#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:57:20 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1157 $
#$URL: svn://localhost/testcod/cif/7/20/00/7200056.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_7200056
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                 90.1075(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.13700(14)
_cell_length_b                   9.25212(12)
_cell_length_c                   4.32854(5)
_cell_measurement_temperature    70
_cell_volume                     405.968(9)
_diffrn_ambient_temperature      70
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_pd_block_id
2018-08-25T19:17|DIOXANE-I2-70KBT_ISO_phase1|WGM||
_pd_phase_name                   'dioxane-I2 - QOJKEF'
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            c9ce00803a2.cif
_cod_data_source_block           DIOXANE-I2-70KBT_ISO_phase_1
_cod_original_cell_volume        405.968(14)
_cod_database_code               7200056
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 0.0213(15) 0.0 0.0008(13) 0.0126(13) 0.0 0.0155(14)
C 0.0170(8) -0.0059(8) 0.0026(8) 0.0146(8) -0.0016(8) 0.0212(9)
D1 0.0260(11) -0.0003(8) 0.0076(10) 0.0230(9) 0.0013(8) 0.0430(12)
D2 0.0287(9) -0.0013(9) -0.0065(8) 0.0360(12) -0.0082(9) 0.0370(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 0.62553(20) 0.5 0.3931(4) 1.0 Uiso 0.0104(5) 4
O O 0.88626(23) 0.5 0.1817(5) 1.0 Uani 0.01646 4
C C 0.92637(16) 0.37246(18) 0.0199(4) 1.0 Uani 0.01759 8
D D1 0.89415(16) 0.28063(16) 0.1592(4) 1.0 Uani 0.03067 8
D D2 0.87745(17) 0.36987(18) -0.2056(4) 1.0 Uani 0.03391 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 111.03(19) 1_555 . -2_565 n
O C C 109.83(15) 1_555 . 2_755 n
O C D1 106.60(17) 1_555 . 1_555 n
O C D2 109.02(18) 1_555 . 1_555 n
C C D1 111.19(15) 2_755 . 1_555 n
C C D2 110.24(22) 2_755 . 1_555 n
D1 C D2 109.87(22) 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 2.710(4) . 2_656 n
I O 2.7985(27) . 1_555 n
O I 2.7985(27) . 1_555 n
O C 1.4315(18) . 1_555 n
O C 1.4315(18) . -2_565 n
O D1 2.0336(15) . 1_555 n
O D1 2.0336(15) . -2_565 n
O D2 2.0661(20) . 1_555 n
O D2 2.0661(20) . -2_565 n
C O 1.4315(18) . 1_555 n
C C 1.5030(32) . 2_755 n
C D1 1.0921(20) . 1_555 n
C D2 1.0945(19) . 1_555 n
D1 O 2.0336(15) . 1_555 n
D1 C 1.0921(20) . 1_555 n
D1 D2 1.7897(23) . 1_555 n
D2 O 2.0661(20) . 1_555 n
D2 C 1.0945(19) . 1_555 n
D2 D1 1.7897(23) . 1_555 n
loop_
_pd_block_diffractogram_id
2018-08-25T19:17|DIOXANE-I2-70KBT_ISO_H_01|WGM|hrpd
2018-08-25T19:17|DIOXANE-I2-70KBT_ISO_H_02|WGM|hrpd