#------------------------------------------------------------------------------ #$Date: 2020-03-28 08:32:17 +0200 (Sat, 28 Mar 2020) $ #$Revision: 249823 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/76/1557683.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # 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_1557683 _cell_angle_alpha 90.000 _cell_angle_beta 93.654 _cell_angle_gamma 90.000 _cell_length_a 10.7335 _cell_length_b 12.4005 _cell_length_c 7.9206 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hb4343Isup2.hkl _cod_data_source_block I _shelx_title ' UPS3675_RS30_0ma in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.15 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 1 0 0 2461.38 0.00 0.12 o 2 0 0 1404.67 1412.18 20.58 o 3 0 0 1253.35 1152.68 21.75 o 4 0 0 254.12 296.89 6.10 o 5 0 0 92.15 86.79 1.75 o 6 0 0 30.80 46.75 1.15 o 7 0 0 87.93 78.26 1.75 o 8 0 0 9.59 10.99 0.68 o 9 0 0 92.12 89.65 2.33 o 10 0 0 55.14 49.66 2.28 o 11 0 0 4.99 5.42 1.10 o 12 0 0 6.84 8.77 1.36 o 1 1 0 262.31 0.00 0.05 o 2 1 0 48.09 33.84 0.45 o 3 1 0 1603.40 1600.08 33.47 o 4 1 0 13.10 12.73 0.34 o 5 1 0 142.64 152.29 2.18 o 6 1 0 84.43 73.66 1.02 o 7 1 0 323.34 305.76 3.81 o 8 1 0 63.75 55.53 1.21 o 9 1 0 0.70 1.29 0.38 o 10 1 0 8.51 9.18 0.70 o 11 1 0 0.86 1.20 0.66 o 12 1 0 0.21 0.37 0.71 o 0 2 0 6739.16 4954.22 114.63 o 1 2 0 1373.32 1205.45 29.31 o 2 2 0 206.35 211.12 2.07 o 3 2 0 2153.44 2136.66 24.90 o 4 2 0 327.96 342.12 4.08 o 5 2 0 287.31 320.78 3.47 o 6 2 0 70.44 71.36 0.99 o 7 2 0 79.16 81.25 1.04 o 8 2 0 4.21 4.00 0.29 o 9 2 0 0.00 0.00 0.33 o 10 2 0 6.64 7.69 0.69 o 11 2 0 7.89 9.15 0.88 o 12 2 0 1.59 1.13 0.83 o 1 3 0 299.62 329.44 3.33 o 2 3 0 96.32 76.95 1.19 o 3 3 0 43.11 30.71 0.50 o 4 3 0 1.16 0.47 0.20 o 5 3 0 2901.99 2892.24 32.09 o 6 3 0 82.97 90.47 1.18 o 7 3 0 80.02 78.58 1.01 o 8 3 0 21.27 20.12 0.53 o 9 3 0 26.88 30.09 0.74 o 10 3 0 19.63 21.76 0.96 o 11 3 0 0.10 0.00 0.63 o 12 3 0 0.03 0.00 0.81 o 0 4 0 195.51 170.82 3.49 o 1 4 0 1217.64 1202.57 14.86 o 2 4 0 1246.28 1250.45 14.44 o 3 4 0 365.00 330.98 3.75 o 4 4 0 78.93 71.84 1.10 o 5 4 0 1.41 0.65 0.21 o 6 4 0 348.14 396.41 4.30 o 7 4 0 28.11 32.42 0.74 o 8 4 0 3.39 4.18 0.31 o 9 4 0 51.46 56.67 1.21 o 10 4 0 0.19 0.38 0.76 o 11 4 0 23.81 24.38 1.22 o 12 4 0 1.82 1.01 0.78 o 1 5 0 91.01 95.14 1.31 o 2 5 0 80.38 98.25 1.37 o 3 5 0 537.22 569.31 6.34 o 4 5 0 31.10 31.79 0.61 o 5 5 0 179.85 195.78 2.93 o 6 5 0 102.08 118.15 1.62 o 7 5 0 21.59 27.52 0.65 o 8 5 0 3.09 2.35 0.38 o 9 5 0 39.54 35.27 1.18 o 10 5 0 1.25 0.42 0.64 o 11 5 0 28.03 29.99 1.94 o 0 6 0 56.04 42.55 2.43 o 1 6 0 90.57 100.78 1.52 o 2 6 0 6.14 8.60 0.37 o 3 6 0 5.47 6.45 0.31 o 4 6 0 36.76 40.57 0.79 o 5 6 0 49.43 48.02 0.79 o 6 6 0 0.49 0.00 0.29 o 7 6 0 19.93 18.50 0.60 o 8 6 0 1.09 0.81 0.51 o 9 6 0 28.28 25.76 1.21 o 10 6 0 0.69 1.51 0.70 o 11 6 0 1.41 2.42 0.78 o 1 7 0 16.10 12.85 0.55 o 2 7 0 9.54 10.27 0.40 o 3 7 0 118.86 121.54 1.60 o 4 7 0 11.48 13.10 0.45 o 5 7 0 72.15 72.95 1.08 o 6 7 0 19.81 15.76 0.56 o 7 7 0 1.37 1.50 0.41 o 8 7 0 11.50 10.31 0.76 o 9 7 0 13.21 13.42 1.20 o 10 7 0 1.13 1.12 0.74 o 11 7 0 10.05 9.07 0.98 o 0 8 0 50.20 41.65 1.14 o 1 8 0 20.79 19.98 0.54 o 2 8 0 10.61 8.82 0.42 o 3 8 0 8.05 7.58 0.61 o 4 8 0 15.65 19.21 0.59 o 5 8 0 41.21 44.56 0.83 o 6 8 0 97.36 89.80 1.52 o 7 8 0 5.25 4.61 0.62 o 8 8 0 36.15 34.42 1.47 o 9 8 0 36.50 32.37 1.68 o 10 8 0 10.01 8.39 1.14 o 1 9 0 19.43 19.06 0.56 o 2 9 0 51.08 55.37 1.06 o 3 9 0 47.30 48.14 0.95 o 4 9 0 0.03 0.00 0.30 o 5 9 0 15.33 14.95 0.57 o 6 9 0 1.39 0.28 0.51 o 7 9 0 0.01 0.00 0.70 o 8 9 0 1.70 1.92 0.75 o 9 9 0 0.46 2.41 0.79 o 10 9 0 0.25 1.22 0.95 o 0 10 0 241.36 235.04 4.44 o 1 10 0 22.21 21.83 0.74 o 2 10 0 30.60 28.99 0.83 o 3 10 0 44.86 54.85 1.23 o 4 10 0 157.20 158.20 2.45 o 5 10 0 76.95 78.59 2.07 o 6 10 0 3.56 3.94 0.78 o 7 10 0 4.74 5.58 1.32 o 8 10 0 11.11 10.45 0.97 o 9 10 0 8.68 7.51 0.95 o 1 11 0 9.95 13.36 0.84 o 2 11 0 15.44 15.97 1.32 o 3 11 0 39.75 37.34 1.48 o 4 11 0 0.04 0.00 0.61 o 5 11 0 1.23 0.49 0.68 o 6 11 0 1.26 0.79 0.72 o 7 11 0 1.31 1.76 0.78 o 8 11 0 0.05 0.00 0.76 o 0 12 0 204.43 190.97 5.56 o 1 12 0 33.98 35.49 1.49 o 2 12 0 20.39 22.50 1.26 o 3 12 0 6.41 8.38 0.92 o 4 12 0 11.78 10.10 1.11 o 5 12 0 10.66 13.65 1.28 o 6 12 0 0.95 0.85 0.75 o 7 12 0 4.68 4.56 0.93 o 1 13 0 50.84 53.91 1.89 o 2 13 0 54.48 59.87 1.96 o 3 13 0 85.76 89.00 2.43 o 4 13 0 16.49 15.54 1.15 o 5 13 0 1.20 1.36 0.80 o 6 13 0 0.15 0.00 0.80 o 0 14 0 1.33 3.30 1.26 o 1 14 0 0.75 2.17 0.88 o 2 14 0 2.39 1.84 0.84 o 3 14 0 27.69 28.25 1.48 o 4 14 0 11.45 14.45 1.18 o -12 1 1 1.69 0.60 0.58 o -11 1 1 0.35 0.89 0.49 o -10 1 1 11.62 14.14 0.72 o -9 1 1 1.67 0.71 0.36 o -8 1 1 392.43 387.55 4.51 o -7 1 1 97.85 114.08 1.41 o -6 1 1 0.29 0.71 0.17 o -5 1 1 352.65 394.37 3.93 o -4 1 1 198.00 217.82 2.12 o -3 1 1 2399.73 2493.10 19.97 o -2 1 1 13959.88 10618.84 204.12 o -1 1 1 997.58 886.64 19.78 o 0 1 1 2624.01 1519.57 47.98 o 1 1 1 0.14 0.31 0.09 o 2 1 1 1901.14 1739.16 15.55 o 3 1 1 372.43 349.15 3.64 o 4 1 1 1219.50 1189.97 12.80 o 5 1 1 42.90 42.07 0.75 o 6 1 1 7.01 8.46 0.38 o 7 1 1 48.34 44.51 1.02 o 8 1 1 170.12 146.05 2.38 o 9 1 1 49.16 49.95 1.23 o 10 1 1 39.87 41.01 1.47 o 11 1 1 109.58 117.21 2.76 o 12 1 1 58.56 56.29 1.84 o -12 2 1 2.42 4.06 0.79 o -11 2 1 0.99 1.24 0.54 o -10 2 1 2.47 2.55 0.56 o -9 2 1 173.05 179.39 2.39 o -8 2 1 43.25 45.05 0.70 o -7 2 1 34.25 30.94 0.55 o -6 2 1 5.68 4.07 0.28 o -5 2 1 78.72 78.13 0.89 o -4 2 1 86.93 85.87 0.99 o -3 2 1 9346.14 8096.77 72.61 o -2 2 1 9139.13 8127.79 63.63 o -1 2 1 1743.97 1677.17 12.88 o 0 2 1 4683.52 3991.82 36.98 o 1 2 1 1451.82 1395.14 11.76 o 2 2 1 7.99 8.42 0.20 o 3 2 1 387.16 396.64 4.69 o 4 2 1 478.64 485.70 5.34 o 5 2 1 350.71 323.39 3.46 o 6 2 1 240.36 281.94 3.76 o 7 2 1 24.40 18.76 0.77 o 8 2 1 19.99 18.64 0.74 o 9 2 1 88.85 97.02 1.85 o 10 2 1 0.24 0.00 0.61 o 11 2 1 20.97 18.96 1.18 o 12 2 1 11.05 9.66 0.99 o -12 3 1 0.09 1.11 0.70 o -11 3 1 0.13 0.42 0.55 o -10 3 1 10.46 9.41 0.70 o -9 3 1 15.55 11.34 0.50 o -8 3 1 60.42 61.00 0.88 o -7 3 1 17.47 17.55 0.44 o -6 3 1 585.46 636.07 6.35 o -5 3 1 548.46 574.63 5.76 o -4 3 1 24.33 29.13 0.44 o -3 3 1 1131.24 1174.65 10.60 o -2 3 1 845.64 862.81 7.53 o -1 3 1 698.91 714.84 5.89 o 0 3 1 47.99 34.49 0.43 o 1 3 1 401.71 411.03 3.67 o 2 3 1 87.98 100.87 1.17 o 3 3 1 91.34 96.68 1.23 o 4 3 1 291.48 303.54 3.69 o 5 3 1 78.97 88.36 1.50 o 6 3 1 64.16 69.16 1.01 o 7 3 1 25.81 23.99 0.67 o 8 3 1 70.74 73.55 1.39 o 9 3 1 75.92 75.79 1.47 o 10 3 1 5.08 7.12 1.21 o 11 3 1 35.80 37.68 1.48 o 12 3 1 4.59 3.51 0.83 o -12 4 1 0.54 1.21 0.75 o -11 4 1 22.07 17.95 0.96 o -10 4 1 5.58 4.14 0.65 o -9 4 1 0.21 0.65 0.34 o -8 4 1 46.87 50.09 0.81 o -7 4 1 66.35 59.02 0.86 o -6 4 1 26.39 25.96 0.53 o -5 4 1 28.62 29.11 0.48 o -4 4 1 26.90 22.94 0.44 o -3 4 1 905.75 904.90 8.56 o -2 4 1 113.40 123.04 1.25 o -1 4 1 682.54 681.14 6.81 o 0 4 1 2.49 2.82 0.20 o 1 4 1 1232.20 1217.51 12.68 o 2 4 1 6.27 9.35 0.29 o 3 4 1 2392.24 2545.97 27.55 o 4 4 1 6.20 7.32 0.34 o 5 4 1 0.02 0.41 0.25 o 6 4 1 192.41 197.19 2.60 o 7 4 1 1.88 0.84 0.25 o 8 4 1 42.70 41.16 0.95 o 9 4 1 35.12 38.74 1.11 o 10 4 1 5.39 4.05 0.70 o 11 4 1 0.13 0.00 0.67 o 12 4 1 0.30 0.00 0.73 o -11 5 1 1.96 2.41 1.13 o -10 5 1 2.79 2.20 0.60 o -9 5 1 1.07 0.78 0.44 o -8 5 1 3.28 4.83 0.40 o -7 5 1 91.60 92.21 1.28 o -6 5 1 107.98 112.53 1.44 o -5 5 1 4.49 2.16 0.25 o -4 5 1 321.57 314.65 3.28 o -3 5 1 26.03 29.85 0.48 o -2 5 1 468.81 468.10 4.52 o -1 5 1 129.06 134.99 1.51 o 0 5 1 187.23 216.71 2.40 o 1 5 1 50.70 51.42 0.71 o 2 5 1 31.48 25.21 0.51 o 3 5 1 310.05 336.58 3.51 o 4 5 1 316.03 348.41 4.01 o 5 5 1 35.14 39.69 0.81 o 6 5 1 30.42 35.69 0.85 o 7 5 1 0.20 0.00 0.29 o 8 5 1 2.34 2.11 0.47 o 9 5 1 36.76 34.21 1.18 o 10 5 1 6.75 5.86 0.82 o 11 5 1 8.07 7.71 0.90 o -11 6 1 31.91 29.10 1.39 o -10 6 1 0.00 0.39 0.57 o -9 6 1 13.47 11.95 0.66 o -8 6 1 1.38 0.48 0.40 o -7 6 1 18.19 18.83 0.62 o -6 6 1 1.94 2.00 0.27 o -5 6 1 98.08 90.28 1.16 o -4 6 1 491.58 462.11 4.57 o -3 6 1 141.33 138.28 1.52 o -2 6 1 15.16 10.58 0.36 o -1 6 1 25.13 22.96 0.48 o 0 6 1 328.16 329.99 3.59 o 1 6 1 16.26 18.90 0.45 o 2 6 1 179.91 210.23 2.39 o 3 6 1 487.69 539.12 5.76 o 4 6 1 381.99 419.63 4.85 o 5 6 1 14.86 15.72 0.55 o 6 6 1 37.20 38.13 0.87 o 7 6 1 16.18 11.36 0.59 o 8 6 1 1.40 0.98 0.48 o 9 6 1 8.66 7.22 0.89 o 10 6 1 0.99 1.46 0.72 o 11 6 1 5.52 6.28 1.11 o -11 7 1 9.50 9.06 0.99 o -10 7 1 2.24 2.69 0.74 o -9 7 1 6.83 6.30 0.92 o -8 7 1 35.83 34.29 1.05 o -7 7 1 10.32 10.53 0.60 o -6 7 1 0.87 0.00 0.28 o -5 7 1 11.03 14.98 0.43 o -4 7 1 62.02 59.22 0.83 o -3 7 1 24.12 31.01 0.56 o -2 7 1 66.58 67.31 0.99 o -1 7 1 223.97 236.47 2.69 o 0 7 1 64.80 64.09 0.95 o 1 7 1 276.28 287.54 3.08 o 2 7 1 51.55 63.72 1.00 o 3 7 1 0.36 0.71 0.28 o 4 7 1 40.66 50.09 0.93 o 5 7 1 8.51 9.92 0.46 o 6 7 1 60.49 58.36 1.13 o 7 7 1 43.57 40.41 1.03 o 8 7 1 0.01 0.29 0.53 o 9 7 1 21.61 18.54 1.09 o 10 7 1 1.45 1.32 0.75 o 11 7 1 4.13 5.72 0.94 o -10 8 1 5.81 6.90 0.88 o -9 8 1 8.92 9.11 0.91 o -8 8 1 3.53 5.03 0.78 o -7 8 1 0.65 0.00 0.49 o -6 8 1 18.75 17.29 0.60 o -5 8 1 8.05 10.68 0.44 o -4 8 1 0.03 0.11 0.29 o -3 8 1 74.36 75.70 1.00 o -2 8 1 1.63 2.01 0.29 o -1 8 1 2.81 3.17 0.27 o 0 8 1 24.96 31.34 0.66 o 1 8 1 28.35 27.82 0.58 o 2 8 1 50.97 56.94 0.93 o 3 8 1 413.14 428.32 4.96 o 4 8 1 104.77 95.52 1.42 o 5 8 1 50.99 50.85 0.94 o 6 8 1 29.67 22.70 0.81 o 7 8 1 0.55 0.00 0.55 o 8 8 1 10.02 11.33 1.08 o 9 8 1 0.17 0.60 0.70 o 10 8 1 3.46 2.16 1.02 o -10 9 1 0.06 0.00 0.90 o -9 9 1 2.89 5.05 0.82 o -8 9 1 7.07 6.34 1.08 o -7 9 1 35.12 37.98 1.28 o -6 9 1 11.89 11.41 0.71 o -5 9 1 94.28 103.92 1.57 o -4 9 1 36.07 41.06 0.79 o -3 9 1 125.72 119.07 1.45 o -2 9 1 11.24 8.22 0.45 o -1 9 1 3.35 3.62 0.31 o 0 9 1 0.22 0.00 0.29 o 1 9 1 2.12 1.73 0.32 o 2 9 1 40.45 47.60 0.93 o 3 9 1 81.59 77.19 1.35 o 4 9 1 0.60 0.98 0.35 o 5 9 1 1.83 0.80 0.49 o 6 9 1 142.45 134.75 2.64 o 7 9 1 11.46 10.29 1.26 o 8 9 1 0.07 1.54 0.73 o 9 9 1 2.57 3.96 0.84 o -9 10 1 5.24 4.96 0.92 o -8 10 1 2.42 2.04 0.75 o -7 10 1 0.02 0.00 0.63 o -6 10 1 21.38 17.55 0.93 o -5 10 1 2.71 2.36 0.48 o -4 10 1 12.68 14.50 0.62 o -3 10 1 200.82 197.28 2.66 o -2 10 1 122.19 112.32 1.76 o -1 10 1 117.50 120.40 1.74 o 0 10 1 74.25 68.73 1.20 o 1 10 1 1.50 0.00 0.35 o 2 10 1 1.79 2.18 0.45 o 3 10 1 36.19 33.51 1.03 o 4 10 1 31.07 28.98 1.11 o 5 10 1 1.53 0.72 0.60 o 6 10 1 2.31 0.83 0.62 o 7 10 1 0.01 0.19 0.70 o 8 10 1 1.74 1.94 0.78 o 9 10 1 0.20 1.78 1.22 o -8 11 1 8.42 6.84 0.91 o -7 11 1 10.26 8.68 0.94 o -6 11 1 35.93 35.24 1.56 o -5 11 1 2.51 2.76 0.76 o -4 11 1 5.47 4.97 0.60 o -3 11 1 50.54 52.98 1.22 o -2 11 1 88.28 72.99 1.59 o -1 11 1 46.04 44.23 1.26 o 0 11 1 350.91 343.51 5.13 o 1 11 1 74.31 75.09 1.82 o 2 11 1 68.59 63.27 1.63 o 3 11 1 21.42 17.39 1.05 o 4 11 1 15.92 14.89 1.01 o 5 11 1 0.63 0.00 0.66 o 6 11 1 7.22 4.47 1.33 o 7 11 1 11.39 11.91 1.03 o 8 11 1 11.17 10.83 1.06 o -7 12 1 13.48 16.81 1.19 o -6 12 1 2.41 0.72 0.78 o -5 12 1 33.76 32.61 2.36 o -4 12 1 38.41 42.31 1.38 o -3 12 1 2.83 3.62 0.70 o -2 12 1 37.46 43.92 1.61 o -1 12 1 27.01 30.64 1.38 o 0 12 1 7.80 6.17 0.88 o 1 12 1 154.53 161.74 3.49 o 2 12 1 33.35 33.35 3.34 o 3 12 1 11.50 10.72 0.97 o 4 12 1 6.18 6.80 1.17 o 5 12 1 2.79 1.92 0.85 o 6 12 1 2.57 4.18 0.88 o 7 12 1 3.20 3.51 0.90 o -5 13 1 31.50 32.36 2.60 o -4 13 1 0.64 1.17 0.78 o -3 13 1 43.79 46.00 1.51 o -2 13 1 0.00 0.00 0.73 o -1 13 1 22.32 20.40 1.23 o 0 13 1 7.14 7.22 1.07 o 1 13 1 5.39 6.04 0.90 o 2 13 1 3.94 4.19 0.87 o 3 13 1 3.82 4.53 0.88 o 4 13 1 18.17 17.86 1.20 o 5 13 1 0.34 0.74 0.79 o -3 14 1 0.04 1.18 0.87 o -2 14 1 15.66 15.66 1.21 o -1 14 1 60.70 64.52 2.13 o 0 14 1 12.02 10.35 1.29 o 1 14 1 7.98 6.65 1.00 o 2 14 1 8.67 7.72 1.00 o 3 14 1 0.55 0.06 0.84 o -12 0 2 25.59 31.52 2.08 o -11 0 2 65.91 64.96 2.10 o -10 0 2 102.03 90.98 2.10 o -9 0 2 1.18 0.98 0.49 o -8 0 2 25.03 27.73 0.88 o -7 0 2 18.73 20.95 0.70 o -6 0 2 210.23 198.55 2.83 o -5 0 2 311.53 281.09 3.52 o -4 0 2 16.71 14.95 0.60 o -3 0 2 8.30 13.15 0.30 o -2 0 2 229.42 219.51 2.72 o -1 0 2 2.78 6.48 0.36 o 0 0 2 2906.10 2455.00 40.97 o 1 0 2 2231.56 2096.79 32.16 o 2 0 2 2414.89 2393.90 24.10 o 3 0 2 2341.55 2311.10 30.09 o 4 0 2 265.02 329.38 4.47 o 5 0 2 110.18 118.52 1.94 o 6 0 2 17.89 13.64 0.66 o 7 0 2 319.14 309.49 5.50 o 8 0 2 3.54 1.52 0.80 o 9 0 2 201.12 212.28 4.76 o 10 0 2 47.12 54.76 1.94 o 11 0 2 39.63 49.27 5.28 o 12 0 2 76.72 76.74 3.14 o -12 1 2 0.10 0.00 0.47 o -11 1 2 0.42 1.06 0.48 o -10 1 2 7.05 6.53 0.48 o -9 1 2 1.33 0.51 0.34 o -8 1 2 25.42 22.61 0.49 o -7 1 2 30.19 29.55 0.51 o -6 1 2 7.37 7.46 0.26 o -5 1 2 437.44 483.08 4.57 o -4 1 2 576.30 577.28 4.97 o -3 1 2 491.03 550.86 3.98 o -2 1 2 2396.95 2372.11 21.62 o -1 1 2 1183.14 1200.04 12.10 o 0 1 2 484.31 407.28 3.34 o 1 1 2 1676.88 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