#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:56:01 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1151 $
#$URL: svn://crystallography.net/testcod/cif/7/20/00/7200034.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_7200034
loop_
_publ_author_name
'Marshall, W. G.'
'Jones, R. H.'
'Knight, K. S.'
_publ_section_title
;
 Negative 2D thermal expansion in the halogen bonded acetone bromine
 complex
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3246
_journal_page_last               3250
_journal_paper_doi               10.1039/C7CE01923H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C3D6O  Br2'
_chemical_formula_sum            'C3 Br2 D6 O'
_chemical_formula_weight         223.92
_chemical_name_common            'acetone bromine complex'
_chemical_name_systematic        'Propan-2-one bromine complex'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2017-07-18 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 102.1687(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.56309(12)
_cell_length_b                   7.35611(14)
_cell_length_c                   11.87474(20)
_cell_measurement_temperature    14
_cell_volume                     645.806(19)
_diffrn_ambient_temperature      14
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_exptl_crystal_description       powder
_exptl_crystal_recrystallization_method 'From the Melt'
_pd_block_id                     2017-05-14T17:57|AC-BR2_14K_phase1|WGM||
_pd_phase_name                   (CD3)2CO:Br2
_refine_ls_goodness_of_fit_all   9.09
_refine_ls_number_parameters     113
_cod_data_source_file            c7ce01923h2.cif
_cod_data_source_block           AC-BR2_14K_phase_1
_cod_original_cell_volume        645.806(28)
_cod_original_formula_sum        'C3 D6 Br2 O'
_cod_database_code               7200034
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z+1/2
-1 -x,-y,-z
-2 +x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z+1/2
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
D5 0.0358(12) -0.0245(12) 0.0006(10) 0.0453(22) -0.0007(13) 0.0287(13)
D6 0.0424(13) 0.0025(13) -0.0292(12) 0.0214(21) 0.0010(12) 0.0453(15)
D7 0.0305(12) -0.0094(13) 0.0115(10) 0.0792(32) -0.0280(13) 0.0258(12)
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 BR1 0.32728(16) 0.65655(28) 0.57269(12) 1.0 Uiso 0.0051(5) 8
O O1 0.5 0.4412(5) 0.75 1.0 Uiso 0.0046(7) 4
C C3 0.5 0.2715(4) 0.75 1.0 Uiso 0.0068(7) 4
C C4 0.37071(22) 0.17029(30) 0.66038(14) 1.0 Uiso 0.0074(5) 8
D D5 0.30625(29) 0.0664(4) 0.70028(18) 1.0 Uani 0.03748 8
D D6 0.26817(30) 0.2601(4) 0.61284(18) 1.0 Uani 0.04202 8
D D7 0.44519(29) 0.1024(4) 0.60407(17) 1.0 Uani 0.04434 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 8.0
O 4.0
C 12.0
D 24.0
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
O1 C3 C4 120.11(14) 1_555 . 1_555 N
O1 C3 C4 120.11(14) 1_555 . 2_656 N
C4 C3 C4 119.79(28) 1_555 . 2_656 N
C3 C4 D5 109.50(18) 1_555 . 1_555 N
C3 C4 D6 111.02(25) 1_555 . 1_555 N
C3 C4 D7 108.93(18) 1_555 . 1_555 N
D5 C4 D6 108.90(25) 1_555 . 1_555 N
D5 C4 D7 106.78(28) 1_555 . 1_555 N
D6 C4 D7 111.62(24) 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
BR1 BR1 2.3208(33) . -101_566 N
BR1 O1 2.7368(22) . 1_555 N
O1 BR1 2.7368(22) . 1_555 N
O1 BR1 2.7368(22) . 2_656 N
O1 C3 1.248(4) . 1_555 N
C3 O1 1.248(4) . 1_555 N
C3 C4 1.4848(25) . 1_555 N
C3 C4 1.4848(25) . 2_656 N
C3 D5 2.0998(32) . 1_555 N
C3 D5 2.0998(32) . 2_656 N
C4 C3 1.4848(25) . 1_555 N
C4 D5 1.0697(28) . 1_555 N
C4 D6 1.0827(26) . 1_555 N
C4 D7 1.0830(25) . 1_555 N
D5 C3 2.0998(32) . 1_555 N
D5 C4 1.0697(28) . 1_555 N
D5 D6 1.751(4) . 1_555 N
D5 D7 1.7280(29) . 1_555 N
D6 C4 1.0827(26) . 1_555 N
D6 D5 1.751(4) . 1_555 N
D6 D7 1.791(4) . 1_555 N
D7 C4 1.0830(25) . 1_555 N
D7 D5 1.7280(29) . 1_555 N
D7 D6 1.791(4) . 1_555 N
loop_
_pd_block_diffractogram_id
2017-05-14T17:57|AC-BR2_14K_H_01|WGM|HRPD
2017-05-14T17:57|AC-BR2_14K_H_02|WGM|HRPD
2017-05-14T17:57|AC-BR2_14K_H_03|WGM|HRPD
