#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:56:01 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1151 $
#$URL: svn://crystallography.net/testcod/cif/7/20/00/7200037.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_7200037
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                 102.9966(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.64626(19)
_cell_length_b                   7.43063(22)
_cell_length_c                   12.22578(31)
_cell_measurement_temperature    200
_cell_volume                     676.83(3)
_diffrn_ambient_temperature      200
_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                     2017-05-14T17:49|AC-BR2_200K_phase1|WGM||
_pd_phase_name                   (CD3)2CO:Br2
_refine_ls_goodness_of_fit_all   7.37
_refine_ls_number_parameters     86
_refine_ls_shift/su_max          0.01
_cod_data_source_file            c7ce01923h2.cif
_cod_data_source_block           AC-BR2_200K_phase_1
_cod_original_cell_volume        676.83(5)
_cod_original_formula_sum        'C3 D6 Br2 O'
_cod_database_code               7200037
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 0.1264(32) -0.107(4) 0.0173(25) 0.166(7) -0.0220(34) 0.0736(28)
D6 0.184(5) -0.033(4) -0.127(4) 0.068(4) 0.0220(35) 0.149(5)
D7 0.0682(26) -0.0140(31) 0.0068(26) 0.210(8) -0.116(5) 0.133(4)
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 0.32354(31) 0.6575(5) 0.57160(17) 1.0 Uiso 0.0408(9) 8
O O1 0.5 0.4419(8) 0.75 1.0 Uiso 0.0300(13) 4
C C3 0.5 0.2768(7) 0.75 1.0 Uiso 0.0317(11) 4
C C4 0.3712(6) 0.1774(7) 0.6586(4) 1.0 Uiso 0.0564(11) 8
D D5 0.2956(7) 0.1019(8) 0.69325(27) 1.0 Uani 0.12275 8
D D6 0.2925(9) 0.2629(7) 0.6093(5) 1.0 Uani 0.15937 8
D D7 0.4425(5) 0.0997(9) 0.6176(4) 1.0 Uani 0.13953 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 119.36(28) 1_555 . 1_555 N
O1 C3 C4 119.36(28) 1_555 . 2_656 N
C4 C3 C4 121.3(6) 1_555 . 2_656 N
C3 C4 D5 108.4(5) 1_555 . 1_555 N
C3 C4 D6 110.3(5) 1_555 . 1_555 N
C3 C4 D7 108.4(5) 1_555 . 1_555 N
D5 C4 D6 107.4(7) 1_555 . 1_555 N
D5 C4 D7 109.2(7) 1_555 . 1_555 N
D6 C4 D7 113.1(7) 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 2.309(5) . -101_566 N
BR1 O1 2.797(4) . 1_555 N
O1 BR1 2.797(4) . 1_555 N
O1 BR1 2.797(4) . 2_656 N
O1 C3 1.227(6) . 1_555 N
C3 O1 1.227(6) . 1_555 N
C3 C4 1.506(4) . 1_555 N
C3 C4 1.506(4) . 2_656 N
C3 D5 2.031(6) . 1_555 N
C3 D5 2.031(6) . 2_656 N
C3 D6 2.0637(29) . 1_555 N
C3 D6 2.0637(29) . 2_656 N
C3 D7 2.056(6) . 1_555 N
C3 D7 2.056(6) . 2_656 N
C4 C3 1.506(4) . 1_555 N
C4 D5 0.968(5) . 1_555 N
C4 D6 0.983(5) . 1_555 N
C4 D7 1.003(5) . 1_555 N
D5 C3 2.031(6) . 1_555 N
D5 C4 0.968(5) . 1_555 N
D5 D6 1.572(7) . 1_555 N
D5 D7 1.607(5) . 1_555 N
D6 C3 2.0637(29) . 1_555 N
D6 C4 0.983(5) . 1_555 N
D6 D5 1.572(7) . 1_555 N
D6 D7 1.657(7) . 1_555 N
D7 C3 2.056(6) . 1_555 N
D7 C4 1.003(5) . 1_555 N
D7 D5 1.607(5) . 1_555 N
D7 D6 1.657(7) . 1_555 N
loop_
_pd_block_diffractogram_id
2017-05-14T17:49|AC-BR2_200K_H_01|WGM|HRPD
2017-05-14T17:49|AC-BR2_200K_H_02|WGM|HRPD
2017-05-14T17:49|AC-BR2_200K_H_03|WGM|HRPD
