#------------------------------------------------------------------------------ #$Date: 2022-09-02 04:49:51 +0300 (Fri, 02 Sep 2022) $ #$Revision: 277573 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/90/2109030.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_2109030 _cell_angle_alpha 90.000 _cell_angle_beta 100.434 _cell_angle_gamma 90.000 _cell_length_a 9.6758 _cell_length_b 8.4905 _cell_length_c 7.3055 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7528 _cod_data_source_file xk50960.51sup5.hkl _cod_data_source_block 0.51 _shelx_title ' GPI_0 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.13 _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 2554.33 2569.48 45.73 o 4 0 0 1788.46 1803.05 38.04 o 6 0 0 3021.55 3322.53 94.01 o 8 0 0 0.05 -2.62 7.94 o 10 0 0 208.04 188.69 30.26 o 12 0 0 4.64 5.08 26.53 o 1 1 0 136.97 131.17 3.09 o 2 1 0 53.84 56.18 3.67 o 3 1 0 6998.22 6174.31 58.56 o 4 1 0 357.51 434.31 17.42 o 5 1 0 202.61 174.13 13.46 o 6 1 0 189.41 227.24 13.11 o 7 1 0 17.64 19.58 3.75 o 8 1 0 36.35 43.28 7.50 o 9 1 0 65.49 89.47 12.93 o 10 1 0 90.89 110.13 18.30 o 11 1 0 1.66 12.99 8.87 o 12 1 0 17.42 11.86 11.15 o 0 2 0 1592.21 1661.50 22.36 o 1 2 0 128.66 125.23 5.40 o 2 2 0 750.99 638.61 11.08 o 3 2 0 55.92 59.66 3.88 o 4 2 0 408.52 403.65 9.83 o 5 2 0 123.05 118.42 8.88 o 6 2 0 374.17 389.14 21.82 o 7 2 0 83.39 88.02 11.60 o 8 2 0 423.06 418.47 29.92 o 9 2 0 91.37 87.16 15.52 o 10 2 0 104.09 102.04 17.54 o 11 2 0 56.38 60.92 17.70 o 12 2 0 1.04 5.00 14.77 o 1 3 0 390.02 331.12 10.19 o 2 3 0 847.22 824.55 17.63 o 3 3 0 2352.56 2061.88 27.63 o 4 3 0 659.48 675.43 14.60 o 5 3 0 362.20 387.26 11.59 o 6 3 0 62.07 71.15 8.33 o 7 3 0 466.29 566.88 29.40 o 8 3 0 113.10 117.81 15.85 o 9 3 0 162.55 152.07 19.28 o 10 3 0 15.74 8.63 11.65 o 11 3 0 148.50 101.40 26.82 o 12 3 0 0.00 -0.72 15.61 o 0 4 0 1068.28 1070.44 23.55 o 2 4 0 851.27 602.12 97.90 o 3 4 0 204.21 188.65 10.02 o 4 4 0 308.97 260.62 22.70 o 5 4 0 932.71 931.03 20.35 o 6 4 0 48.16 38.93 7.46 o 7 4 0 240.50 236.38 19.94 o 8 4 0 3.50 -4.72 4.72 o 9 4 0 14.23 2.50 8.74 o 10 4 0 2.30 1.31 12.19 o 11 4 0 33.59 24.90 9.52 o 1 5 0 98.82 68.00 7.83 o 2 5 0 4.37 5.81 1.70 o 3 5 0 1003.33 919.15 25.47 o 4 5 0 1.28 1.16 2.35 o 5 5 0 461.74 480.02 22.19 o 6 5 0 8.35 4.80 2.92 o 7 5 0 434.08 443.61 31.16 o 8 5 0 2.43 12.80 8.89 o 9 5 0 49.15 45.90 6.02 o 10 5 0 8.82 25.59 12.65 o 11 5 0 96.44 120.97 51.93 o 0 6 0 417.42 393.04 24.39 o 1 6 0 86.12 83.61 6.72 o 2 6 0 564.50 593.57 20.36 o 3 6 0 17.32 10.01 3.28 o 4 6 0 611.46 651.87 27.65 o 5 6 0 48.28 35.49 6.33 o 6 6 0 177.08 212.61 20.79 o 7 6 0 9.80 11.25 6.16 o 8 6 0 270.44 296.53 27.64 o 9 6 0 1.03 -1.18 3.98 o 10 6 0 70.83 74.64 20.97 o 1 7 0 34.71 26.05 4.13 o 2 7 0 186.87 192.57 13.96 o 3 7 0 993.65 989.48 33.62 o 4 7 0 0.77 5.04 4.31 o 5 7 0 40.63 37.27 9.42 o 6 7 0 37.59 34.29 11.68 o 7 7 0 0.02 -7.79 9.95 o 8 7 0 37.56 51.43 9.21 o 9 7 0 8.06 6.25 8.70 o 0 8 0 1735.39 1706.79 75.16 o 1 8 0 1.54 2.19 4.23 o 2 8 0 0.45 0.21 5.13 o 3 8 0 79.70 82.38 10.17 o 4 8 0 86.12 87.26 14.84 o 5 8 0 18.83 12.54 11.24 o 6 8 0 376.13 417.09 33.56 o 7 8 0 6.65 -2.18 9.95 o 8 8 0 1.29 12.13 11.76 o 1 9 0 14.31 20.58 7.77 o 2 9 0 27.29 26.70 10.09 o 3 9 0 156.40 177.60 19.44 o 4 9 0 33.75 37.01 11.49 o 5 9 0 6.89 25.53 6.04 o 6 9 0 11.35 21.60 10.56 o 7 9 0 41.09 14.86 18.52 o 0 10 0 99.99 123.14 30.84 o 1 10 0 7.43 -7.83 7.83 o 2 10 0 7.30 11.75 8.62 o 3 10 0 0.00 -7.86 8.80 o 4 10 0 5.94 12.36 15.22 o 5 10 0 0.25 -7.22 28.98 o 1 11 0 105.97 178.89 40.79 o -12 0 1 45.50 35.86 26.49 o -10 0 1 13.66 -3.15 18.48 o -8 0 1 4.97 6.37 5.98 o -6 0 1 263.77 250.66 14.15 o -4 0 1 1756.55 2060.33 28.53 o -2 0 1 1244.16 1416.54 74.60 o 6 0 1 19.72 20.15 2.27 o 8 0 1 16.21 47.91 17.63 o -12 1 1 111.54 133.47 25.38 o -11 1 1 51.75 45.97 10.57 o -10 1 1 5.02 8.77 6.63 o -9 1 1 4.88 1.52 4.72 o -8 1 1 528.44 518.85 26.45 o -7 1 1 35.42 26.95 4.03 o -6 1 1 452.46 507.35 16.21 o -5 1 1 82.47 75.18 5.37 o -4 1 1 3368.83 3224.99 39.11 o -3 1 1 35.10 50.05 3.60 o -2 1 1 11475.86 11408.16 102.80 o 3 1 1 18.09 5.67 6.75 o 4 1 1 1667.75 1564.70 57.99 o 5 1 1 28.05 28.00 8.15 o 6 1 1 1.13 2.46 4.06 o 7 1 1 288.94 292.38 22.83 o 8 1 1 373.45 323.34 43.45 o 9 1 1 72.37 30.36 21.57 o -12 2 1 14.58 14.51 13.13 o -11 2 1 105.89 103.30 19.50 o -10 2 1 6.76 -7.86 7.86 o -9 2 1 66.09 62.89 11.53 o -8 2 1 55.97 56.06 8.59 o -7 2 1 1.97 0.54 4.67 o -6 2 1 424.12 377.32 16.19 o -5 2 1 1574.69 1585.67 30.22 o -4 2 1 23.42 27.21 3.44 o -3 2 1 181.45 188.91 7.44 o -2 2 1 89.12 81.77 5.82 o -1 2 1 2569.49 2759.62 90.77 o 0 2 1 10.09 8.98 4.00 o 1 2 1 3078.67 3343.64 130.94 o 2 2 1 153.20 99.10 91.44 o 3 2 1 1050.97 999.38 44.42 o 4 2 1 365.06 320.72 22.59 o 5 2 1 652.56 677.18 31.31 o 6 2 1 78.67 69.62 11.46 o 7 2 1 206.07 223.80 21.08 o 8 2 1 3.81 -3.87 3.87 o 9 2 1 20.99 14.86 7.35 o -12 3 1 57.10 16.70 57.07 o -11 3 1 112.66 104.66 18.76 o -10 3 1 123.98 125.71 21.10 o -9 3 1 189.47 186.77 19.24 o -8 3 1 0.11 1.65 3.26 o -7 3 1 23.19 30.42 7.16 o -6 3 1 185.98 168.97 11.36 o -5 3 1 18.72 18.31 3.37 o -4 3 1 212.85 193.83 10.73 o -3 3 1 238.34 229.00 10.44 o -2 3 1 2550.94 2720.95 51.14 o -1 3 1 353.37 319.93 14.76 o 0 3 1 1.50 3.41 1.70 o 1 3 1 2220.15 2351.62 46.73 o 2 3 1 465.50 455.26 19.26 o 3 3 1 693.29 769.38 28.87 o 4 3 1 2.90 2.54 1.78 o 5 3 1 234.98 250.41 17.08 o 6 3 1 427.62 474.62 26.70 o 7 3 1 353.18 419.28 30.78 o 8 3 1 26.49 20.31 6.73 o -11 4 1 69.19 67.28 17.78 o -10 4 1 10.10 16.80 7.35 o -9 4 1 550.14 571.46 39.17 o -8 4 1 119.48 111.03 13.38 o -7 4 1 613.91 608.29 32.44 o -6 4 1 268.92 290.41 23.55 o -5 4 1 5.76 10.14 2.96 o -4 4 1 417.71 377.18 14.74 o -3 4 1 70.82 59.79 4.58 o -2 4 1 274.16 289.42 12.18 o -1 4 1 2344.45 2396.62 49.44 o 0 4 1 72.70 109.14 12.73 o 1 4 1 5.72 3.12 4.55 o 2 4 1 0.31 -0.71 1.88 o 3 4 1 845.37 818.07 24.98 o 4 4 1 21.52 24.31 4.52 o 5 4 1 1563.50 1773.74 38.63 o 6 4 1 27.21 28.79 7.14 o 7 4 1 179.45 184.75 26.45 o 8 4 1 0.39 3.45 4.61 o -11 5 1 61.69 107.84 48.86 o -10 5 1 60.14 64.00 16.73 o -9 5 1 90.70 92.19 16.51 o -8 5 1 3.34 5.36 5.34 o -7 5 1 53.74 42.79 6.86 o -6 5 1 134.38 145.15 13.69 o -5 5 1 132.73 100.17 16.53 o -4 5 1 365.29 387.46 16.78 o -3 5 1 372.53 366.57 14.35 o -2 5 1 2.78 2.86 2.66 o -1 5 1 13.53 17.92 1.60 o 0 5 1 1195.20 1266.10 23.26 o 1 5 1 374.94 377.93 18.01 o 2 5 1 702.50 791.86 18.79 o 3 5 1 57.40 69.52 6.34 o 4 5 1 78.57 86.53 9.27 o 5 5 1 13.94 12.76 5.74 o 6 5 1 470.19 396.57 69.50 o 7 5 1 69.69 57.30 12.84 o 8 5 1 19.28 8.32 10.66 o 9 5 1 35.51 24.70 17.45 o -10 6 1 4.69 -4.10 8.54 o -9 6 1 129.83 107.49 17.47 o -8 6 1 13.92 7.56 6.74 o -7 6 1 66.39 68.58 11.49 o -6 6 1 11.43 14.85 5.47 o -5 6 1 811.00 765.42 34.25 o -4 6 1 11.25 12.40 3.91 o -3 6 1 149.94 166.03 12.30 o -2 6 1 121.60 125.54 9.37 o -1 6 1 1628.11 1583.04 36.33 o 0 6 1 67.79 69.01 8.02 o 1 6 1 1063.74 1139.14 30.46 o 2 6 1 21.91 21.08 4.55 o 3 6 1 23.30 20.25 6.62 o 4 6 1 141.77 173.75 15.49 o 5 6 1 574.53 585.69 35.44 o 6 6 1 0.07 6.88 6.29 o 7 6 1 40.89 37.92 19.26 o 8 6 1 3.51 25.10 23.89 o 9 6 1 0.68 6.22 65.09 o -9 7 1 7.57 3.40 10.12 o -8 7 1 234.01 225.34 23.21 o -7 7 1 56.91 44.98 8.87 o -6 7 1 202.15 203.91 21.63 o -5 7 1 0.53 -3.71 6.19 o -4 7 1 374.72 334.44 20.08 o -3 7 1 78.70 67.05 8.71 o -2 7 1 657.65 674.89 30.77 o -1 7 1 81.90 86.23 9.29 o 0 7 1 37.51 47.57 7.34 o 1 7 1 152.47 149.31 14.64 o 2 7 1 1134.80 1122.01 36.72 o 3 7 1 141.77 124.59 20.25 o 4 7 1 183.90 234.35 18.97 o 5 7 1 70.14 106.31 15.69 o 6 7 1 43.50 57.44 13.63 o 7 7 1 0.41 8.45 4.40 o -9 8 1 6.44 6.01 16.10 o -8 8 1 74.86 96.68 20.01 o -7 8 1 0.03 6.03 7.75 o -6 8 1 74.77 97.20 16.22 o -4 8 1 43.76 49.59 10.75 o -3 8 1 18.54 13.67 6.29 o -2 8 1 11.52 8.32 4.25 o -1 8 1 114.10 133.54 14.73 o 0 8 1 79.89 62.21 9.28 o 1 8 1 59.40 57.69 9.90 o 2 8 1 47.22 49.53 8.64 o 3 8 1 19.79 27.00 6.81 o 4 8 1 64.90 92.48 15.57 o 5 8 1 2.86 -4.30 7.20 o 6 8 1 41.04 58.82 14.94 o 7 8 1 1.55 10.47 14.02 o -7 9 1 15.04 -13.18 13.18 o -6 9 1 39.08 38.54 9.93 o -5 9 1 0.48 1.40 11.03 o -4 9 1 202.62 220.25 28.14 o -3 9 1 5.43 1.16 5.72 o -2 9 1 461.26 487.82 34.89 o -1 9 1 35.21 31.38 13.34 o 0 9 1 2.63 1.17 6.99 o 1 9 1 9.10 -1.75 6.44 o 2 9 1 304.49 345.54 29.31 o 3 9 1 0.28 4.65 9.86 o 4 9 1 99.24 114.22 21.59 o 5 9 1 1.46 19.06 13.15 o 6 9 1 3.13 3.47 10.50 o 7 9 1 21.15 8.85 13.29 o -5 10 1 380.30 391.42 68.29 o -4 10 1 5.16 4.50 9.83 o -3 10 1 39.50 50.43 15.92 o -2 10 1 10.45 17.45 6.81 o -1 10 1 210.92 220.73 25.90 o 0 10 1 24.75 25.35 10.98 o 1 10 1 311.20 353.22 34.59 o 2 10 1 8.76 18.65 8.44 o 3 10 1 0.42 -15.08 15.08 o 4 10 1 28.21 -35.02 35.02 o 5 10 1 80.40 -35.70 35.70 o -1 11 1 11.39 15.18 15.83 o 0 11 1 9.33 -28.12 28.12 o 1 11 1 2.13 45.88 21.42 o -12 0 2 28.46 30.71 18.07 o -10 0 2 804.57 816.51 56.56 o -8 0 2 12.10 17.25 6.63 o -6 0 2 772.89 805.32 23.30 o -4 0 2 4965.01 6892.68 314.40 o -12 1 2 38.54 61.03 19.47 o -11 1 2 6.05 13.62 6.66 o -10 1 2 51.69 55.49 9.92 o -9 1 2 9.68 8.47 7.40 o -8 1 2 68.62 64.52 9.44 o -7 1 2 520.53 577.13 24.05 o -6 1 2 39.98 41.09 3.77 o -5 1 2 167.86 152.88 10.92 o -4 1 2 240.74 274.34 19.90 o -12 2 2 32.19 30.32 10.69 o -11 2 2 14.44 27.95 13.90 o -10 2 2 156.55 145.82 20.52 o -9 2 2 59.96 53.93 8.35 o -8 2 2 128.54 119.14 14.15 o -7 2 2 195.80 167.37 11.92 o -6 2 2 173.76 172.52 14.70 o -5 2 2 3.78 3.17 2.45 o -4 2 2 14.32 21.52 6.04 o -3 2 2 8.28 2.67 7.99 o -12 3 2 33.42 47.45 22.03 o -11 3 2 31.93 34.02 11.86 o -10 3 2 72.81 62.20 16.27 o -9 3 2 76.07 64.91 11.68 o -8 3 2 82.18 65.27 10.57 o -7 3 2 223.52 204.78 23.09 o -6 3 2 97.46 100.18 10.06 o -5 3 2 20.15 24.28 3.25 o -4 3 2 130.80 132.61 10.49 o -3 3 2 56.58 46.61 7.58 o -11 4 2 34.92 40.35 13.60 o -10 4 2 6.10 5.38 5.54 o -9 4 2 259.79 239.23 27.23 o -8 4 2 10.97 10.00 4.55 o -7 4 2 395.32 397.22 22.06 o -6 4 2 2.84 11.22 4.48 o -5 4 2 23.50 24.86 4.44 o -4 4 2 71.12 68.37 8.13 o -3 4 2 125.86 120.12 18.06 o -2 4 2 1.08 -0.95 3.68 o -1 4 2 47.18 20.84 17.16 o -11 5 2 65.56 43.68 24.56 o -10 5 2 0.24 -1.42 5.38 o -9 5 2 147.04 118.98 19.89 o -8 5 2 1.20 3.22 7.10 o -7 5 2 294.40 286.07 22.82 o -6 5 2 11.44 6.28 4.89 o -5 5 2 578.65 587.96 25.44 o -4 5 2 61.46 80.57 9.65 o -3 5 2 929.41 908.94 42.55 o -2 5 2 33.25 29.86 7.14 o -1 5 2 32.08 46.63 9.02 o -10 6 2 45.88 30.37 20.07 o -9 6 2 4.30 8.70 7.01 o -8 6 2 105.90 97.96 14.96 o -7 6 2 49.73 43.52 9.34 o -6 6 2 153.26 143.72 14.72 o -5 6 2 27.74 25.68 5.46 o -4 6 2 0.53 1.40 3.23 o -3 6 2 7.43 13.42 4.84 o -2 6 2 716.12 669.13 36.58 o -1 6 2 175.18 99.44 37.27 o 0 6 2 634.65 516.55 102.19 o 1 6 2 86.74 17.32 25.11 o 2 6 2 33.72 14.57 9.67 o 3 6 2 2.82 -31.05 31.05 o -9 7 2 3.77 7.47 5.36 o -8 7 2 0.12 5.22 8.61 o -7 7 2 570.31 624.22 38.44 o -6 7 2 49.42 71.84 17.27 o -5 7 2 175.76 227.99 26.27 o -4 7 2 18.85 19.08 6.40 o -3 7 2 697.92 760.56 47.95 o -2 7 2 2.41 8.24 10.40 o -1 7 2 662.10 635.79 94.80 o 0 7 2 3.75 8.23 4.62 o 1 7 2 64.46 78.29 15.01 o 2 7 2 17.81 2.39 7.72 o -9 8 2 23.79 88.64 40.10 o -8 8 2 30.86 28.33 14.17 o -7 8 2 0.04 13.17 15.21 o -6 8 2 279.24 289.62 30.69 o -5 8 2 7.20 4.01 5.12 o -4 8 2 771.92 879.47 50.77 o -3 8 2 10.17 7.80 5.81 o -2 8 2 156.17 124.17 33.52 o -1 8 2 147.40 98.39 33.59 o 0 8 2 718.73 784.31 78.17 o 1 8 2 17.73 13.72 6.39 o 2 8 2 44.76 6.93 12.38 o 3 8 2 4.72 -16.18 19.57 o -7 9 2 103.93 254.59 136.85 o -6 9 2 9.06 9.18 7.54 o -5 9 2 0.06 2.59 14.48 o -4 9 2 135.54 192.75 31.35 o -3 9 2 66.38 45.72 15.44 o -2 9 2 28.31 24.07 14.02 o -1 9 2 82.37 93.59 29.16 o 0 9 2 12.29 16.62 10.77 o 1 9 2 8.14 -1.91 9.31 o 2 9 2 0.14 21.46 16.21 o -4 10 2 22.22 -39.93 39.93 o -3 10 2 3.21 4.66 15.10 o -2 10 2 139.63 182.13 29.96 o -1 10 2 11.51 8.56 5.28 o 0 10 2 90.95 7.18 26.76 o 1 10 2 23.73 -16.24 16.24 o 2 10 2 0.55 -14.35 14.35 o -12 0 3 1.01 -1.24 31.70 o -10 0 3 0.18 29.71 22.84 o -8 0 3 146.92 302.23 112.08 o -12 1 3 106.04 74.03 64.68 o -11 1 3 15.67 19.83 11.73 o -10 1 3 0.02 -1.49 8.08 o -9 1 3 24.09 30.04 11.36 o -8 1 3 1056.11 1595.18 127.91 o -7 1 3 51.27 40.97 16.86 o -6 1 3 1225.44 409.63 373.38 o -12 2 3 6.59 -4.76 9.10 o -11 2 3 131.11 112.27 31.67 o -10 2 3 52.88 43.40 17.13 o -9 2 3 325.40 427.24 41.93 o -8 2 3 115.29 137.98 36.11 o -7 2 3 24.27 20.10 11.28 o -6 2 3 10.89 3.28 8.61 o -12 3 3 0.59 -12.06 53.82 o -11 3 3 185.40 151.67 59.13 o -10 3 3 20.51 28.96 24.13 o -9 3 3 76.07 99.71 19.57 o -8 3 3 37.45 46.91 11.05 o -7 3 3 193.96 247.36 45.43 o -6 3 3 106.22 55.31 29.65 o -11 4 3 305.92 360.94 83.76 o -10 4 3 4.47 21.46 15.27 o -9 4 3 14.70 13.18 8.13 o -8 4 3 24.80 37.30 8.93 o -7 4 3 135.56 143.47 18.12 o -6 4 3 8.91 7.51 5.43 o -11 5 3 92.86 79.56 41.59 o -10 5 3 24.69 7.61 16.05 o -9 5 3 1.06 10.35 8.91 o -8 5 3 43.07 48.15 14.47 o -7 5 3 0.02 6.74 11.20 o -6 5 3 0.44 31.66 19.23 o -10 6 3 16.55 3.42 14.04 o -9 6 3 168.30 281.59 45.82 o -8 6 3 50.03 64.90 19.61 o -7 6 3 39.24 48.03 18.93 o -6 6 3 19.31 13.26 10.60 o -4 6 3 4.24 2.55 5.86 o -9 7 3 15.00 19.21 18.85 o -8 7 3 265.31 226.75 44.89 o -7 7 3 41.21 25.02 11.26 o -6 7 3 182.62 42.82 29.33 o -5 7 3 9.45 4.65 5.49 o -8 8 3 48.17 7.92 30.68 o -7 8 3 1.09 0.64 10.67 o -6 8 3 3.20 -3.86 9.12 o -4 8 3 0.37 -2.60 2.60 o -5 9 3 0.37 -8.50 8.50 o