#------------------------------------------------------------------------------ #$Date: 2015-09-30 16:03:24 +0300 (Wed, 30 Sep 2015) $ #$Revision: 305 $ #$URL: svn://localhost/tcod/cif/20/00/04/20000421.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_20000421 loop_ _publ_author_name 'Vanpoucke, Danny E P' 'Jaeken, Jan W' 'De Baerdemacker, Stijn' 'Lejaeghere, Kurt' 'Van Speybroeck, Veronique' _publ_section_title ; Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles ; _journal_name_full 'Beilstein Journal of Nanotechnology' _journal_page_first 1738 _journal_paper_doi 10.3762/bjnano.5.184 _journal_volume 5 _journal_year 2014 _chemical_formula_sum 'C32 H16 O20 V4' _space_group_IT_number 1 _symmetry_Int_Tables_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 90.00001 _cell_angle_beta 90.10788 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 16.35110 _cell_length_b 13.90337 _cell_length_c 6.84990 _cell_volume 1557.222 _pd_phase_name MIL_47(V)_LargePore_AntiFerromagnetic1 _cod_data_source_file 2190-4286-5-184-S3.cif _cod_data_source_block VESTA_phase_1 _cod_depositor_comments ; Manually setting "C32 H16 O20 V4" as summary chemical formula, using Z = 1, since both values are not given in original files. Andrius Merkys 2015-09-30 ; _tcod_database_code 20000421 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol V1 1.0 0.748949 0.738884 0.218514 Biso 1.000000 V V2 1.0 0.748949 0.761073 0.718514 Biso 1.000000 V V3 1.0 0.248949 0.261072 0.218516 Biso 1.000000 V V4 1.0 0.248949 0.238884 0.718515 Biso 1.000000 V O1 1.0 0.661812 0.656414 0.331681 Biso 1.000000 O O2 1.0 0.161814 0.156412 0.831683 Biso 1.000000 O O3 1.0 0.838154 0.665542 0.666276 Biso 1.000000 O O4 1.0 0.338156 0.165543 0.166278 Biso 1.000000 O O5 1.0 0.162740 0.337734 0.663367 Biso 1.000000 O O6 1.0 0.662742 0.837735 0.163366 Biso 1.000000 O O7 1.0 0.332905 0.346760 0.335587 Biso 1.000000 O O8 1.0 0.832907 0.846758 0.835585 Biso 1.000000 O O9 1.0 0.338154 0.334415 0.666277 Biso 1.000000 O O10 1.0 0.838156 0.834412 0.166276 Biso 1.000000 O O11 1.0 0.161812 0.343542 0.331683 Biso 1.000000 O O12 1.0 0.661814 0.843545 0.831681 Biso 1.000000 O O13 1.0 0.832905 0.653196 0.335585 Biso 1.000000 O O14 1.0 0.332907 0.153200 0.835587 Biso 1.000000 O O15 1.0 0.662740 0.662224 0.663366 Biso 1.000000 O O16 1.0 0.162742 0.162221 0.163367 Biso 1.000000 O O17 1.0 0.748881 0.695777 0.993098 Biso 1.000000 O O18 1.0 0.248882 0.195777 0.493100 Biso 1.000000 O O19 1.0 0.248881 0.304179 0.993101 Biso 1.000000 O O20 1.0 0.748882 0.804179 0.493099 Biso 1.000000 O C1 1.0 0.528028 0.536214 0.326525 Biso 1.000000 C C2 1.0 0.028031 0.036210 0.826525 Biso 1.000000 C C3 1.0 0.969735 0.536275 0.681339 Biso 1.000000 C C4 1.0 0.469732 0.036270 0.181341 Biso 1.000000 C C5 1.0 0.035227 0.472388 0.680620 Biso 1.000000 C C6 1.0 0.535224 0.972383 0.180621 Biso 1.000000 C C7 1.0 0.462382 0.472927 0.327329 Biso 1.000000 C C8 1.0 0.962385 0.972923 0.827329 Biso 1.000000 C C9 1.0 0.469733 0.463685 0.681340 Biso 1.000000 C C10 1.0 0.969735 0.963681 0.181340 Biso 1.000000 C C11 1.0 0.028024 0.463736 0.326527 Biso 1.000000 C C12 1.0 0.528034 0.963751 0.826524 Biso 1.000000 C C13 1.0 0.962377 0.527023 0.327330 Biso 1.000000 C C14 1.0 0.462387 0.027037 0.827328 Biso 1.000000 C C15 1.0 0.535224 0.527572 0.680620 Biso 1.000000 C C16 1.0 0.035227 0.027568 0.180621 Biso 1.000000 C C17 1.0 0.564799 0.564022 0.503117 Biso 1.000000 C C18 1.0 0.634876 0.632379 0.499575 Biso 1.000000 C C19 1.0 0.064801 0.064019 0.003118 Biso 1.000000 C C20 1.0 0.134878 0.132376 0.999576 Biso 1.000000 C C21 1.0 0.932923 0.563853 0.504653 Biso 1.000000 C C22 1.0 0.862952 0.632380 0.502529 Biso 1.000000 C C23 1.0 0.432926 0.063858 0.004654 Biso 1.000000 C C24 1.0 0.362955 0.132383 0.002529 Biso 1.000000 C C25 1.0 0.064798 0.435933 0.503118 Biso 1.000000 C C26 1.0 0.134876 0.367577 0.499576 Biso 1.000000 C C27 1.0 0.564801 0.935938 0.003117 Biso 1.000000 C C28 1.0 0.634878 0.867581 0.999574 Biso 1.000000 C C29 1.0 0.432924 0.436102 0.504654 Biso 1.000000 C C30 1.0 0.362953 0.367576 0.502529 Biso 1.000000 C C31 1.0 0.932927 0.936098 0.004653 Biso 1.000000 C C32 1.0 0.862955 0.867573 0.002527 Biso 1.000000 C H1 1.0 0.551767 0.565361 0.190387 Biso 1.000000 H H2 1.0 0.051770 0.065357 0.690388 Biso 1.000000 H H3 1.0 0.946144 0.565762 0.817398 Biso 1.000000 H H4 1.0 0.446135 0.065749 0.317402 Biso 1.000000 H H5 1.0 0.064667 0.450108 0.816080 Biso 1.000000 H H6 1.0 0.564659 0.950095 0.316082 Biso 1.000000 H H7 1.0 0.432830 0.450965 0.191877 Biso 1.000000 H H8 1.0 0.932834 0.950961 0.691876 Biso 1.000000 H H9 1.0 0.446139 0.434202 0.817401 Biso 1.000000 H H10 1.0 0.946141 0.934198 0.317400 Biso 1.000000 H H11 1.0 0.051760 0.434584 0.190390 Biso 1.000000 H H12 1.0 0.551775 0.934607 0.690386 Biso 1.000000 H H13 1.0 0.932823 0.548980 0.191878 Biso 1.000000 H H14 1.0 0.432838 0.049003 0.691875 Biso 1.000000 H H15 1.0 0.564662 0.549857 0.816081 Biso 1.000000 H H16 1.0 0.064664 0.049853 0.316082 Biso 1.000000 H