#------------------------------------------------------------------------------ #$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $ #$Revision: 201816 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014909.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9014909 loop_ _publ_author_name 'Kirchner, M. T.' 'Boese, R.' 'Billups, W. E.' 'Norman, L. R.' _publ_section_title ; Gas hydrate single-crystal structure analyses Sample: (C3H8)8(H2O)136, T = 123 K ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 9407 _journal_page_last 9412 _journal_paper_doi 10.1021/ja049247c _journal_volume 126 _journal_year 2004 _chemical_compound_source Synthetic _chemical_formula_sum 'C1.72 H18 O10' _chemical_name_mineral Propane-hydrate _space_group_IT_number 227 _symmetry_space_group_name_Hall 'F 4d 2 3 -1d' _symmetry_space_group_name_H-M 'F d -3 m :1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 17.175 _cell_length_b 17.175 _cell_length_c 17.175 _cell_volume 5066.292 _database_code_amcsd 0019153 _exptl_crystal_density_diffrn 1.043 _cod_original_sg_symbol_H-M 'F d -3 m' _cod_original_formula_sum 'O10 H18 C1.72' _cod_database_code 9014909 loop_ _space_group_symop_operation_xyz x,y,z x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2+x,1/2+y,z 3/4+z,3/4-x,1/4+y 3/4+z,1/4-x,3/4+y 1/4+z,3/4-x,3/4+y 1/4+z,1/4-x,1/4+y -y,1/2+z,1/2-x -y,+z,-x 1/2-y,1/2+z,-x 1/2-y,+z,1/2-x 3/4+x,3/4-y,1/4+z 3/4+x,1/4-y,3/4+z 1/4+x,3/4-y,3/4+z 1/4+x,1/4-y,1/4+z -z,1/2+x,1/2-y -z,+x,-y 1/2-z,1/2+x,-y 1/2-z,+x,1/2-y 3/4+y,3/4-z,1/4+x 3/4+y,1/4-z,3/4+x 1/4+y,3/4-z,3/4+x 1/4+y,1/4-z,1/4+x -x,1/2+y,1/2-z -x,+y,-z 1/2-x,1/2+y,-z 1/2-x,+y,1/2-z 1/2+x,-z,1/2-y 1/2+x,1/2-z,-y +x,-z,-y +x,1/2-z,1/2-y 3/4-z,3/4+y,1/4+x 3/4-z,1/4+y,3/4+x 1/4-z,3/4+y,3/4+x 1/4-z,1/4+y,1/4+x 1/2+y,-x,1/2-z 1/2+y,1/2-x,-z +y,-x,-z +y,1/2-x,1/2-z 3/4-x,3/4+z,1/4+y 3/4-x,1/4+z,3/4+y 1/4-x,3/4+z,3/4+y 1/4-x,1/4+z,1/4+y 1/2+z,-y,1/2-x 1/2+z,1/2-y,-x +z,-y,-x +z,1/2-y,1/2-x 3/4-y,3/4+x,1/4+z 3/4-y,1/4+x,3/4+z 1/4-y,3/4+x,3/4+z 1/4-y,1/4+x,1/4+z x,1/2+z,1/2+y x,+z,+y 1/2+x,1/2+z,+y 1/2+x,+z,1/2+y 1/4-z,3/4-y,3/4-x 1/4-z,1/4-y,1/4-x 3/4-z,3/4-y,1/4-x 3/4-z,1/4-y,3/4-x y,1/2+x,1/2+z y,+x,+z 1/2+y,1/2+x,+z 1/2+y,+x,1/2+z 1/4-x,3/4-z,3/4-y 1/4-x,1/4-z,1/4-y 3/4-x,3/4-z,1/4-y 3/4-x,1/4-z,3/4-y z,1/2+y,1/2+x z,+y,+x 1/2+z,1/2+y,+x 1/2+z,+y,1/2+x 1/4-y,3/4-x,3/4-z 1/4-y,1/4-x,1/4-z 3/4-y,3/4-x,1/4-z 3/4-y,1/4-x,3/4-z 3/4+z,1/4+x,3/4-y 3/4+z,3/4+x,1/4-y 1/4+z,1/4+x,1/4-y 1/4+z,3/4+x,3/4-y -y,1/2-z,1/2+x -y,-z,+x 1/2-y,1/2-z,+x 1/2-y,-z,1/2+x 3/4+x,1/4+y,3/4-z 3/4+x,3/4+y,1/4-z 1/4+x,1/4+y,1/4-z 1/4+x,3/4+y,3/4-z -z,1/2-x,1/2+y -z,-x,+y 1/2-z,1/2-x,+y 1/2-z,-x,1/2+y 3/4+y,1/4+z,3/4-x 3/4+y,3/4+z,1/4-x 1/4+y,1/4+z,1/4-x 1/4+y,3/4+z,3/4-x -x,1/2-y,1/2+z -x,-y,+z 1/2-x,1/2-y,+z 1/2-x,-y,1/2+z 1/4-z,3/4+x,3/4+y 1/4-z,1/4+x,1/4+y 3/4-z,3/4+x,1/4+y 3/4-z,1/4+x,3/4+y y,-z,-x y,1/2-z,1/2-x 1/2+y,-z,1/2-x 1/2+y,1/2-z,-x 1/4-x,3/4+y,3/4+z 1/4-x,1/4+y,1/4+z 3/4-x,3/4+y,1/4+z 3/4-x,1/4+y,3/4+z z,-x,-y z,1/2-x,1/2-y 1/2+z,-x,1/2-y 1/2+z,1/2-x,-y 1/4-y,3/4+z,3/4+x 1/4-y,1/4+z,1/4+x 3/4-y,3/4+z,1/4+x 3/4-y,1/4+z,3/4+x x,-y,-z x,1/2-y,1/2-z 1/2+x,-y,1/2-z 1/2+x,1/2-y,-z 1/2-x,1/2+z,-y 1/2-x,+z,1/2-y -x,1/2+z,1/2-y -x,+z,-y 1/4+z,3/4-y,3/4+x 1/4+z,1/4-y,1/4+x 3/4+z,3/4-y,1/4+x 3/4+z,1/4-y,3/4+x 1/2-y,1/2+x,-z 1/2-y,+x,1/2-z -y,1/2+x,1/2-z -y,+x,-z 1/4+x,3/4-z,3/4+y 1/4+x,1/4-z,1/4+y 3/4+x,3/4-z,1/4+y 3/4+x,1/4-z,3/4+y 1/2-z,1/2+y,-x 1/2-z,+y,1/2-x -z,1/2+y,1/2-x -z,+y,-x 1/4+y,3/4-x,3/4+z 1/4+y,1/4-x,1/4+z 3/4+y,3/4-x,1/4+z 3/4+y,1/4-x,3/4+z -x,-z,y -x,1/2-z,1/2+y 1/2-x,-z,1/2+y 1/2-x,1/2-z,y 3/4+z,3/4+y,1/4-x 3/4+z,1/4+y,3/4-x 1/4+z,3/4+y,3/4-x 1/4+z,1/4+y,1/4-x -y,-x,z -y,1/2-x,1/2+z 1/2-y,-x,1/2+z 1/2-y,1/2-x,z 3/4+x,3/4+z,1/4-y 3/4+x,1/4+z,3/4-y 1/4+x,3/4+z,3/4-y 1/4+x,1/4+z,1/4-y -z,-y,x -z,1/2-y,1/2+x 1/2-z,-y,1/2+x 1/2-z,1/2-y,x 3/4+y,3/4+x,1/4-z 3/4+y,1/4+x,3/4-z 1/4+y,3/4+x,3/4-z 1/4+y,1/4+x,1/4-z 1/4-z,1/4-x,1/4-y 1/4-z,3/4-x,3/4-y 3/4-z,1/4-x,3/4-y 3/4-z,3/4-x,1/4-y y,z,x y,1/2+z,1/2+x 1/2+y,z,1/2+x 1/2+y,1/2+z,x 1/4-x,1/4-y,1/4-z 1/4-x,3/4-y,3/4-z 3/4-x,1/4-y,3/4-z 3/4-x,3/4-y,1/4-z z,x,y z,1/2+x,1/2+y 1/2+z,x,1/2+y 1/2+z,1/2+x,y 1/4-y,1/4-z,1/4-x 1/4-y,3/4-z,3/4-x 3/4-y,1/4-z,3/4-x 3/4-y,3/4-z,1/4-x loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.03240 0.03240 0.03240 0.00000 0.00000 0.00000 O2 0.03190 0.03190 0.03190 -0.00010 -0.00010 -0.00010 O3 0.03020 0.03020 0.03170 0.00160 -0.00060 -0.00060 C1 0.17000 0.17000 0.17000 0.00000 0.00000 0.00000 C2 0.25000 0.25000 0.25000 -0.09000 -0.09000 -0.09000 C3 0.30000 0.30000 0.02000 -0.30000 0.00000 0.00000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv O1 0.37500 0.37500 0.37500 1.00000 0.03240 H1 0.34600 0.34600 0.34600 0.50000 0.04900 O2 0.28279 0.28279 0.28279 1.00000 0.03190 H2 0.31000 0.31000 0.31000 0.50000 0.04800 H3 0.29090 0.29090 0.23600 0.50000 0.04800 O3 0.31764 0.31764 0.12967 1.00000 0.03070 H4 0.30890 0.30890 0.17600 0.50000 0.04600 H5 0.33410 0.28010 0.10820 0.50000 0.04600 H6 0.35100 0.35100 0.12900 0.50000 0.04600 C1 0.16000 0.16000 0.16000 0.39000 0.17000 C2 0.08310 0.08310 0.08310 0.35000 0.25000 C3 0.12500 0.12500 0.03000 0.04000 0.23000 H10 0.12500 0.12500 0.12500 6.00000 0.50000 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0019153