#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000359.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_4000359 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' _cell_length_a 8.3586 _cell_length_b 10.3240 _cell_length_c 13.1758 _cell_angle_alpha 108.4642 _cell_angle_beta 96.8999 _cell_angle_gamma 91.4416 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy In1 In 0.21583 0.30706 0.24657 0.04116 Uani 1.00 O2 O 0.05206 0.18425 0.10689 0.04657 Uani 1.00 O3 O 0.23634 0.15867 0.32978 0.05448 Uani 1.00 O4 O 0.35819 0.48082 0.36031 0.05205 Uani 1.00 N5 N 0.03011 0.43681 0.32901 0.03854 Uani 1.00 N6 N 0.22658 0.41696 0.12376 0.04292 Uani 1.00 N7 N 0.42971 0.19213 0.18687 0.04546 Uani 1.00 C8 C 0.00252 0.66041 0.45365 0.04484 Uani 1.00 C9 C 1.02861 0.85246 1.07959 0.05225 Uani 1.00 C10 C 1.02919 0.80562 1.16795 0.06041 Uani 1.00 C11 C 0.04991 0.31558 -0.16095 0.05877 Uani 1.00 C12 C 0.05203 0.22296 0.02146 0.04108 Uani 1.00 C13 C 0.07717 0.78443 0.52439 0.05744 Uani 1.00 C14 C 0.09870 0.55798 0.39725 0.03856 Uani 1.00 C15 C 1.12860 0.58970 0.68611 0.04520 Uani 1.00 C16 C 0.13767 0.39385 -0.06210 0.04800 Uani 1.00 C17 C 0.13957 0.34690 0.02793 0.03967 Uani 1.00 C18 C 1.16481 0.37057 0.56324 0.05150 Uani 1.00 C19 C 1.23094 0.49455 0.63242 0.04996 Uani 1.00 C20 C 0.27111 0.57759 0.41202 0.04363 Uani 1.00 C21 C 0.30978 0.53315 0.13753 0.05400 Uani 1.00 C22 C 0.31128 0.58739 0.05329 0.06017 Uani 1.00 C23 C 0.34953 0.07395 0.30250 0.04653 Uani 1.00 C24 C 0.40345 1.10937 0.76005 0.07709 Uani 1.00 C25 C 0.42385 1.00254 0.80381 0.05787 Uani 1.00 C26 C 0.45269 0.08769 0.22679 0.04564 Uani 1.00 C27 C 0.50238 1.12149 0.68705 0.07486 Uani 1.00 C28 C 0.52303 0.21394 0.11884 0.05694 Uani 1.00 C29 C 0.62287 1.03205 0.65545 0.06033 Uani 1.00 C30 C 0.64913 0.13149 0.08672 0.06508 Uani 1.00 C31 C 0.66187 0.29810 0.51657 0.05442 Uani 1.00 C32 C 0.67461 0.02388 0.12498 0.07323 Uani 1.00 C33 C 0.75751 0.19700 0.46232 0.06376 Uani 1.00 C34 C 0.77351 0.48212 1.04542 0.05876 Uani 1.00 H35 H 1.08673 0.95318 1.08937 0.00000 Uiso 1.00 H36 H 1.09613 0.86888 1.24536 0.00000 Uiso 1.00 H37 H 0.04683 0.35108 -0.23124 0.00000 Uiso 1.00 H38 H 0.00177 0.86151 0.56952 0.00000 Uiso 1.00 H39 H 1.17451 0.69066 0.74230 0.00000 Uiso 1.00 H40 H 1.24012 0.29408 0.51655 0.00000 Uiso 1.00 H41 H 1.36189 0.51960 0.64369 0.00000 Uiso 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-0.16785 0.06041 Uani 1.00 C63 C 0.95009 0.68435 1.16103 0.05877 Uani 1.00 C64 C 0.94802 0.77706 0.97867 0.04108 Uani 1.00 C65 C 0.92273 0.21560 0.47554 0.05744 Uani 1.00 C66 C 0.90126 0.44201 0.60277 0.03856 Uani 1.00 C67 C -0.12857 0.41028 0.31383 0.04520 Uani 1.00 C68 C 0.86234 0.60612 1.06216 0.04800 Uani 1.00 C69 C 0.86047 0.65312 0.97216 0.03967 Uani 1.00 C70 C -0.16488 0.62942 0.43667 0.05150 Uani 1.00 C71 C -0.23097 0.50542 0.36748 0.04996 Uani 1.00 C72 C 0.72885 0.42243 0.58805 0.04363 Uani 1.00 C73 C 0.69029 0.46691 0.86249 0.05400 Uani 1.00 C74 C 0.68878 0.41260 0.94670 0.06017 Uani 1.00 C75 C 0.65052 0.92602 0.69753 0.04653 Uani 1.00 C76 C 0.59648 -0.10946 0.23981 0.07709 Uani 1.00 C77 C 0.57610 -0.00256 0.19612 0.05787 Uani 1.00 C78 C 0.54731 0.91231 0.77322 0.04564 Uani 1.00 C79 C 0.49755 -0.12164 0.31280 0.07486 Uani 1.00 C80 C 0.47691 0.78612 0.88119 0.05694 Uani 1.00 C81 C 0.37713 -0.03217 0.34448 0.06033 Uani 1.00 C82 C 0.35074 0.86854 0.91324 0.06508 Uani 1.00 C83 C 0.33807 0.70195 0.48344 0.05442 Uani 1.00 C84 C 0.32527 0.97611 0.87493 0.07323 Uani 1.00 C85 C 0.24239 0.80306 0.53762 0.06376 Uani 1.00 C86 C 0.22651 0.51783 -0.04541 0.05876 Uani 1.00 H87 H -0.08668 0.04683 -0.08914 0.00000 Uiso 1.00 H88 H -0.09618 0.13105 -0.24525 0.00000 Uiso 1.00 H89 H 0.95319 0.64882 1.23130 0.00000 Uiso 1.00 H90 H 0.99813 0.13853 0.43039 0.00000 Uiso 1.00 H91 H -0.17448 0.30932 0.25763 0.00000 Uiso 1.00 H92 H -0.24023 0.70592 0.48330 0.00000 Uiso 1.00 H93 H -0.36192 0.48037 0.35618 0.00000 Uiso 1.00 H94 H 0.62353 0.41675 0.78180 0.00000 Uiso 1.00 H95 H 0.61997 0.31496 0.93122 0.00000 Uiso 1.00 H96 H 0.69336 -0.17841 0.21740 0.00000 Uiso 1.00 H97 H 0.51341 -0.20332 0.34920 0.00000 Uiso 1.00 H98 H 0.50342 0.69925 0.91020 0.00000 Uiso 1.00 H99 H 0.30192 -0.04511 0.40378 0.00000 Uiso 1.00 H100 H 0.27194 0.84645 0.96738 0.00000 Uiso 1.00 H101 H 0.47015 0.71818 0.49895 0.00000 Uiso 1.00 H102 H 0.22471 1.04107 0.89771 0.00000 Uiso 1.00 H103 H 0.30202 0.89968 0.59322 0.00000 Uiso 1.00 H104 H 0.22583 0.55776 -0.11349 0.00000 Uiso 1.00 _cod_database_code 4000359