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#$Date: 2025-07-01 13:57:20 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1157 $
#$URL: svn://localhost/testcod/cif/7/20/00/7200057.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_7200057
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                 90.0660(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.14126(13)
_cell_length_b                   9.25723(12)
_cell_length_c                   4.33323(5)
_cell_measurement_temperature    81
_cell_volume                     406.803(9)
_diffrn_ambient_temperature      81
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_pd_block_id                     2018-08-25T19:17|81_ISO_phase1|WGM||
_pd_phase_name                   'dioxane-I2 - QOJKEF'
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            c9ce00803a2.cif
_cod_data_source_block           81_ISO_phase_1
_cod_original_cell_volume        406.804(14)
_cod_database_code               7200057
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 0.0239(15) 0.0 0.0000(14) 0.0153(13) 0.0 0.0171(15)
C 0.0195(8) -0.0067(9) 0.0016(8) 0.0163(8) -0.0022(8) 0.0230(9)
D1 0.0300(12) -0.0017(8) 0.0062(11) 0.0232(10) 0.0016(9) 0.0461(13)
D2 0.0320(10) -0.0022(9) -0.0081(9) 0.0377(13) -0.0078(10) 0.0398(10)
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 0.62549(21) 0.5 0.3936(5) 1.0 Uiso 0.0107(5) 4
O O 0.88609(24) 0.5 0.1820(5) 1.0 Uani 0.01875 4
C C 0.92685(17) 0.37246(19) 0.0204(4) 1.0 Uani 0.0196 8
D D1 0.89432(17) 0.28099(16) 0.1589(4) 1.0 Uani 0.03313 8
D D2 0.87783(18) 0.37012(18) -0.2057(4) 1.0 Uani 0.03648 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 110.88(19) 1_555 . -2_565 n
O C C 110.16(16) 1_555 . 2_755 n
O C D1 106.47(17) 1_555 . 1_555 n
O C D2 108.74(19) 1_555 . 1_555 n
C C D1 111.51(16) 2_755 . 1_555 n
C C D2 110.04(23) 2_755 . 1_555 n
D1 C D2 109.83(23) 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 2.708(4) . 2_656 n
I O 2.7985(29) . 1_555 n
O I 2.7985(29) . 1_555 n
O C 1.4337(18) . 1_555 n
O C 1.4337(18) . -2_565 n
O D1 2.0316(15) . 1_555 n
O D1 2.0316(15) . -2_565 n
O D2 2.0676(21) . 1_555 n
O D2 2.0676(21) . -2_565 n
C O 1.4337(18) . 1_555 n
C C 1.4944(34) . 2_755 n
C D1 1.0893(20) . 1_555 n
C D2 1.0986(20) . 1_555 n
D1 O 2.0316(15) . 1_555 n
D1 C 1.0893(20) . 1_555 n
D1 D2 1.7903(24) . 1_555 n
D2 O 2.0676(21) . 1_555 n
D2 C 1.0986(20) . 1_555 n
D2 D1 1.7903(24) . 1_555 n
loop_
_pd_block_diffractogram_id
2018-08-25T19:17|81_ISO_H_01|WGM|hrpd
2018-08-25T19:17|81_ISO_H_02|WGM|hrpd