#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:56:01 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1151 $ #$URL: svn://localhost/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