#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000663.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_4000663 _journal_name_full 'Chemistry of Materials' _journal_year 2005 _publ_section_title ; First direct imaging of giant pores of the Metal-Organic Framework MIL-101 ; _space_group_IT_number 227 _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _[local]_cod_cif_authors_sg_H-M 'F D -3 M' loop_ _publ_author_name 'Lebedev, O. I.' 'Millange, F.' 'Serre, C.' 'Van Tendeloo, G.' 'F\'erey, G.' _chemical_formula_sum 'Cr C O H' _symmetry_cell_setting Cubic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y+1/4,-z+1/4' '-x+1/4,y,-z+1/4' '-x+1/4,-y+1/4,z' 'y,z,x' '-y+1/4,-z+1/4,x' 'y,-z+1/4,-x+1/4' '-y+1/4,z,-x+1/4' 'z,x,y' '-z+1/4,x,-y+1/4' '-z+1/4,-x+1/4,y' 'z,-x+1/4,-y+1/4' 'y,x,z' '-y+1/4,x,-z+1/4' 'y,-x+1/4,-z+1/4' '-y+1/4,-x+1/4,z' 'z,y,x' '-z+1/4,-y+1/4,x' '-z+1/4,y,-x+1/4' 'z,-y+1/4,-x+1/4' 'x,z,y' 'x,-z+1/4,-y+1/4' '-x+1/4,-z+1/4,y' '-x+1/4,z,-y+1/4' '-x,-y,-z' '-x,y+3/4,z+3/4' 'x+3/4,-y,z+3/4' 'x+3/4,y+3/4,-z' '-y,-z,-x' 'y+3/4,z+3/4,-x' '-y,z+3/4,x+3/4' 'y+3/4,-z,x+3/4' '-z,-x,-y' 'z+3/4,-x,y+3/4' 'z+3/4,x+3/4,-y' '-z,x+3/4,y+3/4' '-y,-x,-z' 'y+3/4,-x,z+3/4' '-y,x+3/4,z+3/4' 'y+3/4,x+3/4,-z' '-z,-y,-x' 'z+3/4,y+3/4,-x' 'z+3/4,-y,x+3/4' '-z,y+3/4,x+3/4' '-x,-z,-y' '-x,z+3/4,y+3/4' 'x+3/4,z+3/4,-y' 'x+3/4,-z,y+3/4' 'x+1/2,y+1/2,z' 'x+1/2,-y+3/4,-z+1/4' '-x+3/4,y+1/2,-z+1/4' '-x+3/4,-y+3/4,z' 'y+1/2,z+1/2,x' '-y+3/4,-z+3/4,x' 'y+1/2,-z+3/4,-x+1/4' '-y+3/4,z+1/2,-x+1/4' 'z+1/2,x+1/2,y' '-z+3/4,x+1/2,-y+1/4' '-z+3/4,-x+3/4,y' 'z+1/2,-x+3/4,-y+1/4' 'y+1/2,x+1/2,z' '-y+3/4,x+1/2,-z+1/4' 'y+1/2,-x+3/4,-z+1/4' '-y+3/4,-x+3/4,z' 'z+1/2,y+1/2,x' '-z+3/4,-y+3/4,x' '-z+3/4,y+1/2,-x+1/4' 'z+1/2,-y+3/4,-x+1/4' 'x+1/2,z+1/2,y' 'x+1/2,-z+3/4,-y+1/4' '-x+3/4,-z+3/4,y' '-x+3/4,z+1/2,-y+1/4' '-x+1/2,-y+1/2,-z' '-x+1/2,y+1/4,z+3/4' 'x+1/4,-y+1/2,z+3/4' 'x+1/4,y+1/4,-z' '-y+1/2,-z+1/2,-x' 'y+1/4,z+1/4,-x' '-y+1/2,z+1/4,x+3/4' 'y+1/4,-z+1/2,x+3/4' '-z+1/2,-x+1/2,-y' 'z+1/4,-x+1/2,y+3/4' 'z+1/4,x+1/4,-y' '-z+1/2,x+1/4,y+3/4' '-y+1/2,-x+1/2,-z' 'y+1/4,-x+1/2,z+3/4' '-y+1/2,x+1/4,z+3/4' 'y+1/4,x+1/4,-z' '-z+1/2,-y+1/2,-x' 'z+1/4,y+1/4,-x' 'z+1/4,-y+1/2,x+3/4' '-z+1/2,y+1/4,x+3/4' '-x+1/2,-z+1/2,-y' '-x+1/2,z+1/4,y+3/4' 'x+1/4,z+1/4,-y' 'x+1/4,-z+1/2,y+3/4' 'x+1/2,y,z+1/2' 'x+1/2,-y+1/4,-z+3/4' '-x+3/4,y,-z+3/4' '-x+3/4,-y+1/4,z+1/2' 'y+1/2,z,x+1/2' '-y+3/4,-z+1/4,x+1/2' 'y+1/2,-z+1/4,-x+3/4' '-y+3/4,z,-x+3/4' 'z+1/2,x,y+1/2' '-z+3/4,x,-y+3/4' '-z+3/4,-x+1/4,y+1/2' 'z+1/2,-x+1/4,-y+3/4' 'y+1/2,x,z+1/2' '-y+3/4,x,-z+3/4' 'y+1/2,-x+1/4,-z+3/4' '-y+3/4,-x+1/4,z+1/2' 'z+1/2,y,x+1/2' '-z+3/4,-y+1/4,x+1/2' '-z+3/4,y,-x+3/4' 'z+1/2,-y+1/4,-x+3/4' 'x+1/2,z,y+1/2' 'x+1/2,-z+1/4,-y+3/4' '-x+3/4,-z+1/4,y+1/2' '-x+3/4,z,-y+3/4' '-x+1/2,-y,-z+1/2' '-x+1/2,y+3/4,z+1/4' 'x+1/4,-y,z+1/4' 'x+1/4,y+3/4,-z+1/2' '-y+1/2,-z,-x+1/2' 'y+1/4,z+3/4,-x+1/2' '-y+1/2,z+3/4,x+1/4' 'y+1/4,-z,x+1/4' '-z+1/2,-x,-y+1/2' 'z+1/4,-x,y+1/4' 'z+1/4,x+3/4,-y+1/2' '-z+1/2,x+3/4,y+1/4' '-y+1/2,-x,-z+1/2' 'y+1/4,-x,z+1/4' '-y+1/2,x+3/4,z+1/4' 'y+1/4,x+3/4,-z+1/2' '-z+1/2,-y,-x+1/2' 'z+1/4,y+3/4,-x+1/2' 'z+1/4,-y,x+1/4' '-z+1/2,y+3/4,x+1/4' '-x+1/2,-z,-y+1/2' '-x+1/2,z+3/4,y+1/4' 'x+1/4,z+3/4,-y+1/2' 'x+1/4,-z,y+1/4' 'x,y+1/2,z+1/2' 'x,-y+3/4,-z+3/4' '-x+1/4,y+1/2,-z+3/4' '-x+1/4,-y+3/4,z+1/2' 'y,z+1/2,x+1/2' '-y+1/4,-z+3/4,x+1/2' 'y,-z+3/4,-x+3/4' '-y+1/4,z+1/2,-x+3/4' 'z,x+1/2,y+1/2' '-z+1/4,x+1/2,-y+3/4' '-z+1/4,-x+3/4,y+1/2' 'z,-x+3/4,-y+3/4' 'y,x+1/2,z+1/2' '-y+1/4,x+1/2,-z+3/4' 'y,-x+3/4,-z+3/4' '-y+1/4,-x+3/4,z+1/2' 'z,y+1/2,x+1/2' '-z+1/4,-y+3/4,x+1/2' '-z+1/4,y+1/2,-x+3/4' 'z,-y+3/4,-x+3/4' 'x,z+1/2,y+1/2' 'x,-z+3/4,-y+3/4' '-x+1/4,-z+3/4,y+1/2' '-x+1/4,z+1/2,-y+3/4' '-x,-y+1/2,-z+1/2' '-x,y+1/4,z+1/4' 'x+3/4,-y+1/2,z+1/4' 'x+3/4,y+1/4,-z+1/2' '-y,-z+1/2,-x+1/2' 'y+3/4,z+1/4,-x+1/2' '-y,z+1/4,x+1/4' 'y+3/4,-z+1/2,x+1/4' '-z,-x+1/2,-y+1/2' 'z+3/4,-x+1/2,y+1/4' 'z+3/4,x+1/4,-y+1/2' '-z,x+1/4,y+1/4' '-y,-x+1/2,-z+1/2' 'y+3/4,-x+1/2,z+1/4' '-y,x+1/4,z+1/4' 'y+3/4,x+1/4,-z+1/2' '-z,-y+1/2,-x+1/2' 'z+3/4,y+1/4,-x+1/2' 'z+3/4,-y+1/2,x+1/4' '-z,y+1/4,x+1/4' '-x,-z+1/2,-y+1/2' '-x,z+1/4,y+1/4' 'x+3/4,z+1/4,-y+1/2' 'x+3/4,-z+1/2,y+1/4' _cell_length_a 88.86899 _cell_length_b 88.86899 _cell_length_c 88.86899 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 701860.313 _pd_proc_ls_prof_R_factor 8.3638 _pd_proc_ls_prof_wR_factor 11.4305 _refine_ls_R_I_factor 5.6408 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol Cr1 0.09473 -0.07201 0.51291 0.00000 1.00000 Uiso Cr Cr2 -0.07092 -0.09773 0.82092 0.00000 1.00000 Uiso Cr Cr3 0.14205 0.35795 0.50000 0.00000 1.00000 Uiso Cr Cr4 0.12500 0.35421 0.62500 0.00000 1.00000 Uiso Cr Cr5 0.13618 0.36129 -0.11129 0.00000 1.00000 Uiso Cr Cr6 0.21632 0.21632 0.29932 0.00000 1.00000 Uiso Cr Cr7 0.32280 0.29246 0.70846 0.00000 1.00000 Uiso Cr O1 0.07916 0.07916 0.17085 0.00000 1.00002 Uiso O O2 0.20004 0.20004 0.29603 0.00000 1.00000 Uiso O O3 0.12500 -0.12367 0.12500 0.00000 1.00000 Uiso O O4 0.15812 0.34189 0.50000 0.00000 1.00000 Uiso O O5 0.85869 -0.09018 -0.06964 0.00000 1.00000 Uiso O O6 0.32390 0.30587 0.72646 0.00000 1.00000 Uiso O O7 0.33886 0.32263 0.80070 0.00000 1.00000 Uiso O O8 0.22122 0.27416 0.82068 0.00000 1.00000 Uiso O O9 0.21763 0.27195 0.79523 0.00000 1.00000 Uiso O O10 0.07701 -0.07439 0.48044 0.00000 1.00000 Uiso O O11 0.08776 -0.05997 0.49692 0.00000 1.00000 Uiso O O12 0.08758 -0.02721 0.39876 0.00000 1.00000 Uiso O O13 0.10774 -0.02253 0.38451 0.00000 1.00000 Uiso O O14 0.10125 -0.10189 0.37552 0.00000 1.00000 Uiso O O15 0.12292 -0.09307 0.36631 0.00000 1.00000 Uiso O O16 0.69362 -0.05911 -0.07805 0.00000 1.00000 Uiso O O17 0.64839 -0.10378 -0.12056 0.00000 1.00000 Uiso O O18 0.18523 -0.02376 0.45379 0.00000 1.00000 Uiso O O19 0.18927 -0.03088 0.43055 0.00000 1.00000 Uiso O O20 0.11692 0.00664 0.42722 0.00000 1.00000 Uiso O O21 0.12647 -0.00338 0.40475 0.00000 1.00000 Uiso O O22 -0.06102 -0.11185 0.81102 0.00000 1.00000 Uiso O O23 0.34415 0.28873 0.71087 0.00000 1.00000 Uiso O O24 0.26893 0.20642 0.76893 0.00000 1.00000 Uiso O O25 0.15369 0.35171 -0.10171 0.00000 1.00000 Uiso O O26 0.12500 0.33237 0.62500 0.00000 1.00000 Uiso O O27 0.12523 0.37477 0.50000 0.00000 1.00000 Uiso O O28 0.09420 -0.05250 0.52526 0.00000 1.00000 Uiso O C1 -0.12050 -0.10929 -0.06934 0.00000 1.00000 Uiso C C2 0.14658 0.10341 0.06614 0.00000 1.00000 Uiso C C3 0.13577 0.11423 0.06680 0.00000 1.00000 Uiso C C4 0.33163 0.31200 0.75507 0.00000 1.00000 Uiso C C5 0.18414 0.18414 0.26664 0.00000 1.00000 Uiso C C6 0.17855 0.17855 0.25298 0.00000 1.00000 Uiso C C7 0.33506 0.31530 0.77052 0.00000 1.00000 Uiso C C8 0.17083 0.17083 0.20626 0.00000 1.00000 Uiso C C9 0.17268 0.17268 0.22215 0.00000 1.00000 Uiso C C10 0.23623 0.24748 0.79691 0.00000 1.00000 Uiso C C11 0.22600 0.27033 0.80736 0.00000 1.00000 Uiso C C12 0.23755 0.25940 0.80736 0.00000 1.00000 Uiso C C13 0.24506 0.25632 0.82141 0.00000 1.00000 Uiso C C14 0.07184 -0.05231 0.45923 0.00000 1.00000 Uiso C C15 0.08022 -0.06130 0.48456 0.00000 1.00000 Uiso C C16 0.08111 -0.05018 0.47259 0.00000 1.00000 Uiso C C17 0.09290 -0.03933 0.47197 0.00000 1.00000 Uiso C C18 0.09204 -0.05816 0.39347 0.00000 1.00000 Uiso C C19 0.09671 -0.03092 0.38844 0.00000 1.00000 Uiso C C20 0.09891 -0.04596 0.38504 0.00000 1.00000 Uiso C C21 0.09472 -0.07310 0.38883 0.00000 1.00000 Uiso C C22 0.11030 -0.09071 0.37309 0.00000 1.00000 Uiso C C23 0.10769 -0.07589 0.37950 0.00000 1.00000 Uiso C C24 0.11224 -0.04836 0.37746 0.00000 1.00000 Uiso C C25 0.11582 -0.06350 0.37311 0.00000 1.00000 Uiso C C26 0.69470 -0.07340 -0.07340 0.00000 1.00000 Uiso C C27 0.68725 -0.08343 -0.08343 0.00000 1.00000 Uiso C C28 0.65361 -0.10826 -0.10826 0.00000 1.00000 Uiso C C29 0.66184 -0.09804 -0.09804 0.00000 1.00000 Uiso C C30 0.67951 -0.07678 -0.09529 0.00000 1.00000 Uiso C C31 0.66801 -0.08485 -0.10355 0.00000 1.00000 Uiso C C32 0.15706 -0.01355 0.44571 0.00000 1.00000 Uiso C C33 0.18130 -0.02464 0.44016 0.00000 1.00000 Uiso C C34 0.16789 -0.01807 0.43518 0.00000 1.00000 Uiso C C35 0.14422 -0.00617 0.44076 0.00000 1.00000 Uiso C C36 0.12747 -0.00095 0.41918 0.00000 1.00000 Uiso C C37 0.14175 -0.00489 0.42522 0.00000 1.00000 Uiso C C38 0.16484 -0.01846 0.41968 0.00000 1.00000 Uiso C C39 0.15158 -0.01171 0.41458 0.00000 1.00000 Uiso C Ow1 0.31076 0.28784 0.78784 0.00000 1.00000 Uiso O Ow2 0.24713 0.20958 0.74713 0.00000 1.00000 Uiso O Ow3 0.21979 0.25383 0.85500 0.00000 1.00000 Uiso O Ow4 0.17001 -0.04716 0.45284 0.00000 1.00000 Uiso O Ow5 0.13030 -0.09584 0.40416 0.00000 1.00000 Uiso O Ow6 0.02319 -0.22614 0.77386 0.00000 1.00000 Uiso O Ow7 0.18775 0.34925 -0.09925 0.00000 1.00000 Uiso O Ow8 -0.11440 -0.11440 -0.11440 0.00000 1.00002 Uiso O Ow9 0.15811 0.32404 0.59189 0.00000 1.00000 Uiso O Ow10 -0.07621 -0.07621 -0.10122 0.00000 1.00000 Uiso O Ow11 0.20882 0.37500 -0.12500 0.00000 1.00000 Uiso O Ow12 0.11464 -0.03449 0.51497 0.00000 1.00000 Uiso O Ow13 0.08160 -0.07090 0.42910 0.00000 1.00000 Uiso O Ow14 0.15920 -0.04691 0.39261 0.00000 1.00000 Uiso O Ow15 0.13325 -0.02995 0.47005 0.00000 1.00000 Uiso O Ow16 0.15625 -0.01948 0.38115 0.00000 1.00000 Uiso O Ow17 0.27669 0.27669 0.77669 0.00000 0.99996 Uiso O Ow18 -0.09712 -0.09712 -0.09712 0.00000 0.99996 Uiso O Ow19 -0.04528 -0.12808 0.79528 0.00000 1.00000 Uiso O Ow20 0.15922 0.35978 -0.06480 0.00000 1.00000 Uiso O Ow21 0.18491 0.02613 0.47574 0.00000 1.00000 Uiso O Ow22 0.11492 -0.01105 0.48895 0.00000 1.00000 Uiso O Ow23 0.25734 0.23384 0.75734 0.00000 1.00000 Uiso O Ow24 0.25538 0.39416 -0.04670 0.00000 1.00000 Uiso O Ow25 0.13059 -0.04093 0.41889 0.00000 1.00000 Uiso O Ow26 0.12293 -0.05856 0.44144 0.00000 1.00000 Uiso O Ow27 0.15846 0.15846 0.65847 0.00000 1.00002 Uiso O Ow28 0.35713 0.28245 0.68784 0.00000 1.00000 Uiso O Ow29 0.13605 -0.06577 0.41093 0.00000 1.00000 Uiso O Ow30 0.08462 0.38665 0.50000 0.00000 0.50000 Uiso O Ow31 0.22787 0.37152 -0.05026 0.00000 1.00000 Uiso O Ow32 0.13859 0.33373 -0.08373 0.00000 1.00000 Uiso O Ow33 0.16049 0.06754 0.42418 0.00000 1.00000 Uiso O Ow34 0.11466 0.06339 0.44263 0.00000 1.00000 Uiso O