#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:57:20 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1157 $
#$URL: svn://localhost/testcod/cif/7/20/00/7200054.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_7200054
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 Br2 D8 O2'
_chemical_formula_weight         255.96
_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                 90.5205(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.56917(5)
_cell_length_b                   8.93727(4)
_cell_length_c                   4.136847(24)
_cell_measurement_temperature    59
_cell_volume                     353.778(3)
_diffrn_ambient_temperature      59
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_pd_block_id                     2017-08-17T15:48|BR59_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           BR59_phase_1
_cod_original_cell_volume        353.778(4)
_cod_original_formula_sum        'C4 D8 Br2 O2'
_cod_database_code               7200054
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 0.0101(6) 0.0 -0.0034(5) 0.0082(5) 0.0 0.0149(6)
O 0.0095(7) 0.0 -0.0024(7) 0.0089(6) 0.0 0.0150(8)
C 0.0149(4) 0.0022(4) 0.0003(4) 0.0089(4) -0.0011(4) 0.0172(5)
D1 0.0223(5) 0.0015(4) 0.0050(5) 0.0243(5) -0.0053(5) 0.0293(6)
D2 0.0293(6) 0.0058(5) -0.0035(5) 0.0190(5) 0.0037(5) 0.0361(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
Br Br 0.11398(11) 0.0 0.10058(26) 1.0 Uani 0.0111 4
O O 0.37649(14) 0.0 0.31510(31) 1.0 Uani 0.01113 4
C C 0.42116(9) 0.13198(9) 0.48288(22) 1.0 Uani 0.01367 8
D D1 0.37200(9) 0.13388(9) 0.72118(22) 1.0 Uani 0.02529 8
D D2 0.38582(12) 0.22768(9) 0.33721(24) 1.0 Uani 0.02817 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 110.92(11) 1_555 . -2_555 n
O C C 109.76(7) 1_555 . 2_656 n
O C D1 108.66(10) 1_555 . 1_555 n
O C D2 106.65(9) 1_555 . 1_555 n
C C D1 110.57(11) 2_656 . 1_555 n
C C D2 110.67(9) 2_656 . 1_555 n
D1 C D2 110.42(11) 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 2.3277(21) . 2_555 n
Br O 2.6565(16) . 1_555 n
Br D1 3.1720(14) . 1_554 n
Br D1 3.1720(14) . -2_554 n
Br D2 3.0337(11) . 102_545 n
Br D2 3.0337(11) . -101_555 n
O Br 2.6565(16) . 1_555 n
O C 1.4319(11) . 1_555 n
O C 1.4319(11) . -2_555 n
O D1 2.7328(15) . 1_554 n
O D1 2.0632(13) . 1_555 n
O D1 2.6932(15) . 2_656 n
O D1 2.6932(15) . -1_656 n
O D1 2.7328(15) . -2_554 n
O D1 2.0632(13) . -2_555 n
O D2 2.0388(8) . 1_555 n
O D2 2.0388(8) . -2_555 n
C O 1.4319(11) . 1_555 n
C O 2.4103(14) . 2_656 n
C C 1.5143(18) . 2_656 n
C D1 1.0963(11) . 1_555 n
C D2 1.0979(11) . 1_555 n
D1 Br 3.1720(14) . 1_556 n
D1 O 2.0632(13) . 1_555 n
D1 O 2.7328(15) . 1_556 n
D1 O 2.6932(15) . 2_656 n
D1 C 1.0963(11) . 1_555 n
D2 Br 3.0337(11) . 102_555 n
D2 O 2.0388(8) . 1_555 n
D2 C 1.0979(11) . 1_555 n