#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:56:01 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1151 $ #$URL: svn://localhost/testcod/cif/7/20/00/7200035.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_7200035 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 102.1076(6) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 7.55600(11) _cell_length_b 7.35286(14) _cell_length_c 11.91193(19) _cell_measurement_temperature 35 _cell_volume 647.084(19) _diffrn_ambient_temperature 35 _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 2017-05-31T11:09|AC-BR2_35K_phase1|WGM|| _pd_phase_name (CD3)2CO:Br2 _refine_ls_goodness_of_fit_all 5.90 _refine_ls_number_parameters 87 _refine_ls_shift/su_max 0.03 _cod_data_source_file c7ce01923h2.cif _cod_data_source_block AC-BR2_35K_phase_1 _cod_original_cell_volume 647.084(27) _cod_original_formula_sum 'C3 D6 Br2 O' _cod_database_code 7200035 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 0.0515(11) -0.0401(13) 0.0051(9) 0.0691(22) -0.0076(12) 0.0280(11) D6 0.0670(13) 0.0023(13) -0.0474(11) 0.0276(17) 0.0023(12) 0.0673(15) D7 0.0355(11) -0.0182(13) 0.0166(9) 0.1153(30) -0.0522(13) 0.0414(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 0.32697(16) 0.65733(26) 0.57337(11) 1.0 Uiso 0.0077(4) 8 O O1 0.5 0.4427(4) 0.75 1.0 Uiso 0.0069(6) 4 C C3 0.5 0.27369(34) 0.75 1.0 Uiso 0.0062(5) 4 C C4 0.37159(21) 0.17024(27) 0.66003(14) 1.0 Uiso 0.01145(34) 8 D D5 0.30253(26) 0.07405(35) 0.69908(15) 1.0 Uani 0.05001 8 D D6 0.27285(29) 0.26085(33) 0.61239(17) 1.0 Uani 0.06298 8 D D7 0.44508(25) 0.0998(4) 0.60684(16) 1.0 Uani 0.06281 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 120.60(11) 1_555 . 1_555 N O1 C3 C4 120.60(11) 1_555 . 2_656 N C4 C3 C4 118.79(22) 1_555 . 2_656 N C3 C4 D5 109.59(17) 1_555 . 1_555 N C3 C4 D6 109.82(20) 1_555 . 1_555 N C3 C4 D7 109.54(16) 1_555 . 1_555 N D5 C4 D6 107.46(23) 1_555 . 1_555 N D5 C4 D7 107.95(25) 1_555 . 1_555 N D6 C4 D7 112.41(23) 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 2.3265(30) . -101_566 N BR1 O1 2.7338(21) . 1_555 N O1 BR1 2.7338(21) . 1_555 N O1 BR1 2.7338(21) . 2_656 N O1 C3 1.2425(33) . 1_555 N C3 O1 1.2425(33) . 1_555 N C3 C4 1.4941(20) . 1_555 N C3 C4 1.4941(20) . 2_656 N C3 D5 2.0903(27) . 1_555 N C3 D5 2.0903(27) . 2_656 N C4 C3 1.4941(20) . 1_555 N C4 D5 1.0444(23) . 1_555 N C4 D6 1.0700(24) . 1_555 N C4 D7 1.0610(22) . 1_555 N D5 C3 2.0903(27) . 1_555 N D5 C4 1.0444(23) . 1_555 N D5 D6 1.7047(32) . 1_555 N D5 D7 1.7028(26) . 1_555 N D6 C4 1.0700(24) . 1_555 N D6 D5 1.7047(32) . 1_555 N D6 D7 1.7710(34) . 1_555 N D7 C4 1.0610(22) . 1_555 N D7 D5 1.7028(26) . 1_555 N D7 D6 1.7710(34) . 1_555 N loop_ _pd_block_diffractogram_id 2017-05-31T11:09|AC-BR2_35K_H_01|WGM|HRPD 2017-05-31T11:09|AC-BR2_35K_H_02|WGM|HRPD 2017-05-31T11:09|AC-BR2_35K_H_03|WGM|HRPD