#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:56:01 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1151 $
#$URL: svn://crystallography.net/testcod/cif/7/20/00/7200036.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_7200036
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                 102.1146(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.56429(13)
_cell_length_b                   7.36051(15)
_cell_length_c                   11.97900(21)
_cell_measurement_temperature    75
_cell_volume                     652.10(2)
_diffrn_ambient_temperature      75
_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                     2017-05-14T17:58|AC-BR2_75K_phase1|WGM||
_pd_phase_name                   (CD3)2CO:Br2
_refine_ls_goodness_of_fit_all   6.78
_refine_ls_number_parameters     86
_refine_ls_shift/su_max          0.05
_cod_data_source_file            c7ce01923h2.cif
_cod_data_source_block           AC-BR2_75K_phase_1
_cod_original_cell_volume        652.102(30)
_cod_original_formula_sum        'C3 D6 Br2 O'
_cod_database_code               7200036
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_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 0.32665(19) 0.65782(29) 0.57334(13) 1.0 Uiso 0.0168(5) 8
O O1 0.5 0.4447(5) 0.75 1.0 Uiso 0.0120(7) 4
C C3 0.5 0.2749(4) 0.75 1.0 Uiso 0.0105(6) 4
C C4 0.37241(27) 0.17147(34) 0.65949(17) 1.0 Uiso 0.0199(4) 8
D D5 0.2959(4) 0.0852(5) 0.69684(18) 1.0 Uani 0.07492 8
D D6 0.2809(4) 0.2623(4) 0.61055(23) 1.0 Uani 0.09777 8
D D7 0.44496(31) 0.0970(4) 0.61133(21) 1.0 Uani 0.08875 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
BR1 BR1 O1 178.24(12) -101_566 . 1_555 N
BR1 O1 BR1 110.08(14) 1_555 . 2_656 N
BR1 O1 C3 124.96(7) 1_555 . 1_555 N
BR1 O1 C3 124.96(7) 2_656 . 1_555 N
O1 C3 C4 120.52(13) 1_555 . 1_555 N
O1 C3 C4 120.52(13) 1_555 . 2_656 N
C4 C3 C4 118.96(27) 1_555 . 2_656 N
C3 C4 D5 109.65(22) 1_555 . 1_555 N
C3 C4 D6 109.26(26) 1_555 . 1_555 N
C3 C4 D7 109.66(21) 1_555 . 1_555 N
D5 C4 D6 105.79(30) 1_555 . 1_555 N
D5 C4 D7 109.32(33) 1_555 . 1_555 N
D6 C4 D7 113.07(31) 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 2.3277(34) . -101_566 N
BR1 O1 2.7373(24) . 1_555 N
BR1 D6 2.976(4) . 1_555 N
BR1 D7 3.0488(31) . 101_455 N
O1 BR1 2.7373(24) . 1_555 N
O1 BR1 2.7373(24) . 2_656 N
O1 C3 1.250(4) . 1_555 N
O1 C4 2.390(4) . 1_555 N
O1 C4 2.390(4) . 2_656 N
O1 D5 2.6611(30) . 101_555 N
O1 D5 2.6611(30) . 102_556 N
O1 D6 2.4857(30) . 1_555 N
O1 D6 2.4857(30) . 2_656 N
C3 O1 1.250(4) . 1_555 N
C3 C4 1.4991(23) . 1_555 N
C3 C4 1.4991(23) . 2_656 N
C3 D5 2.0800(32) . 1_555 N
C3 D5 2.0800(32) . 2_656 N
C3 D6 2.0938(19) . 1_555 N
C3 D6 2.0938(19) . 2_656 N
C3 D7 2.0872(30) . 1_555 N
C3 D7 2.0872(30) . 2_656 N
C4 O1 2.390(4) . 1_555 N
C4 C3 1.4991(23) . 1_555 N
C4 D5 1.0234(27) . 1_555 N
C4 D6 1.0485(30) . 1_555 N
C4 D7 1.0330(26) . 1_555 N
D5 O1 2.6611(30) . 101_445 N
D5 C3 2.0800(32) . 1_555 N
D5 C4 1.0234(27) . 1_555 N
D5 D6 1.652(4) . 1_555 N
D5 D7 1.6774(33) . 1_555 N
D6 BR1 2.976(4) . 1_555 N
D6 O1 2.4857(30) . 1_555 N
D6 C3 2.0938(19) . 1_555 N
D6 C4 1.0485(30) . 1_555 N
D7 BR1 3.0488(31) . 101_545 N
D7 C4 1.0330(26) . 1_555 N
loop_
_pd_block_diffractogram_id
2017-05-14T17:58|AC-BR2_75K_H_01|WGM|HRPD
2017-05-14T17:58|AC-BR2_75K_H_02|WGM|HRPD
2017-05-14T17:58|AC-BR2_75K_H_03|WGM|HRPD
