#------------------------------------------------------------------------------ #$Date: 2021-04-09 07:54:45 +0300 (Fri, 09 Apr 2021) $ #$Revision: 264000 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022348.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_2022348 _cell_angle_alpha 90.000 _cell_angle_beta 96.153 _cell_angle_gamma 90.000 _cell_length_a 5.1859 _cell_length_b 11.8497 _cell_length_c 9.6461 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8047 _cod_data_source_file wp3012Isup2.hkl _cod_data_source_block I _shelx_title ' 190924_a.res in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.85 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -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 1 0 0 1310.37 1366.33 33.55 o 2 0 0 472.48 475.96 13.73 o 3 0 0 2.22 2.25 0.99 o 4 0 0 160.22 152.63 9.82 o 5 0 0 0.91 0.85 1.00 o 6 0 0 249.42 237.45 11.20 o 1 1 0 2494.25 2343.94 39.68 o 2 1 0 3005.25 3024.20 60.36 o 3 1 0 1328.80 1435.71 29.70 o 4 1 0 4.52 6.98 1.13 o 5 1 0 63.95 64.47 2.99 o 6 1 0 13.46 11.90 1.17 o 0 2 0 1624.64 1574.83 37.72 o 1 2 0 13031.49 7744.99 209.26 o 2 2 0 1052.83 1097.45 28.49 o 3 2 0 168.10 189.16 6.53 o 4 2 0 58.03 64.34 6.88 o 5 2 0 578.42 583.98 12.71 o 6 2 0 10.24 13.48 1.03 o 1 3 0 1250.80 1178.19 29.13 o 2 3 0 184.88 150.49 8.29 o 3 3 0 1257.13 1344.76 42.42 o 4 3 0 16.40 16.16 2.06 o 5 3 0 22.01 21.67 2.24 o 6 3 0 13.77 12.86 1.23 o 0 4 0 7315.46 5623.74 133.72 o 1 4 0 224.62 178.28 4.71 o 2 4 0 109.43 142.06 8.72 o 3 4 0 208.48 242.41 5.36 o 4 4 0 1.08 1.08 0.89 o 5 4 0 0.20 0.76 0.49 o 6 4 0 32.94 32.58 2.95 o 1 5 0 1.32 4.39 0.69 o 2 5 0 188.53 186.24 7.51 o 3 5 0 411.45 400.46 9.46 o 4 5 0 95.54 99.22 6.16 o 5 5 0 51.37 48.24 3.17 o 6 5 0 7.33 5.58 1.27 o 0 6 0 2865.15 2424.52 59.00 o 1 6 0 76.66 66.94 3.59 o 2 6 0 636.31 673.33 14.01 o 3 6 0 293.59 314.61 6.88 o 4 6 0 31.42 28.34 2.82 o 5 6 0 12.04 11.02 1.34 o 1 7 0 233.49 228.76 8.35 o 2 7 0 277.71 273.13 6.68 o 3 7 0 503.26 473.91 12.03 o 4 7 0 9.59 7.56 1.55 o 5 7 0 0.03 -0.02 0.33 o 0 8 0 1784.81 1715.26 63.85 o 1 8 0 1997.96 1920.91 33.36 o 2 8 0 5.93 5.01 1.12 o 3 8 0 71.78 74.65 3.36 o 4 8 0 105.63 107.39 6.09 o 5 8 0 97.26 99.01 4.58 o 1 9 0 496.67 510.02 13.64 o 2 9 0 500.10 493.74 10.60 o 3 9 0 461.72 448.70 11.25 o 4 9 0 0.21 0.48 1.23 o 5 9 0 0.68 1.10 0.42 o 0 10 0 3777.13 3741.69 132.98 o 1 10 0 712.81 712.51 15.50 o 2 10 0 109.08 101.87 4.30 o 3 10 0 24.84 28.39 2.11 o 4 10 0 52.42 46.40 3.91 o 1 11 0 152.18 152.41 6.22 o 2 11 0 376.82 378.41 8.77 o 3 11 0 166.65 151.90 4.91 o 4 11 0 8.15 9.30 1.16 o 0 12 0 836.14 847.31 35.64 o 1 12 0 350.17 358.55 13.01 o 2 12 0 132.95 136.84 5.23 o 3 12 0 7.72 6.54 0.91 o 1 13 0 78.62 72.85 4.30 o 2 13 0 74.31 71.72 5.13 o 0 14 0 179.22 172.14 10.02 o 1 14 0 212.86 201.47 10.97 o -6 0 1 19.94 22.10 2.66 o -5 0 1 297.14 314.62 16.24 o -4 0 1 1121.50 1161.13 45.00 o -3 0 1 548.97 651.23 29.24 o -2 0 1 33.17 64.72 3.90 o -1 0 1 99.57 89.28 3.09 o 0 0 1 61.23 57.94 2.52 o 1 0 1 8.87 15.29 1.07 o 2 0 1 92.97 146.66 5.63 o 3 0 1 315.38 331.18 15.34 o 4 0 1 10.46 8.19 1.49 o 5 0 1 120.38 134.65 9.11 o 6 0 1 7.12 5.82 1.28 o -6 1 1 66.73 82.24 2.74 o -5 1 1 7.66 10.46 1.20 o -4 1 1 0.41 1.04 1.56 o -3 1 1 540.25 573.93 23.83 o -2 1 1 177.73 167.98 5.42 o -1 1 1 1045.39 1027.85 25.07 o 0 1 1 22.62 20.94 0.78 o 1 1 1 259.10 266.89 11.39 o 2 1 1 346.66 399.36 7.46 o 3 1 1 653.08 721.54 21.21 o 4 1 1 504.65 517.17 13.52 o 5 1 1 180.49 192.54 8.09 o 6 1 1 65.77 69.78 2.47 o -6 2 1 62.53 62.30 3.29 o -5 2 1 118.34 119.79 4.24 o -4 2 1 778.56 777.53 22.21 o -3 2 1 1027.52 1126.77 102.05 o -2 2 1 283.85 335.92 7.88 o -1 2 1 16.00 14.55 1.61 o 0 2 1 3.01 2.56 0.20 o 1 2 1 2746.89 2544.80 85.36 o 2 2 1 205.67 184.39 4.99 o 3 2 1 108.20 91.94 3.09 o 4 2 1 224.31 235.73 6.48 o 5 2 1 1.30 1.99 0.81 o 6 2 1 137.44 152.72 4.10 o -6 3 1 129.94 123.94 7.96 o -5 3 1 186.35 196.47 6.66 o -4 3 1 14.56 12.05 2.06 o -3 3 1 152.39 157.79 6.91 o -2 3 1 1022.56 1035.38 38.38 o -1 3 1 1701.24 1654.88 40.49 o 0 3 1 42.22 50.50 1.68 o 1 3 1 281.75 283.10 5.17 o 2 3 1 141.85 151.29 7.02 o 3 3 1 188.85 191.75 4.12 o 4 3 1 2117.71 2111.49 39.10 o 5 3 1 262.60 280.29 11.53 o 6 3 1 67.96 72.80 2.33 o -6 4 1 2.40 1.12 0.49 o -5 4 1 524.40 531.28 16.48 o -4 4 1 1484.10 1492.91 29.39 o -3 4 1 1262.32 1172.20 20.08 o -2 4 1 448.97 406.44 18.20 o -1 4 1 143.96 135.06 4.55 o 0 4 1 4.60 4.02 0.83 o 1 4 1 1408.00 1449.78 27.68 o 2 4 1 1310.58 1232.33 85.92 o 3 4 1 1903.41 1955.28 29.23 o 4 4 1 482.35 477.08 11.51 o 5 4 1 62.93 64.54 2.88 o 6 4 1 39.94 38.14 2.28 o -6 5 1 95.12 98.33 3.96 o -5 5 1 200.48 188.11 5.44 o -4 5 1 290.82 292.33 9.82 o -3 5 1 437.85 431.28 9.15 o -2 5 1 518.85 562.32 23.89 o -1 5 1 2749.08 2641.21 64.85 o 0 5 1 5.73 5.78 0.82 o 1 5 1 1558.50 1686.18 34.45 o 2 5 1 0.22 1.52 0.80 o 3 5 1 1286.30 1261.46 24.19 o 4 5 1 771.40 764.75 31.16 o 5 5 1 500.05 492.47 12.63 o -5 6 1 80.60 75.11 3.55 o -4 6 1 1946.04 1890.73 38.64 o -3 6 1 803.86 799.47 13.81 o -2 6 1 253.28 263.11 7.01 o -1 6 1 229.27 246.01 11.96 o 0 6 1 21.96 19.07 1.26 o 1 6 1 428.21 427.32 17.85 o 2 6 1 1276.33 1346.60 26.09 o 3 6 1 1233.43 1242.08 25.84 o 4 6 1 198.39 217.36 12.47 o 5 6 1 0.02 -0.30 0.77 o -5 7 1 49.15 48.02 2.53 o -4 7 1 11.52 10.21 1.24 o -3 7 1 23.71 27.46 2.24 o -2 7 1 830.82 845.62 17.51 o -1 7 1 474.86 478.20 12.01 o 0 7 1 87.69 89.99 5.97 o 1 7 1 94.98 95.00 4.03 o 2 7 1 27.30 25.75 1.84 o 3 7 1 75.57 80.55 3.87 o 4 7 1 1132.56 1049.38 63.15 o 5 7 1 254.60 251.05 8.43 o -5 8 1 212.59 210.80 10.19 o -4 8 1 160.10 165.28 7.66 o -3 8 1 484.01 453.45 11.51 o -2 8 1 33.92 40.03 2.36 o -1 8 1 39.02 46.81 2.18 o 0 8 1 1.05 0.85 0.50 o 1 8 1 869.03 889.03 17.84 o 2 8 1 38.14 44.29 2.38 o 3 8 1 147.30 153.84 4.61 o 4 8 1 172.72 172.27 12.03 o 5 8 1 10.87 11.90 1.41 o -5 9 1 49.77 43.15 3.23 o -4 9 1 0.14 0.27 0.56 o -3 9 1 225.21 224.93 7.07 o -2 9 1 3.28 4.91 0.84 o -1 9 1 162.09 169.26 4.86 o 0 9 1 47.77 51.91 4.00 o 1 9 1 114.11 119.30 6.58 o 2 9 1 19.20 21.61 1.89 o 3 9 1 366.86 371.29 11.59 o 4 9 1 183.47 187.36 8.06 o -4 10 1 455.19 454.54 20.15 o -3 10 1 2.10 1.98 0.71 o -2 10 1 45.78 42.90 2.43 o -1 10 1 103.72 117.94 4.47 o 0 10 1 17.45 17.92 2.47 o 1 10 1 2.78 3.64 1.09 o 2 10 1 135.23 138.20 5.51 o 3 10 1 83.87 91.33 4.44 o 4 10 1 2.83 2.52 0.84 o -4 11 1 7.91 8.88 1.59 o -3 11 1 8.97 9.99 1.20 o -2 11 1 167.02 173.55 5.83 o -1 11 1 106.24 109.78 4.94 o 0 11 1 86.57 90.51 5.68 o 1 11 1 8.46 8.76 1.44 o 2 11 1 66.69 71.45 3.84 o 3 11 1 41.00 43.09 2.67 o 4 11 1 154.19 147.35 5.48 o -3 12 1 168.49 177.15 9.43 o -2 12 1 38.56 42.68 2.56 o -1 12 1 39.32 34.85 3.21 o 0 12 1 8.21 10.18 1.84 o 1 12 1 273.23 259.21 16.96 o 2 12 1 5.11 5.08 1.13 o 3 12 1 68.12 70.14 4.47 o -2 13 1 32.54 35.69 2.86 o -1 13 1 30.28 38.48 3.30 o 0 13 1 68.09 66.08 6.14 o 1 13 1 88.91 90.53 7.10 o 2 13 1 0.03 -0.34 0.52 o -1 14 1 51.47 45.86 5.54 o 0 14 1 0.15 0.00 0.57 o 1 14 1 15.76 15.27 2.28 o -6 0 2 7.92 9.28 1.75 o -5 0 2 895.73 875.86 35.81 o -4 0 2 241.46 263.40 14.12 o -3 0 2 148.48 161.17 11.31 o -2 0 2 2855.47 2709.51 66.66 o -1 0 2 11304.28 7710.06 354.67 o 0 0 2 80.20 101.75 4.57 o 1 0 2 2367.03 2300.99 78.80 o 2 0 2 124.65 118.48 6.86 o 3 0 2 1246.40 1372.08 35.92 o 4 0 2 67.28 67.20 5.90 o 5 0 2 256.57 254.02 13.59 o 6 0 2 14.17 13.02 2.01 o -6 1 2 31.91 34.04 2.29 o -5 1 2 80.46 79.66 3.39 o -4 1 2 6.28 10.48 1.21 o -3 1 2 428.89 435.74 34.16 o -2 1 2 1.52 0.44 0.24 o -1 1 2 883.60 813.48 19.95 o 0 1 2 2227.84 2116.68 41.55 o 1 1 2 5868.44 5037.24 84.98 o 2 1 2 483.69 490.05 10.11 o 3 1 2 475.07 503.90 8.24 o 4 1 2 103.67 111.06 4.85 o 5 1 2 49.35 49.32 3.51 o 6 1 2 39.42 34.48 1.53 o -6 2 2 77.04 77.18 5.45 o -5 2 2 47.70 48.47 2.54 o -4 2 2 245.15 237.58 7.50 o -3 2 2 428.71 436.70 16.09 o -2 2 2 21.02 11.86 1.76 o -1 2 2 829.50 657.65 24.06 o 0 2 2 13653.74 10230.38 197.72 o 1 2 2 2662.73 2677.09 52.63 o 2 2 2 835.47 947.23 17.98 o 3 2 2 6.86 6.23 0.63 o 4 2 2 1.22 0.51 0.44 o 5 2 2 48.85 43.11 3.15 o 6 2 2 7.84 7.47 0.65 o -6 3 2 11.23 13.77 2.33 o -5 3 2 24.36 25.22 2.54 o -4 3 2 2.82 1.18 0.45 o -3 3 2 359.46 360.49 6.51 o -2 3 2 738.64 829.15 31.39 o -1 3 2 401.20 420.25 16.06 o 0 3 2 8566.32 6829.36 162.51 o 1 3 2 170.18 235.49 10.22 o 2 3 2 455.94 480.64 11.66 o 3 3 2 1.06 1.05 0.28 o 4 3 2 79.00 88.13 3.74 o 5 3 2 50.30 46.64 5.70 o 6 3 2 99.69 94.30 5.24 o -6 4 2 6.86 7.05 1.04 o -5 4 2 94.98 87.52 3.87 o -4 4 2 4.67 3.01 0.69 o -3 4 2 1.27 0.49 0.31 o -2 4 2 976.49 994.69 37.57 o -1 4 2 20.73 38.99 2.87 o 0 4 2 567.82 708.97 11.47 o 1 4 2 326.70 368.94 9.06 o 2 4 2 241.28 250.98 7.03 o 3 4 2 592.65 632.27 10.15 o 4 4 2 24.06 20.87 1.77 o 5 4 2 41.64 42.15 2.20 o -5 5 2 20.63 22.45 2.48 o -4 5 2 121.15 117.71 4.67 o -3 5 2 12.37 7.53 1.42 o -2 5 2 662.52 694.28 28.25 o -1 5 2 2038.34 1924.22 47.70 o 0 5 2 59.54 49.72 3.83 o 1 5 2 809.23 815.24 17.96 o 2 5 2 83.67 104.45 3.24 o 3 5 2 221.74 235.36 6.14 o 4 5 2 91.51 94.10 3.63 o 5 5 2 181.74 201.38 9.00 o -5 6 2 7.65 7.84 1.09 o -4 6 2 16.43 20.42 2.80 o -3 6 2 601.43 605.14 11.99 o -2 6 2 52.57 65.84 4.51 o -1 6 2 248.28 230.32 11.65 o 0 6 2 8.49 10.98 1.34 o 1 6 2 853.93 954.33 21.04 o 2 6 2 462.37 479.80 11.66 o 3 6 2 10.32 8.49 1.05 o 4 6 2 20.27 17.62 1.88 o 5 6 2 0.25 0.58 0.52 o -5 7 2 0.44 0.34 0.42 o -4 7 2 0.13 -0.39 0.53 o -3 7 2 166.16 155.56 4.99 o -2 7 2 51.61 56.29 2.55 o -1 7 2 401.53 417.67 10.89 o 0 7 2 1597.99 1633.63 41.75 o 1 7 2 133.14 120.14 3.94 o 2 7 2 77.82 76.51 3.94 o 3 7 2 147.72 140.96 5.24 o 4 7 2 20.94 15.87 1.73 o 5 7 2 1.33 1.56 0.58 o -5 8 2 1.63 1.16 0.50 o -4 8 2 85.01 90.20 5.29 o -3 8 2 1.13 1.31 0.55 o -2 8 2 641.62 639.75 12.89 o -1 8 2 197.06 183.89 5.56 o 0 8 2 1037.55 1063.17 36.26 o 1 8 2 45.57 59.65 5.92 o 2 8 2 138.29 132.56 5.40 o 3 8 2 242.47 222.52 31.15 o 4 8 2 23.12 24.45 4.18 o 5 8 2 39.82 37.97 2.40 o -4 9 2 16.14 14.66 4.28 o -3 9 2 213.14 195.29 9.38 o -2 9 2 14.53 17.97 1.69 o -1 9 2 55.28 58.14 3.44 o 0 9 2 853.81 836.23 19.81 o 1 9 2 464.45 454.01 23.10 o 2 9 2 561.84 521.36 17.90 o 3 9 2 19.86 18.31 3.54 o 4 9 2 0.85 1.34 1.00 o -4 10 2 18.19 13.79 2.27 o -3 10 2 74.61 77.42 4.12 o -2 10 2 256.35 257.48 10.71 o -1 10 2 967.36 988.87 30.28 o 0 10 2 473.90 480.82 24.02 o 1 10 2 14.92 11.69 3.12 o 2 10 2 38.86 41.39 2.97 o 3 10 2 59.19 55.89 3.95 o 4 10 2 1.61 1.24 0.74 o -4 11 2 0.46 0.65 0.64 o -3 11 2 11.11 10.13 1.39 o -2 11 2 39.92 38.24 6.89 o -1 11 2 155.51 149.26 9.58 o 0 11 2 180.86 190.17 13.02 o 1 11 2 783.22 770.11 53.98 o 2 11 2 36.16 32.72 2.48 o 3 11 2 94.52 91.74 5.04 o -3 12 2 69.44 70.06 3.19 o -2 12 2 26.45 26.49 2.46 o -1 12 2 322.67 328.74 9.87 o 0 12 2 244.37 252.76 14.97 o 1 12 2 0.06 -0.51 1.10 o 2 12 2 104.28 109.04 4.69 o 3 12 2 22.48 18.62 2.66 o -2 13 2 44.60 46.99 2.60 o -1 13 2 27.85 35.29 3.87 o 0 13 2 375.98 367.62 18.08 o 1 13 2 16.07 14.13 1.73 o 2 13 2 67.73 62.66 3.59 o -1 14 2 6.25 6.25 1.07 o 0 14 2 35.65 33.69 3.57 o 1 14 2 21.05 20.43 1.85 o -6 0 3 81.77 85.92 5.59 o -5 0 3 86.56 96.26 7.68 o -4 0 3 6.70 5.57 1.80 o -3 0 3 58.56 59.71 3.79 o -2 0 3 1867.36 1806.09 89.31 o -1 0 3 31.87 30.54 1.71 o 0 0 3 2.53 2.49 0.49 o 2 0 3 1105.92 1290.29 47.19 o 3 0 3 397.42 440.49 11.40 o 4 0 3 166.32 160.20 7.61 o 5 0 3 34.30 40.69 4.29 o -6 1 3 0.43 1.00 0.78 o -5 1 3 53.45 56.49 3.06 o -4 1 3 108.58 112.92 3.76 o -3 1 3 322.63 311.83 7.19 o -2 1 3 79.96 96.79 12.66 o -1 1 3 163.28 164.13 4.95 o 0 1 3 75.13 75.78 2.44 o 1 1 3 424.41 437.09 8.68 o 2 1 3 309.70 310.65 10.00 o 3 1 3 181.13 189.24 3.87 o 4 1 3 252.67 259.17 5.77 o 5 1 3 8.11 6.89 1.29 o 6 1 3 3.82 3.55 0.57 o -6 2 3 94.24 100.10 6.64 o -5 2 3 261.97 275.84 9.24 o -4 2 3 460.98 479.35 11.73 o -3 2 3 425.29 480.80 7.99 o -2 2 3 8.50 10.92 1.69 o -1 2 3 43.89 34.36 2.80 o 0 2 3 145.09 149.44 4.84 o 1 2 3 42.27 45.66 1.71 o 2 2 3 174.83 220.13 11.87 o 3 2 3 0.16 0.72 0.31 o 4 2 3 64.70 77.20 2.72 o 5 2 3 255.79 271.48 10.20 o -6 3 3 8.93 10.09 1.79 o -5 3 3 6.26 6.97 2.01 o -4 3 3 124.00 132.61 3.89 o -3 3 3 78.50 77.09 2.82 o -2 3 3 362.50 317.15 14.33 o -1 3 3 1071.11 1087.31 54.17 o 0 3 3 19.68 22.27 2.45 o 1 3 3 671.53 702.50 15.30 o 2 3 3 645.02 756.10 17.37 o 3 3 3 926.78 919.25 20.63 o 4 3 3 210.64 213.79 6.46 o 5 3 3 34.27 33.70 4.37 o -6 4 3 82.50 94.88 5.47 o -5 4 3 124.51 118.62 8.44 o -4 4 3 1182.27 1111.35 21.54 o -3 4 3 249.84 248.95 4.52 o -2 4 3 4.95 7.05 1.05 o -1 4 3 45.00 47.39 3.24 o 0 4 3 19.31 18.05 1.59 o 1 4 3 721.79 664.45 25.99 o 2 4 3 173.98 171.30 7.17 o 3 4 3 97.53 85.58 2.34 o 4 4 3 9.97 9.73 1.40 o 5 4 3 84.29 83.09 3.61 o -5 5 3 10.33 9.48 1.70 o -4 5 3 5.89 6.25 1.04 o -3 5 3 495.61 496.30 9.37 o -2 5 3 584.83 581.58 12.85 o -1 5 3 287.80 276.08 12.55 o 0 5 3 151.06 156.67 6.05 o 1 5 3 150.53 173.02 5.55 o 2 5 3 5.69 5.34 0.70 o 3 5 3 345.60 360.97 11.63 o 4 5 3 1278.31 1307.80 35.20 o 5 5 3 37.86 35.89 2.75 o -5 6 3 443.14 462.30 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