#------------------------------------------------------------------------------ #$Date: 2022-09-02 04:49:51 +0300 (Fri, 02 Sep 2022) $ #$Revision: 277573 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/90/2109028.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_2109028 _cell_angle_alpha 90.000 _cell_angle_beta 100.444 _cell_angle_gamma 90.000 _cell_length_a 9.7823 _cell_length_b 8.4929 _cell_length_c 7.4124 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7559 _cod_data_source_file xk50960.10sup3.hkl _cod_data_source_block 0.10 _shelx_title ' GPI_0 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.26 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' 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 2 0 0 2643.11 2696.77 50.86 o 4 0 0 1723.67 1675.32 36.58 o 6 0 0 3345.08 3262.97 66.16 o 8 0 0 1.55 -0.17 6.44 o 10 0 0 236.81 273.17 37.81 o 12 0 0 18.30 13.04 20.42 o 1 1 0 134.99 137.26 3.51 o 2 1 0 32.41 36.81 2.61 o 3 1 0 7216.45 6356.37 58.25 o 4 1 0 461.96 552.53 19.51 o 5 1 0 206.95 195.46 10.69 o 6 1 0 286.01 281.81 14.48 o 7 1 0 11.57 18.94 4.07 o 8 1 0 16.22 20.93 5.92 o 9 1 0 97.88 104.25 12.85 o 10 1 0 50.35 82.47 14.53 o 11 1 0 0.58 5.67 9.12 o 12 1 0 11.02 15.56 12.24 o 0 2 0 1600.86 1475.18 19.84 o 1 2 0 140.82 142.78 5.37 o 2 2 0 745.20 618.82 11.78 o 3 2 0 101.76 116.81 5.21 o 4 2 0 464.46 426.57 11.18 o 5 2 0 90.90 84.49 5.82 o 6 2 0 361.69 389.94 14.99 o 7 2 0 57.50 64.69 6.65 o 8 2 0 445.95 478.35 26.54 o 9 2 0 74.96 69.27 11.09 o 10 2 0 140.40 152.24 16.24 o 11 2 0 56.00 70.51 13.66 o 12 2 0 0.19 -9.88 12.63 o 1 3 0 431.50 349.43 8.65 o 2 3 0 928.01 871.85 15.10 o 3 3 0 2342.88 2118.48 31.97 o 4 3 0 686.99 710.23 13.52 o 5 3 0 357.98 404.81 11.77 o 6 3 0 78.48 67.08 6.49 o 7 3 0 548.77 600.33 25.21 o 8 3 0 111.37 112.76 11.38 o 9 3 0 194.61 192.67 19.26 o 10 3 0 12.07 24.65 9.72 o 11 3 0 169.52 148.79 20.09 o 12 3 0 0.23 35.16 19.55 o 0 4 0 1146.05 1142.50 24.37 o 2 4 0 981.01 972.96 20.51 o 3 4 0 173.48 167.62 7.74 o 4 4 0 377.03 373.47 11.64 o 5 4 0 838.06 898.99 22.70 o 6 4 0 45.01 41.08 6.76 o 7 4 0 178.23 191.05 15.05 o 8 4 0 4.05 15.83 6.53 o 9 4 0 10.97 18.57 9.69 o 10 4 0 1.52 -11.99 12.23 o 11 4 0 27.47 14.68 10.97 o 1 5 0 94.50 86.03 5.30 o 2 5 0 0.99 3.51 2.39 o 3 5 0 1101.25 968.22 22.48 o 4 5 0 7.58 5.70 2.79 o 5 5 0 477.90 532.93 22.54 o 6 5 0 18.70 11.99 5.98 o 7 5 0 468.80 481.09 27.64 o 8 5 0 11.39 33.19 41.14 o 9 5 0 73.00 83.97 16.84 o 10 5 0 21.49 37.71 14.71 o 11 5 0 108.30 138.68 58.34 o 0 6 0 442.33 472.13 37.17 o 1 6 0 84.27 86.33 6.03 o 2 6 0 620.22 643.48 24.77 o 3 6 0 25.11 14.48 3.66 o 4 6 0 693.26 738.39 25.61 o 5 6 0 47.07 51.41 10.32 o 6 6 0 247.82 231.45 18.87 o 7 6 0 6.38 -3.09 6.28 o 8 6 0 315.64 307.66 23.30 o 9 6 0 0.01 5.42 13.31 o 10 6 0 97.23 89.88 22.44 o 1 7 0 30.85 29.08 6.16 o 2 7 0 188.43 201.03 13.39 o 3 7 0 1042.56 982.24 29.13 o 4 7 0 0.01 5.30 7.38 o 5 7 0 40.73 39.50 8.48 o 6 7 0 29.23 33.52 9.63 o 7 7 0 0.00 6.03 10.74 o 8 7 0 35.00 39.87 10.98 o 9 7 0 7.45 0.29 12.25 o 0 8 0 1812.86 1816.57 67.91 o 1 8 0 0.11 -1.81 6.71 o 2 8 0 0.84 2.31 5.38 o 3 8 0 83.64 62.75 10.00 o 4 8 0 95.94 114.41 13.79 o 5 8 0 19.62 16.81 9.90 o 6 8 0 454.92 466.56 32.48 o 7 8 0 6.69 4.16 11.71 o 8 8 0 0.07 -11.63 11.63 o 1 9 0 29.53 16.53 8.24 o 2 9 0 31.52 18.06 10.30 o 3 9 0 187.22 188.23 18.24 o 4 9 0 35.39 48.02 11.67 o 5 9 0 1.02 1.44 15.57 o 6 9 0 13.25 26.06 14.43 o 7 9 0 48.67 19.25 20.56 o 0 10 0 110.41 86.84 21.53 o 1 10 0 7.29 20.41 11.23 o 2 10 0 1.90 6.73 9.97 o 3 10 0 0.14 -10.10 10.56 o 4 10 0 5.25 7.35 15.05 o 5 10 0 0.12 -22.23 25.05 o 1 11 0 155.14 177.30 36.45 o 2 11 0 23.59 -3.43 32.31 o -12 0 1 36.27 30.30 20.62 o -10 0 1 14.14 13.02 11.72 o -8 0 1 29.15 23.19 5.64 o -6 0 1 289.02 290.82 19.81 o -4 0 1 1850.27 2137.48 42.30 o -2 0 1 1447.05 1821.71 74.40 o 4 0 1 198.43 140.68 18.35 o 6 0 1 5.61 -2.15 8.49 o 8 0 1 2.18 4.72 7.73 o 10 0 1 68.76 36.61 14.44 o -12 1 1 121.76 159.13 23.19 o -11 1 1 43.07 69.81 13.40 o -10 1 1 1.75 -2.54 7.78 o -9 1 1 8.10 11.39 6.30 o -8 1 1 565.00 589.03 21.29 o -7 1 1 32.07 28.24 4.49 o -6 1 1 446.00 527.50 16.91 o -5 1 1 124.04 123.55 5.78 o -4 1 1 3382.02 3359.41 82.07 o -3 1 1 48.20 47.59 3.75 o -2 1 1 11938.83 12461.63 424.75 o 3 1 1 26.12 12.80 6.75 o 4 1 1 2038.36 1919.72 56.87 o 5 1 1 20.01 22.47 5.74 o 6 1 1 11.46 9.65 6.35 o 7 1 1 289.14 330.37 22.04 o 8 1 1 497.66 455.28 32.26 o 9 1 1 77.27 66.98 14.57 o -12 2 1 7.25 19.43 13.10 o -11 2 1 133.89 153.03 19.02 o -10 2 1 3.10 1.19 6.27 o -9 2 1 59.47 54.82 9.10 o -8 2 1 42.57 38.84 6.47 o -7 2 1 4.04 -1.41 4.17 o -6 2 1 393.29 399.90 15.11 o -5 2 1 1519.85 1694.75 60.95 o -4 2 1 31.64 32.39 3.17 o -3 2 1 186.75 237.67 9.61 o -2 2 1 86.71 89.13 5.49 o -1 2 1 2657.54 2814.48 142.36 o 0 2 1 3.58 6.83 3.62 o 1 2 1 3617.31 4272.50 100.94 o 2 2 1 163.90 223.48 23.82 o 3 2 1 915.76 1045.00 39.73 o 4 2 1 345.80 329.69 20.82 o 5 2 1 792.04 818.92 35.87 o 6 2 1 46.53 37.33 6.19 o 7 2 1 297.71 287.48 21.57 o 8 2 1 6.60 -5.84 6.52 o 10 2 1 10.50 12.31 12.21 o -12 3 1 68.87 45.63 17.74 o -11 3 1 95.64 82.73 15.64 o -10 3 1 132.11 124.69 19.52 o -9 3 1 166.31 181.61 17.03 o -8 3 1 0.67 1.52 4.35 o -7 3 1 15.62 20.64 8.16 o -6 3 1 232.83 244.44 12.10 o -5 3 1 11.26 8.24 2.64 o -4 3 1 217.31 175.62 10.11 o -3 3 1 227.90 214.99 9.78 o -2 3 1 2673.45 2851.24 43.52 o -1 3 1 384.62 365.86 12.63 o 0 3 1 6.00 10.81 2.78 o 1 3 1 2173.82 2584.65 63.53 o 2 3 1 441.40 507.39 20.36 o 3 3 1 671.82 679.39 38.73 o 4 3 1 8.42 7.31 3.25 o 5 3 1 230.62 217.66 14.56 o 6 3 1 439.51 513.13 27.08 o 7 3 1 343.91 454.84 27.09 o 8 3 1 36.43 39.54 9.44 o 9 3 1 139.08 80.19 15.34 o 10 3 1 0.05 10.38 8.40 o -12 4 1 3.90 -30.55 34.83 o -11 4 1 85.75 104.98 21.31 o -10 4 1 9.85 16.93 14.37 o -9 4 1 619.77 670.51 36.87 o -8 4 1 118.15 138.00 13.43 o -7 4 1 642.60 689.83 27.79 o -6 4 1 287.87 269.91 15.36 o -5 4 1 9.82 15.47 3.60 o -4 4 1 410.22 384.00 15.45 o -3 4 1 71.23 59.65 4.03 o -2 4 1 263.65 242.35 9.02 o -1 4 1 2459.92 2391.93 72.23 o 0 4 1 79.97 92.36 9.68 o 1 4 1 1.15 5.06 3.74 o 2 4 1 0.15 2.92 2.58 o 3 4 1 881.17 867.57 32.72 o 4 4 1 39.17 31.41 4.34 o 5 4 1 1821.73 1895.95 75.75 o 6 4 1 46.83 51.62 7.22 o 7 4 1 207.64 197.51 24.34 o 8 4 1 0.18 4.83 6.68 o 9 4 1 471.16 315.13 65.56 o 10 4 1 4.63 7.85 17.93 o -11 5 1 41.60 36.84 25.64 o -10 5 1 73.60 73.57 17.51 o -9 5 1 63.58 34.52 17.57 o -8 5 1 8.18 9.78 6.59 o -7 5 1 32.24 29.71 8.15 o -6 5 1 155.28 180.10 16.07 o -5 5 1 102.10 106.12 9.08 o -4 5 1 393.52 396.16 15.59 o -3 5 1 402.57 367.79 13.60 o -2 5 1 8.62 5.48 2.69 o -1 5 1 13.58 16.34 2.98 o 0 5 1 1331.98 1447.07 51.16 o 1 5 1 347.89 388.93 16.31 o 2 5 1 899.37 887.24 26.12 o 3 5 1 46.40 44.83 6.98 o 4 5 1 120.31 121.92 9.62 o 5 5 1 22.49 24.59 4.80 o 6 5 1 591.38 599.91 56.70 o 7 5 1 52.44 60.49 11.51 o 8 5 1 47.44 23.29 9.86 o 9 5 1 25.28 11.25 19.06 o -10 6 1 2.44 9.42 11.11 o -9 6 1 139.78 126.31 17.88 o -8 6 1 6.32 1.20 7.82 o -7 6 1 81.71 74.11 13.53 o -6 6 1 9.73 9.71 6.12 o -5 6 1 906.16 845.12 28.91 o -4 6 1 13.18 10.15 3.74 o -3 6 1 176.44 160.04 10.05 o -2 6 1 98.71 96.00 7.99 o -1 6 1 1680.35 1572.21 30.10 o 0 6 1 72.40 65.69 8.33 o 1 6 1 1129.37 1058.29 41.35 o 2 6 1 24.91 26.49 4.77 o 3 6 1 33.46 25.83 4.93 o 4 6 1 118.19 123.89 10.61 o 5 6 1 558.73 532.71 29.39 o 6 6 1 1.02 6.71 7.34 o 7 6 1 48.78 66.13 14.35 o 8 6 1 10.20 14.79 7.61 o 9 6 1 0.43 9.53 15.82 o -10 7 1 21.53 84.46 41.09 o -9 7 1 6.05 1.41 9.84 o -8 7 1 321.54 318.40 24.54 o -7 7 1 77.20 95.91 14.05 o -6 7 1 240.51 240.29 19.55 o -5 7 1 4.71 -4.21 5.64 o -4 7 1 437.74 416.31 20.35 o -3 7 1 82.52 78.10 8.23 o -2 7 1 747.40 721.51 25.61 o -1 7 1 82.91 77.68 7.88 o 0 7 1 50.01 43.80 7.10 o 1 7 1 157.22 150.31 12.15 o 2 7 1 1174.61 1225.20 33.32 o 3 7 1 187.19 163.05 12.58 o 4 7 1 256.20 256.31 16.37 o 5 7 1 91.71 110.59 12.25 o 6 7 1 66.28 60.97 11.70 o 7 7 1 2.25 -1.17 9.00 o 8 7 1 232.53 143.97 92.21 o -9 8 1 4.88 -9.20 24.34 o -8 8 1 56.14 44.32 12.28 o -7 8 1 2.38 15.18 9.81 o -6 8 1 75.54 90.54 15.34 o -5 8 1 16.83 15.28 12.71 o -4 8 1 39.37 40.79 9.75 o -3 8 1 11.34 2.39 8.01 o -2 8 1 10.21 10.77 6.91 o -1 8 1 117.33 121.13 13.89 o 0 8 1 91.60 67.21 10.19 o 1 8 1 48.85 41.34 7.81 o 2 8 1 48.36 34.16 7.20 o 3 8 1 34.76 37.92 7.73 o 4 8 1 62.05 77.76 12.03 o 5 8 1 3.14 1.55 10.20 o 6 8 1 39.98 55.59 10.36 o 7 8 1 0.25 5.02 14.21 o 8 8 1 41.68 20.65 27.58 o -7 9 1 13.84 25.78 19.15 o -6 9 1 42.90 56.24 16.35 o -5 9 1 0.00 16.86 9.83 o -4 9 1 204.29 188.22 21.97 o -3 9 1 5.68 25.56 10.24 o -2 9 1 496.48 479.98 31.62 o -1 9 1 39.45 42.09 10.43 o 0 9 1 7.04 2.03 12.91 o 1 9 1 3.59 -0.10 7.71 o 2 9 1 337.88 354.96 25.64 o 3 9 1 0.74 -8.94 8.94 o 4 9 1 98.32 108.78 16.80 o 5 9 1 0.96 -10.96 13.61 o 6 9 1 2.76 8.90 15.79 o 7 9 1 17.71 25.89 35.14 o -5 10 1 467.57 541.92 137.63 o -4 10 1 3.02 -7.61 14.53 o -3 10 1 69.10 71.08 14.81 o -2 10 1 6.66 8.88 8.79 o -1 10 1 280.29 296.33 31.27 o 0 10 1 25.64 20.01 11.44 o 1 10 1 403.64 438.61 36.64 o 2 10 1 7.04 1.13 15.00 o 3 10 1 0.59 8.64 12.04 o 4 10 1 32.62 95.22 55.66 o -2 11 1 26.59 32.41 41.56 o -1 11 1 15.44 32.92 29.40 o 0 11 1 2.09 14.31 25.23 o 1 11 1 4.87 10.98 18.15 o 2 11 1 70.60 39.82 22.98 o -12 0 2 18.84 8.71 12.58 o -10 0 2 907.41 996.69 56.24 o -8 0 2 14.36 12.15 5.69 o -6 0 2 912.71 937.71 45.77 o -4 0 2 5816.03 6390.26 190.96 o -12 1 2 32.50 45.64 14.84 o -11 1 2 7.93 12.78 9.84 o -10 1 2 31.18 35.28 8.79 o -9 1 2 7.16 4.78 5.29 o -8 1 2 78.92 74.99 8.67 o -7 1 2 570.53 618.42 28.27 o -6 1 2 46.55 42.26 4.17 o -5 1 2 182.64 135.62 25.66 o -4 1 2 273.04 256.04 20.02 o -12 2 2 39.89 63.24 18.63 o -11 2 2 19.70 26.73 9.80 o -10 2 2 204.35 212.63 18.90 o -9 2 2 53.90 51.61 7.51 o -8 2 2 165.47 164.14 13.11 o -7 2 2 152.85 149.20 9.83 o -6 2 2 157.91 149.82 11.46 o -5 2 2 2.27 2.32 2.14 o -4 2 2 18.07 19.49 6.04 o -12 3 2 27.01 62.36 30.56 o -11 3 2 47.01 53.97 14.37 o -10 3 2 73.69 63.07 12.35 o -9 3 2 91.33 86.55 12.73 o -8 3 2 80.30 69.30 9.34 o -7 3 2 269.05 269.05 17.23 o -6 3 2 85.36 84.44 8.16 o -5 3 2 24.32 22.71 3.62 o -4 3 2 163.35 162.56 11.20 o -3 3 2 83.09 42.16 15.87 o -12 4 2 3.04 42.28 32.27 o -11 4 2 28.97 43.03 15.29 o -10 4 2 6.26 17.72 10.09 o -9 4 2 234.47 237.53 21.01 o -8 4 2 6.32 13.84 6.62 o -7 4 2 413.84 396.82 20.04 o -6 4 2 10.78 16.46 5.21 o -5 4 2 22.66 20.76 4.23 o -4 4 2 82.55 88.51 8.28 o -3 4 2 203.95 187.08 17.89 o -2 4 2 0.18 -1.26 5.60 o -1 4 2 42.75 38.18 21.36 o -11 5 2 79.35 65.68 30.04 o -10 5 2 0.15 0.96 9.42 o -9 5 2 166.94 142.40 19.76 o -8 5 2 2.90 -3.73 6.17 o -7 5 2 363.79 318.99 19.30 o -6 5 2 8.72 7.77 5.37 o -5 5 2 575.28 609.38 22.54 o -4 5 2 48.99 58.16 7.56 o -3 5 2 1011.86 1037.02 37.31 o -2 5 2 30.51 34.13 7.80 o -1 5 2 56.64 67.22 12.59 o 0 5 2 139.25 46.12 33.45 o 2 5 2 25.70 -17.38 22.88 o -10 6 2 70.44 70.81 16.53 o -9 6 2 0.51 1.61 7.44 o -8 6 2 141.64 120.20 15.02 o -7 6 2 32.74 30.85 9.93 o -6 6 2 204.39 187.19 15.11 o -5 6 2 41.69 37.43 5.82 o -4 6 2 0.15 2.27 5.03 o -3 6 2 4.10 1.09 5.74 o -2 6 2 737.65 773.81 42.77 o -1 6 2 230.42 233.14 22.28 o 0 6 2 797.85 987.29 45.29 o 1 6 2 144.26 187.63 38.13 o 2 6 2 72.78 11.84 38.64 o 3 6 2 20.74 -3.80 12.80 o -10 7 2 30.79 -3.94 31.76 o -9 7 2 0.71 6.15 10.37 o -8 7 2 0.10 3.05 8.49 o -7 7 2 642.91 697.34 35.87 o -6 7 2 41.45 55.38 10.54 o -5 7 2 195.64 224.70 18.97 o -4 7 2 21.40 26.18 7.21 o -3 7 2 776.20 780.73 36.37 o -2 7 2 3.27 -1.18 6.42 o -1 7 2 784.05 855.12 41.70 o 0 7 2 3.14 -6.24 10.18 o 1 7 2 78.30 100.25 16.47 o 2 7 2 12.98 11.98 19.19 o -8 8 2 34.88 50.23 17.22 o -7 8 2 0.00 4.58 10.45 o -6 8 2 321.07 338.30 29.29 o -5 8 2 12.99 8.95 11.30 o -4 8 2 913.23 1018.10 45.78 o -3 8 2 12.12 18.54 9.25 o -2 8 2 181.63 214.82 25.18 o -1 8 2 164.69 213.23 23.74 o 0 8 2 877.30 1128.34 50.73 o 1 8 2 30.54 31.16 13.21 o 2 8 2 79.59 54.32 18.81 o 3 8 2 6.59 10.72 16.07 o -7 9 2 116.60 130.39 61.14 o -6 9 2 4.91 13.45 13.79 o -5 9 2 0.87 2.47 12.70 o -4 9 2 126.63 160.39 26.75 o -3 9 2 98.88 88.98 30.08 o -2 9 2 35.61 43.35 12.93 o -1 9 2 135.24 191.39 27.90 o 0 9 2 7.76 18.29 17.33 o 1 9 2 3.94 -11.06 19.83 o 2 9 2 0.01 18.06 21.78 o -5 10 2 3.24 -50.13 50.13 o -3 10 2 6.05 7.82 21.70 o -2 10 2 138.37 177.47 30.74 o -1 10 2 13.84 34.03 18.87 o 1 10 2 55.05 49.79 50.15 o -12 0 3 1.00 3.09 16.26 o -10 0 3 0.29 -7.85 26.51 o -8 0 3 138.93 156.16 48.74 o -12 1 3 143.43 89.13 33.09 o -11 1 3 9.18 21.76 14.78 o -10 1 3 0.26 10.90 13.05 o -9 1 3 5.98 4.62 13.38 o -8 1 3 1424.43 1240.78 164.34 o -7 1 3 48.12 25.82 12.25 o -12 2 3 7.79 31.97 23.02 o -11 2 3 163.46 196.84 32.91 o -10 2 3 69.39 63.31 19.31 o -9 2 3 436.67 457.20 42.33 o -8 2 3 124.41 113.35 18.92 o -7 2 3 8.05 16.30 9.83 o -11 3 3 174.65 180.36 31.87 o -10 3 3 16.54 49.41 21.82 o -9 3 3 70.99 94.89 20.59 o -8 3 3 29.22 29.89 9.89 o -7 3 3 207.81 200.69 32.36 o -11 4 3 389.40 445.37 49.71 o -10 4 3 7.23 35.47 14.03 o -9 4 3 22.38 20.16 10.00 o -8 4 3 25.90 31.73 9.13 o -7 4 3 113.11 109.50 14.74 o -6 4 3 18.55 0.02 42.35 o -10 5 3 46.78 30.33 21.61 o -9 5 3 3.06 17.38 11.40 o -8 5 3 64.31 44.10 16.50 o -7 5 3 0.00 8.79 9.52 o -6 5 3 2.09 51.23 24.77 o -5 5 3 71.71 -55.56 55.56 o -10 6 3 27.78 43.58 28.96 o -9 6 3 218.24 176.93 30.87 o -8 6 3 59.46 64.31 15.21 o -7 6 3 25.16 16.84 13.87 o -6 6 3 5.83 -8.99 20.88 o -9 7 3 34.56 33.94 57.95 o -8 7 3 337.99 205.87 55.89 o -7 7 3 58.39 6.60 36.44 o -5 7 3 20.21 7.74 22.53 o -8 8 3 53.54 48.19 54.86 o -7 8 3 0.46 -97.96 138.53 o -6 8 3 1.01 -72.94 82.67 o -5 8 3 70.07 26.99 57.59 o