#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:57:20 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1157 $
#$URL: svn://localhost/testcod/cif/7/20/00/7200063.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_7200063
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            'C2 Br D4 O'
_chemical_formula_weight         127.98
_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                 90.6103(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.57774(8)
_cell_length_b                   8.94675(7)
_cell_length_c                   4.146050(35)
_cell_measurement_temperature    78
_cell_volume                     355.253(5)
_diffrn_ambient_temperature      78
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_pd_block_id                     2017-08-17T15:50|BR78_phase1|R_H_Jones||
_pd_phase_name
'from C:/MantidAnalysis/Cycle_14_2/Jones/4 K/Dioxane-Br2 at 0GPa -'
_refine_ls_shift/su_max          0.05
_cod_data_source_file            c9ce00803a2.cif
_cod_data_source_block           BR78_phase_1
_cod_original_cell_volume        355.253(8)
_cod_original_formula_sum        'C2 D4 Br O'
_cod_database_code               7200063
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
Br 0.0138(8) 0.0 -0.0043(7) 0.0085(6) 0.0 0.0175(8)
O 0.0118(10) 0.0 -0.0027(8) 0.0129(8) 0.0 0.0169(11)
C 0.0140(6) 0.0017(5) -0.0018(5) 0.0116(6) -0.0019(5) 0.0198(7)
D1 0.0236(7) 0.0023(5) 0.0024(6) 0.0288(8) -0.0047(6) 0.0330(8)
D2 0.0313(8) 0.0042(6) -0.0049(8) 0.0201(6) 0.0050(6) 0.0440(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
Br Br 0.11418(13) 0.0 0.10108(30) 1.0 Uani 0.01333 4
O O 0.37646(17) 0.0 0.3157(4) 1.0 Uani 0.01389 4
C C 0.42110(12) 0.13155(11) 0.48264(31) 1.0 Uani 0.01513 8
D D1 0.37201(12) 0.13335(11) 0.71973(30) 1.0 Uani 0.02842 8
D D2 0.38633(14) 0.22654(11) 0.33787(30) 1.0 Uani 0.03183 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 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 110.94(14) 1_555 . -2_555 n
O C C 109.80(9) 1_555 . 2_656 n
O C D1 108.56(12) 1_555 . 1_555 n
O C D2 106.69(13) 1_555 . 1_555 n
C C D1 110.61(15) 2_656 . 1_555 n
C C D2 110.51(12) 2_656 . 1_555 n
D1 C D2 110.58(15) 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
Br Br 2.3338(24) . 2_555 n
Br O 2.6560(19) . 1_555 n
Br D1 3.1788(18) . 1_554 n
Br D1 3.1788(18) . -2_554 n
Br D2 3.0492(13) . 102_545 n
Br D2 3.0492(13) . -101_555 n
O Br 2.6560(19) . 1_555 n
O C 1.4286(14) . 1_555 n
O C 2.4103(17) . 2_656 n
O C 2.4103(17) . -1_656 n
O C 1.4286(14) . -2_555 n
O D1 2.7436(18) . 1_554 n
O D1 2.0575(16) . 1_555 n
O D1 2.6937(18) . 2_656 n
O D1 2.6937(18) . -1_656 n
O D1 2.7436(18) . -2_554 n
O D1 2.0575(16) . -2_555 n
O D2 2.0310(10) . 1_555 n
O D2 2.0310(10) . -2_555 n
C O 1.4286(14) . 1_555 n
C O 2.4103(17) . 2_656 n
C C 1.5168(23) . 2_656 n
C D1 1.0942(13) . 1_555 n
C D1 2.1601(19) . 2_656 n
C D2 1.0905(13) . 1_555 n
C D2 2.1561(16) . 2_656 n
D1 Br 3.1788(18) . 1_556 n
D1 O 2.0575(16) . 1_555 n
D1 O 2.7436(18) . 1_556 n
D1 O 2.6937(18) . 2_656 n
D1 C 1.0942(13) . 1_555 n
D1 C 2.1601(19) . 2_656 n
D1 D1 2.3860(19) . -2_555 n
D1 D2 1.7959(17) . 1_555 n
D1 D2 2.6971(18) . 1_556 n
D1 D2 2.4741(16) . 2_656 n
D2 Br 3.0492(13) . 102_555 n
D2 O 2.0310(10) . 1_555 n
D2 C 1.0905(13) . 1_555 n
D2 C 2.1561(16) . 2_656 n
D2 D1 2.6971(18) . 1_554 n
D2 D1 1.7959(17) . 1_555 n
D2 D1 2.4741(16) . 2_656 n