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