555 n
C C D2 110.00(15) 2_755 . 1_555 n
D1 C D2 110.07(16) 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 2.7053(28) . 2_656 n
I O 2.7930(19) . 1_555 n
O I 2.7930(19) . 1_555 n
O C 1.4338(13) . 1_555 n
O C 1.4338(13) . -2_565 n
O D1 2.0382(11) . 1_555 n
O D1 2.0382(11) . -2_565 n
C O 1.4338(13) . 1_555 n
C C 1.5064(23) . 2_755 n
C D1 1.0944(14) . 1_555 n
C D2 1.0995(14) . 1_555 n
D1 O 2.0382(11) . 1_555 n
D1 C 1.0944(14) . 1_555 n
D1 D2 1.7979(16) . 1_555 n
D2 C 1.0995(14) . 1_555 n
D2 D1 1.7979(16) . 1_555 n
loop_
_pd_block_diffractogram_id
2018-08-25T19:19|DIOXANE-I2-50KBT_ISO_H_01|WGM|hrpd
2018-08-25T19:19|DIOXANE-I2-50KBT_ISO_H_02|WGM|hrpd
