#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:40:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181870 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/00/2020009.hkl $ #------------------------------------------------------------------------------ # # 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_2020009 _cell_angle_alpha 90.000(6) _cell_angle_beta 90.000(6) _cell_angle_gamma 120.000(7) _cell_length_a 4.1626(3) _cell_length_b 4.1626(3) _cell_length_c 21.8996(19) _exptl_crystal_F_000 333 _reflns_d_resolution_high 0.7223 _cod_data_source_file fa3364IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.80 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 0 6 0.183910E+05 0.182580E+05 0.555539E+03 o 0 0 9 0.296226E+04 0.266909E+04 0.185973E+03 o 0 0 12 0.333291E+05 0.334976E+05 0.828595E+03 o 0 0 15 0.159601E+05 0.162548E+05 0.457965E+03 o 0 0 18 0.140069E+05 0.147125E+05 0.648946E+03 o 0 0 21 0.806535E+03 0.930706E+03 0.156071E+03 o 0 0 24 0.521038E+04 0.576210E+04 0.423950E+03 o 0 0 27 0.443423E+04 0.449577E+04 0.379833E+03 o 1 0 -29 0.842376E+03 0.794807E+03 0.169959E+03 o 1 0 -26 0.940780E+04 0.964558E+04 0.299333E+03 o 1 0 -23 0.722714E+04 0.711578E+04 0.274958E+03 o 1 0 -20 0.922211E+04 0.913999E+04 0.292983E+03 o 1 0 -17 0.984247E+03 0.918794E+03 0.702126E+02 o 1 0 -14 0.141598E+05 0.144493E+05 0.239765E+03 o 1 0 -11 0.177047E+05 0.178395E+05 0.272517E+03 o 1 0 -8 0.473737E+05 0.480221E+05 0.548274E+03 o 1 0 -5 0.566967E+04 0.568413E+04 0.821870E+02 o 1 0 -2 0.157633E+05 0.157141E+05 0.156640E+03 o 1 0 1 0.106688E+05 0.107145E+05 0.112584E+03 o 1 0 4 0.680177E+05 0.670606E+05 0.559034E+03 o 1 0 7 0.187789E+05 0.187708E+05 0.261179E+03 o 1 0 10 0.153500E+05 0.155225E+05 0.234709E+03 o 1 0 13 0.158788E+04 0.161747E+04 0.703984E+02 o 1 0 16 0.168457E+05 0.171325E+05 0.342921E+03 o 1 0 19 0.109432E+05 0.107589E+05 0.318363E+03 o 1 0 22 0.113550E+05 0.111188E+05 0.325178E+03 o 1 0 25 0.762486E+03 0.794125E+03 0.797197E+02 o 1 0 28 0.261704E+04 0.264609E+04 0.220620E+03 o 2 -1 0 0.521950E+05 0.525577E+05 0.432506E+03 o 2 -1 3 0.125250E+05 0.127223E+05 0.109385E+03 o 2 -1 6 0.121568E+05 0.121443E+05 0.109208E+03 o 2 -1 9 0.266460E+04 0.267685E+04 0.495920E+02 o 2 -1 12 0.234542E+05 0.234214E+05 0.214615E+03 o 2 -1 15 0.126848E+05 0.125937E+05 0.178640E+03 o 2 -1 18 0.110172E+05 0.107359E+05 0.177318E+03 o 2 -1 21 0.706906E+03 0.696451E+03 0.490773E+02 o 2 -1 24 0.432785E+04 0.434868E+04 0.150751E+03 o 2 -1 27 0.380480E+04 0.394231E+04 0.221878E+03 o 2 0 -25 0.683094E+03 0.687667E+03 0.990335E+02 o 2 0 -22 0.935218E+04 0.954225E+04 0.326898E+03 o 2 0 -19 0.908324E+04 0.912395E+04 0.274676E+03 o 2 0 -16 0.131070E+05 0.128947E+05 0.244695E+03 o 2 0 -13 0.136810E+04 0.138340E+04 0.625761E+02 o 2 0 -10 0.107677E+05 0.109844E+05 0.166810E+03 o 2 0 -7 0.134651E+05 0.135299E+05 0.157840E+03 o 2 0 -4 0.408595E+05 0.411675E+05 0.355632E+03 o 2 0 -1 0.787113E+04 0.778387E+04 0.123722E+03 o 2 0 2 0.106518E+05 0.107692E+05 0.156462E+03 o 2 0 5 0.465695E+04 0.480135E+04 0.943215E+02 o 2 0 8 0.314655E+05 0.317428E+05 0.319782E+03 o 2 0 11 0.135554E+05 0.139166E+05 0.202364E+03 o 2 0 14 0.106487E+05 0.105037E+05 0.218631E+03 o 2 0 17 0.851225E+03 0.833494E+03 0.594502E+02 o 2 0 20 0.747792E+04 0.731115E+04 0.236699E+03 o 2 0 23 0.611057E+04 0.618285E+04 0.240201E+03 o 2 0 26 0.789453E+04 0.769368E+04 0.357121E+03 o 3 -1 -23 0.520786E+04 0.539043E+04 0.212589E+03 o 3 -1 -20 0.618553E+04 0.607282E+04 0.178249E+03 o 3 -1 -17 0.744210E+03 0.747911E+03 0.525335E+02 o 3 -1 -14 0.841658E+04 0.826062E+04 0.146237E+03 o 3 -1 -11 0.109545E+05 0.107056E+05 0.168279E+03 o 3 -1 -8 0.235340E+05 0.236850E+05 0.222370E+03 o 3 -1 -5 0.379204E+04 0.386142E+04 0.658557E+02 o 3 -1 -2 0.757228E+04 0.747393E+04 0.831947E+02 o 3 -1 1 0.621082E+04 0.626775E+04 0.714925E+02 o 3 -1 4 0.293805E+05 0.287270E+05 0.226614E+03 o 3 -1 7 0.106086E+05 0.104516E+05 0.135107E+03 o 3 -1 10 0.814138E+04 0.814527E+04 0.131489E+03 o 3 -1 13 0.116857E+04 0.113030E+04 0.475871E+02 o 3 -1 16 0.105670E+05 0.105162E+05 0.214338E+03 o 3 -1 19 0.763231E+04 0.747438E+04 0.210692E+03 o 3 -1 22 0.780352E+04 0.777419E+04 0.229137E+03 o 3 -1 25 0.619807E+03 0.759155E+03 0.136510E+03 o 3 0 -24 0.310352E+04 0.313184E+04 0.471678E+03 o 3 0 -21 0.569194E+03 0.519960E+03 0.772971E+02 o 3 0 -18 0.739125E+04 0.730147E+04 0.270357E+03 o 3 0 -15 0.869432E+04 0.855360E+04 0.273217E+03 o 3 0 -12 0.143719E+05 0.144778E+05 0.312398E+03 o 3 0 -9 0.187841E+04 0.195299E+04 0.899300E+02 o 3 0 -6 0.652413E+04 0.632110E+04 0.114465E+03 o 3 0 -3 0.763796E+04 0.767182E+04 0.126896E+03 o 3 0 0 0.264991E+05 0.259264E+05 0.318583E+03 o 3 0 3 0.763796E+04 0.758790E+04 0.165007E+03 o 3 0 6 0.652413E+04 0.659057E+04 0.164375E+03 o 3 0 9 0.187841E+04 0.172859E+04 0.820942E+02 o 3 0 12 0.143719E+05 0.141611E+05 0.360857E+03 o 3 0 15 0.869432E+04 0.841440E+04 0.297887E+03 o 3 0 18 0.739125E+04 0.766900E+04 0.303786E+03 o 3 0 21 0.569194E+03 0.571758E+03 0.123682E+03 o 4 -2 0 0.210323E+05 0.210159E+05 0.312948E+03 o 4 -2 3 0.630818E+04 0.618902E+04 0.106764E+03 o 4 -2 6 0.517852E+04 0.517999E+04 0.106803E+03 o 4 -2 9 0.160221E+04 0.160236E+04 0.677155E+02 o 4 -2 12 0.117673E+05 0.116608E+05 0.253668E+03 o 4 -2 15 0.733411E+04 0.723636E+04 0.205979E+03 o 4 -2 18 0.619195E+04 0.622170E+04 0.209452E+03 o 4 -2 21 0.521844E+03 0.591942E+03 0.116653E+03 o 4 -1 -19 0.552554E+04 0.552685E+04 0.242242E+03 o 4 -1 -16 0.726286E+04 0.740883E+04 0.218308E+03 o 4 -1 -13 0.887957E+03 0.895494E+03 0.610206E+02 o 4 -1 -10 0.526780E+04 0.530940E+04 0.142519E+03 o 4 -1 -7 0.723152E+04 0.718444E+04 0.141132E+03 o 4 -1 -4 0.183578E+05 0.185702E+05 0.247285E+03 o 4 -1 -1 0.422727E+04 0.413432E+04 0.985122E+02 o 4 -1 2 0.456149E+04 0.457946E+04 0.914071E+02 o 4 -1 5 0.264603E+04 0.267973E+04 0.815636E+02 o 4 -1 8 0.151209E+05 0.149392E+05 0.235175E+03 o 4 -1 11 0.760773E+04 0.772146E+04 0.193534E+03 o 4 -1 14 0.568722E+04 0.555860E+04 0.179166E+03 o 4 -1 17 0.597339E+03 0.580784E+03 0.663918E+02 o 4 -1 20 0.439470E+04 0.389362E+04 0.561338E+03 o 4 0 -14 0.478407E+04 0.490085E+04 0.418463E+03 o 4 0 -11 0.644526E+04 0.657996E+04 0.256209E+03 o 4 0 -8 0.125026E+05 0.127129E+05 0.326911E+03 o 4 0 -5 0.226226E+04 0.223712E+04 0.112474E+03 o 4 0 -2 0.373465E+04 0.369923E+04 0.165192E+03 o 4 0 1 0.357740E+04 0.352827E+04 0.177213E+03 o 4 0 4 0.150853E+05 0.150659E+05 0.389703E+03 o 4 0 7 0.610163E+04 0.598110E+04 0.212928E+03 o 4 0 10 0.438679E+04 0.430127E+04 0.222572E+03 o 4 0 13 0.792476E+03 0.856489E+03 0.114319E+03 o 4 0 16 0.612523E+04 0.578553E+04 0.444219E+03 o 5 -2 -14 0.406619E+04 0.476114E+04 0.529476E+03 o 5 -2 -11 0.550435E+04 0.546975E+04 0.252198E+03 o 5 -2 -8 0.104531E+05 0.105421E+05 0.241568E+03 o 5 -2 -5 0.195920E+04 0.204802E+04 0.910683E+02 o 5 -2 -2 0.312386E+04 0.310775E+04 0.107343E+03 o 5 -2 1 0.306394E+04 0.299634E+04 0.999279E+02 o 5 -2 4 0.125549E+05 0.125955E+05 0.242074E+03 o 5 -2 7 0.519659E+04 0.529874E+04 0.157053E+03 o 5 -2 10 0.370541E+04 0.367832E+04 0.151853E+03 o 5 -2 13 0.716971E+03 0.813265E+03 0.114085E+03 o 5 -1 -12 0.695158E+04 0.725198E+04 0.507288E+03 o 5 -1 -9 0.108448E+04 0.109707E+04 0.144546E+03 o 5 -1 -6 0.299829E+04 0.321787E+04 0.209912E+03 o 5 -1 -3 0.385642E+04 0.403616E+04 0.190813E+03 o 5 -1 0 0.118669E+05 0.124773E+05 0.352777E+03 o 5 -1 3 0.385642E+04 0.377626E+04 0.162226E+03 o 5 -1 6 0.299829E+04 0.304265E+04 0.172571E+03 o 5 -1 9 0.108448E+04 0.105566E+04 0.229219E+03 o