#------------------------------------------------------------------------------ #$Date: 2020-04-18 04:57:07 +0300 (Sat, 18 Apr 2020) $ #$Revision: 250919 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/20/2022085.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_2022085 _cell_angle_alpha 90.000 _cell_angle_beta 98.077 _cell_angle_gamma 90.000 _cell_length_a 8.0331 _cell_length_b 17.6045 _cell_length_c 17.6523 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7448 _cod_data_source_file zo30032sup3.hkl _cod_data_source_block 2 _shelx_title ' xzx24-41-10(co)_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.27 _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 0 736.20 651.42 34.88 o 2 0 0 15023.38 14360.77 76.02 o 3 0 0 3409.82 3500.19 42.57 o 4 0 0 1205.41 1481.74 32.24 o 5 0 0 1085.90 1017.66 51.90 o 6 0 0 214.47 219.64 22.63 o 7 0 0 1965.32 1874.31 105.32 o 8 0 0 26.15 35.01 26.68 o 9 0 0 275.31 342.53 53.36 o 10 0 0 128.46 218.97 50.55 o 1 1 0 17103.26 16787.32 80.19 o 2 1 0 3422.65 3472.11 29.45 o 3 1 0 1060.24 1007.40 24.50 o 4 1 0 1880.60 1811.56 29.58 o 5 1 0 1869.54 1787.27 27.23 o 6 1 0 2660.44 2707.50 79.73 o 7 1 0 478.76 408.61 36.04 o 8 1 0 1949.07 1887.37 80.77 o 9 1 0 149.87 166.73 29.79 o 10 1 0 952.97 949.47 66.75 o 0 2 0 36195.69 36860.60 174.48 o 1 2 0 6378.14 5870.73 41.58 o 2 2 0 27007.84 26458.75 154.57 o 3 2 0 358.20 360.26 12.02 o 4 2 0 47.57 129.02 9.82 o 5 2 0 4689.92 4514.55 52.97 o 6 2 0 493.54 486.27 17.44 o 7 2 0 190.57 197.04 21.05 o 8 2 0 56.09 47.26 17.78 o 9 2 0 767.26 701.70 54.44 o 10 2 0 177.30 224.25 33.89 o 1 3 0 28.75 25.81 5.13 o 2 3 0 47.18 49.67 7.10 o 3 3 0 10188.40 9926.44 50.80 o 4 3 0 1098.84 1067.32 23.88 o 5 3 0 1841.14 1844.73 33.27 o 6 3 0 5648.34 5513.46 69.87 o 7 3 0 230.04 244.70 18.63 o 8 3 0 2347.80 2236.73 88.17 o 9 3 0 6.24 -15.55 15.55 o 10 3 0 557.01 562.78 71.30 o 0 4 0 44785.74 46499.10 277.90 o 1 4 0 663.84 654.21 21.15 o 2 4 0 737.70 723.87 21.38 o 3 4 0 25.46 33.76 5.88 o 4 4 0 1107.71 904.90 18.29 o 5 4 0 4060.78 3900.23 62.28 o 6 4 0 1051.13 1065.77 31.12 o 7 4 0 2978.37 2975.94 63.45 o 8 4 0 331.73 322.89 44.39 o 9 4 0 516.03 538.21 46.83 o 10 4 0 1.09 -3.98 21.05 o 1 5 0 4961.09 5103.18 62.58 o 2 5 0 668.44 758.12 23.10 o 3 5 0 21.31 5.81 5.69 o 4 5 0 5142.83 5199.81 94.16 o 5 5 0 5178.01 5559.24 116.76 o 6 5 0 3203.55 3208.80 53.84 o 7 5 0 51.80 52.26 11.08 o 8 5 0 1397.11 1312.03 57.85 o 9 5 0 3.39 5.32 12.15 o 10 5 0 828.02 720.36 78.27 o 0 6 0 26279.78 28890.97 280.41 o 1 6 0 316.19 328.69 23.58 o 2 6 0 1630.31 1457.71 39.73 o 3 6 0 1001.94 1069.23 33.70 o 4 6 0 813.86 920.07 47.21 o 5 6 0 743.77 653.27 21.12 o 6 6 0 732.84 804.55 37.18 o 7 6 0 4536.93 4588.38 80.68 o 8 6 0 128.33 101.44 22.15 o 9 6 0 307.49 277.41 29.28 o 1 7 0 9752.76 9243.39 97.69 o 2 7 0 1071.64 1119.20 36.73 o 3 7 0 4062.55 4245.67 144.49 o 4 7 0 549.06 517.42 37.46 o 5 7 0 104.37 110.76 10.15 o 6 7 0 868.67 838.27 54.36 o 7 7 0 273.65 347.08 25.93 o 8 7 0 1214.06 1130.94 55.25 o 9 7 0 82.96 127.66 21.50 o 0 8 0 4019.12 3610.32 113.40 o 1 8 0 23.23 26.99 8.53 o 2 8 0 14202.43 14806.02 139.40 o 3 8 0 27.36 11.93 16.40 o 4 8 0 135.02 70.56 22.15 o 5 8 0 499.77 470.70 43.85 o 6 8 0 12.87 17.80 15.59 o 7 8 0 2522.78 2566.06 106.10 o 8 8 0 6.47 37.85 15.54 o 9 8 0 903.02 925.35 54.34 o 1 9 0 15986.26 16112.97 204.36 o 2 9 0 1548.01 1558.93 55.69 o 3 9 0 1320.59 1320.71 89.35 o 4 9 0 216.25 194.92 36.66 o 5 9 0 922.21 1064.17 89.90 o 6 9 0 400.42 367.07 59.55 o 7 9 0 1.67 14.47 16.47 o 8 9 0 443.09 509.19 46.53 o 9 9 0 0.05 -11.20 28.64 o 0 10 0 18888.34 19786.17 295.28 o 1 10 0 30.69 31.31 12.57 o 2 10 0 1872.64 1646.78 60.33 o 3 10 0 159.50 232.61 41.19 o 4 10 0 333.10 360.95 52.39 o 5 10 0 244.17 264.07 50.43 o 6 10 0 259.64 315.48 56.73 o 7 10 0 1671.21 1741.70 135.43 o 8 10 0 42.43 43.29 37.79 o 9 10 0 707.09 749.61 101.28 o 1 11 0 7483.71 7514.60 209.51 o 2 11 0 36.97 15.63 10.56 o 3 11 0 1197.84 1126.69 53.07 o 4 11 0 835.61 845.51 84.82 o 5 11 0 75.71 75.76 25.70 o 6 11 0 932.45 964.17 100.18 o 7 11 0 335.07 342.10 67.07 o 8 11 0 588.95 545.40 85.07 o 0 12 0 1015.72 1036.76 74.97 o 1 12 0 3.64 7.91 13.02 o 2 12 0 3837.30 3889.77 102.75 o 3 12 0 167.77 184.66 24.89 o 4 12 0 135.05 150.65 22.29 o 5 12 0 1420.47 1356.82 115.11 o 6 12 0 668.76 712.83 88.31 o 7 12 0 574.08 598.52 86.04 o 8 12 0 55.40 70.68 38.19 o 1 13 0 1348.80 1327.76 62.56 o 2 13 0 15.24 23.71 12.51 o 3 13 0 1037.39 1060.66 57.24 o 4 13 0 557.16 539.45 41.05 o 5 13 0 970.72 1064.36 102.69 o 6 13 0 2092.21 2267.14 158.14 o 7 13 0 3.43 15.54 21.85 o 0 14 0 2227.09 2291.31 122.33 o 1 14 0 393.93 315.33 32.23 o 2 14 0 795.95 683.91 50.49 o 3 14 0 1076.93 1189.11 63.36 o 4 14 0 887.63 838.22 52.48 o 5 14 0 238.63 281.20 57.77 o 6 14 0 82.88 148.83 47.55 o 7 14 0 764.16 862.59 109.18 o 1 15 0 160.20 139.88 22.65 o 2 15 0 152.49 178.90 28.01 o 3 15 0 1608.31 1577.37 74.90 o 4 15 0 812.95 863.46 55.66 o 5 15 0 778.03 828.80 97.73 o 6 15 0 901.25 1001.93 112.91 o 0 16 0 3123.68 3178.01 158.93 o 1 16 0 34.20 16.71 13.99 o 2 16 0 2058.54 2127.51 90.96 o 3 16 0 402.12 416.44 57.77 o 4 16 0 4.89 1.41 23.44 o 5 16 0 15.12 45.65 31.70 o 6 16 0 197.67 263.64 66.34 o 1 17 0 1760.50 1787.70 108.78 o 2 17 0 3.25 -6.11 18.97 o 3 17 0 25.26 68.49 20.81 o 4 17 0 403.20 461.56 78.70 o 5 17 0 278.64 265.05 64.01 o 0 18 0 3239.05 3077.34 167.74 o 1 18 0 174.10 197.15 32.05 o 2 18 0 1161.33 1301.72 102.02 o 3 18 0 13.69 19.97 14.82 o 4 18 0 87.24 114.99 44.61 o 5 18 0 98.52 90.27 49.63 o 1 19 0 450.68 518.11 52.86 o 2 19 0 46.32 44.48 20.68 o 3 19 0 272.41 300.85 63.03 o 4 19 0 699.87 879.11 106.18 o 0 20 0 569.65 549.56 78.58 o 1 20 0 1.57 4.10 17.50 o 2 20 0 688.18 650.80 57.76 o 3 20 0 153.85 181.51 57.04 o 1 21 0 247.69 227.95 37.52 o 2 21 0 11.61 -0.18 32.31 o 0 22 0 529.29 461.80 77.54 o 1 22 0 89.89 79.41 22.98 o -10 1 1 16.86 11.43 14.65 o -9 1 1 0.23 -27.55 39.26 o -8 1 1 579.94 522.62 71.57 o -7 1 1 276.65 215.06 23.58 o -6 1 1 444.65 428.19 26.65 o -5 1 1 106.53 75.93 11.45 o -4 1 1 242.57 246.35 10.24 o -3 1 1 2794.16 2718.32 29.59 o -2 1 1 7021.09 7086.04 43.08 o -1 1 1 3418.12 3086.12 98.46 o 1 1 1 4109.72 3764.57 69.87 o 2 1 1 43481.49 42426.52 98.98 o 3 1 1 21.36 24.54 2.49 o 4 1 1 1710.98 1750.24 22.49 o 5 1 1 33.62 29.02 4.65 o 6 1 1 243.25 202.83 10.59 o 7 1 1 33.89 28.37 12.45 o 8 1 1 295.26 315.19 34.78 o 9 1 1 35.18 64.25 19.10 o 10 1 1 5.73 -7.58 14.95 o -10 2 1 3.84 1.73 15.36 o -9 2 1 0.37 -7.80 17.26 o -8 2 1 27.23 13.57 14.60 o -7 2 1 128.02 90.59 16.56 o -6 2 1 1177.77 1172.19 38.79 o -5 2 1 15.60 14.04 4.81 o -4 2 1 561.09 544.00 16.85 o -3 2 1 2120.66 2144.14 29.39 o -2 2 1 51.46 75.45 8.23 o -1 2 1 2427.68 2243.90 26.20 o 0 2 1 506.42 462.35 18.73 o 1 2 1 4034.71 3764.22 48.38 o 2 2 1 5388.45 5266.83 37.00 o 3 2 1 5955.56 5814.79 42.03 o 4 2 1 835.24 867.53 19.43 o 5 2 1 241.50 220.51 11.99 o 6 2 1 0.21 1.75 4.80 o 7 2 1 653.76 673.11 38.07 o 8 2 1 91.41 46.78 27.78 o 9 2 1 79.64 94.88 22.46 o 10 2 1 98.19 68.27 22.55 o -10 3 1 16.26 4.59 22.58 o -9 3 1 4.00 25.86 48.90 o -8 3 1 34.21 -12.95 16.67 o -7 3 1 42.96 22.38 13.20 o -6 3 1 777.67 812.38 24.20 o -5 3 1 1.38 6.84 5.08 o -4 3 1 326.34 325.72 13.90 o -3 3 1 1731.38 1753.76 35.64 o -2 3 1 17297.55 16951.75 123.69 o -1 3 1 2447.10 2501.34 34.34 o 0 3 1 15343.23 14792.60 112.36 o 1 3 1 9.62 4.49 4.41 o 2 3 1 3295.97 3313.32 57.21 o 3 3 1 72.68 81.11 5.15 o 4 3 1 3307.07 2907.96 82.05 o 5 3 1 584.87 552.43 17.41 o 6 3 1 31.54 31.26 6.78 o 7 3 1 302.57 296.12 28.74 o 8 3 1 38.43 14.76 15.77 o 9 3 1 75.82 108.22 24.06 o 10 3 1 9.81 19.34 20.38 o -10 4 1 0.98 -29.74 29.74 o -9 4 1 0.10 -17.77 30.48 o -8 4 1 44.66 31.28 15.84 o -7 4 1 20.02 24.06 8.30 o -6 4 1 1564.25 1524.88 33.56 o -5 4 1 354.99 361.38 19.56 o -4 4 1 29.54 32.55 12.13 o -3 4 1 1680.61 1652.81 36.18 o -2 4 1 1844.97 1855.33 34.33 o -1 4 1 14578.07 14188.62 93.56 o 0 4 1 3662.95 3708.45 54.58 o 1 4 1 12106.23 12020.85 81.17 o 2 4 1 4402.24 4324.34 60.69 o 3 4 1 228.60 227.15 9.95 o 4 4 1 5730.88 6022.33 49.67 o 5 4 1 1101.77 1144.42 33.66 o 6 4 1 858.90 902.06 28.57 o 7 4 1 11.25 7.88 7.79 o 8 4 1 228.17 168.47 21.47 o 9 4 1 13.30 -1.37 15.47 o 10 4 1 85.36 50.49 26.62 o -10 5 1 19.34 -29.38 29.38 o -9 5 1 11.07 1.32 25.15 o -8 5 1 7.36 -3.69 12.29 o -7 5 1 48.35 55.85 13.10 o -6 5 1 72.83 60.60 10.18 o -5 5 1 26.37 23.05 7.79 o -4 5 1 175.78 218.45 24.04 o -3 5 1 3263.84 3309.39 53.22 o -2 5 1 136.49 134.40 10.27 o -1 5 1 5139.78 5122.69 67.75 o 0 5 1 9173.49 9212.29 81.78 o 1 5 1 2512.49 2542.33 42.86 o 2 5 1 465.65 475.48 21.93 o 3 5 1 1191.98 1206.71 32.86 o 4 5 1 1489.81 1601.65 27.34 o 5 5 1 76.85 70.97 16.10 o 6 5 1 473.97 415.05 22.83 o 7 5 1 31.53 25.32 9.90 o 8 5 1 57.99 32.45 12.70 o 9 5 1 0.01 -10.79 14.30 o -10 6 1 0.01 -30.60 30.60 o -9 6 1 49.70 33.55 14.90 o -8 6 1 165.97 168.48 22.61 o -7 6 1 26.66 41.06 15.12 o -6 6 1 130.62 142.06 17.41 o -5 6 1 31.76 21.85 6.70 o -4 6 1 545.09 589.13 37.56 o -3 6 1 804.70 874.77 28.87 o -2 6 1 1026.25 979.82 32.31 o -1 6 1 124.60 131.52 12.87 o 0 6 1 2645.97 2602.24 46.48 o 1 6 1 6.47 5.95 5.15 o 2 6 1 219.06 235.21 16.50 o 3 6 1 135.55 122.18 21.34 o 4 6 1 968.15 1028.13 32.55 o 5 6 1 759.42 762.46 23.18 o 6 6 1 165.42 184.56 25.86 o 7 6 1 214.81 241.41 20.09 o 8 6 1 595.79 566.10 39.58 o 9 6 1 54.09 19.79 13.88 o -10 7 1 1.87 1.71 18.54 o -9 7 1 250.00 311.82 32.80 o -8 7 1 6.46 -6.56 16.01 o -7 7 1 237.97 291.28 25.15 o -6 7 1 153.83 115.69 16.25 o -5 7 1 17.60 -3.58 12.86 o -4 7 1 432.69 486.84 34.93 o -3 7 1 86.26 94.48 16.62 o -2 7 1 17.93 21.74 8.13 o -1 7 1 762.42 809.79 28.77 o 0 7 1 303.58 327.14 18.42 o 1 7 1 186.12 179.26 17.58 o 2 7 1 814.33 878.87 26.01 o 3 7 1 339.10 323.25 42.47 o 4 7 1 524.81 621.04 62.73 o 5 7 1 644.19 689.80 23.59 o 6 7 1 99.41 66.00 11.52 o 7 7 1 1.53 25.31 15.85 o 8 7 1 3.12 15.28 12.14 o 9 7 1 68.45 57.05 24.98 o -9 8 1 35.87 71.78 18.47 o -8 8 1 27.92 62.97 17.84 o -7 8 1 91.90 119.01 24.64 o -6 8 1 15.33 16.09 14.65 o -5 8 1 1012.18 995.52 57.41 o -4 8 1 587.96 580.83 40.31 o -3 8 1 678.43 632.48 59.91 o -2 8 1 273.29 265.04 19.39 o -1 8 1 122.90 175.52 14.59 o 0 8 1 1111.16 1196.43 36.95 o 1 8 1 13.85 18.45 11.26 o 2 8 1 2.63 14.87 10.66 o 3 8 1 7.95 10.71 16.89 o 4 8 1 767.32 635.66 65.42 o 5 8 1 82.08 75.82 9.37 o 6 8 1 13.88 50.67 32.86 o 7 8 1 22.80 16.76 14.95 o 8 8 1 130.96 111.15 19.34 o 9 8 1 17.36 4.10 23.74 o -9 9 1 435.92 364.92 43.32 o -8 9 1 21.29 44.48 18.17 o -7 9 1 29.59 14.01 27.57 o -6 9 1 172.25 207.05 29.38 o -5 9 1 459.14 437.08 40.23 o -4 9 1 133.23 163.03 34.45 o -3 9 1 7.91 -22.77 22.77 o -2 9 1 1212.70 1193.91 80.48 o -1 9 1 53.31 59.01 8.40 o 0 9 1 4402.69 5018.65 244.61 o 1 9 1 26.72 15.54 8.64 o 2 9 1 855.95 1025.32 44.24 o 3 9 1 36.92 32.16 32.01 o 4 9 1 0.09 4.83 20.38 o 5 9 1 126.26 100.12 32.50 o 6 9 1 39.75 13.04 20.38 o 7 9 1 44.41 38.37 31.09 o 8 9 1 12.40 61.89 19.54 o 9 9 1 16.45 -35.19 35.74 o -9 10 1 71.66 78.03 24.38 o -8 10 1 294.06 275.64 59.18 o -7 10 1 0.13 0.37 23.87 o -6 10 1 158.73 139.65 37.39 o -5 10 1 234.36 208.56 46.20 o -4 10 1 31.72 11.26 21.66 o -3 10 1 41.99 6.00 17.38 o -2 10 1 22.47 19.95 16.58 o -1 10 1 1393.69 1500.79 39.46 o 0 10 1 2.28 1.11 10.96 o 1 10 1 337.99 291.91 26.84 o 2 10 1 63.98 70.47 13.19 o 3 10 1 45.63 45.79 12.53 o 4 10 1 58.46 51.25 12.79 o 5 10 1 0.04 -24.36 24.36 o 6 10 1 29.98 -17.20 25.83 o 7 10 1 424.41 350.05 60.52 o 8 10 1 24.17 61.50 32.62 o 9 10 1 69.22 89.41 41.68 o -8 11 1 2.22 -1.84 22.83 o -7 11 1 20.86 71.66 40.15 o -6 11 1 250.81 296.75 59.30 o -5 11 1 1025.32 1093.85 98.59 o -4 11 1 2.93 27.72 23.74 o -3 11 1 190.34 183.90 40.39 o -2 11 1 782.77 819.51 46.13 o -1 11 1 267.88 282.56 37.09 o 0 11 1 58.57 109.87 19.28 o 1 11 1 10.40 22.93 11.55 o 2 11 1 1253.18 1389.67 58.59 o 3 11 1 24.80 16.27 10.40 o 4 11 1 197.52 195.99 41.95 o 5 11 1 113.34 122.48 23.53 o 6 11 1 57.40 98.83 42.35 o 7 11 1 13.96 24.17 32.99 o 8 11 1 44.64 21.85 30.84 o -8 12 1 68.28 97.55 42.47 o -7 12 1 0.45 -21.91 33.66 o -6 12 1 1.43 20.87 37.09 o -5 12 1 1012.99 973.17 95.29 o -4 12 1 324.72 349.87 57.53 o -3 12 1 1058.89 969.60 52.77 o -2 12 1 477.48 478.21 37.31 o -1 12 1 1718.10 1858.63 72.87 o 0 12 1 4.43 8.49 12.32 o 1 12 1 1233.71 1235.67 57.47 o 2 12 1 0.91 5.80 11.16 o 3 12 1 233.03 241.49 26.42 o 4 12 1 75.32 85.34 21.69 o 5 12 1 8.60 -6.98 21.54 o 6 12 1 14.64 18.30 22.64 o 7 12 1 2.91 39.78 35.31 o 8 12 1 2.48 0.12 29.86 o -7 13 1 9.53 61.81 38.07 o -6 13 1 77.25 91.61 44.43 o -5 13 1 453.38 494.05 73.07 o -4 13 1 14.85 9.49 11.93 o -3 13 1 3.12 14.74 14.65 o -2 13 1 154.85 164.96 44.92 o -1 13 1 3.44 3.49 16.22 o 0 13 1 143.70 163.80 24.12 o 1 13 1 63.47 62.41 17.17 o 2 13 1 27.31 5.57 12.34 o 3 13 1 16.77 12.28 34.42 o 4 13 1 197.20 208.82 25.94 o 5 13 1 28.85 -31.82 31.82 o 6 13 1 29.69 25.70 27.91 o 7 13 1 17.67 70.56 40.27 o -7 14 1 101.21 53.36 30.78 o -6 14 1 0.81 73.38 38.80 o -5 14 1 117.95 93.94 33.90 o -4 14 1 5.41 -16.52 17.44 o -3 14 1 112.36 149.05 24.97 o -2 14 1 3.91 -14.79 14.93 o -1 14 1 59.33 118.07 68.60 o 0 14 1 6.70 5.32 12.84 o 1 14 1 971.29 869.33 54.29 o 2 14 1 362.05 385.56 35.35 o 3 14 1 49.14 51.10 15.96 o 4 14 1 650.28 720.96 162.08 o 5 14 1 16.52 14.44 27.54 o 6 14 1 26.82 73.56 37.58 o 7 14 1 13.83 -37.45 37.45 o -6 15 1 174.59 186.53 53.67 o -5 15 1 266.80 268.29 55.63 o -4 15 1 11.74 19.10 24.72 o -3 15 1 296.46 313.38 35.64 o -2 15 1 18.05 29.36 16.37 o -1 15 1 201.25 173.76 25.88 o 0 15 1 383.07 363.15 38.42 o 1 15 1 1.83 -12.64 12.98 o 2 15 1 5.54 -4.59 19.89 o 3 15 1 127.42 137.57 49.51 o 4 15 1 1289.82 1185.04 110.40 o 5 15 1 0.27 25.64 26.56 o 6 15 1 210.87 218.42 57.71 o -6 16 1 163.89 190.14 54.04 o -5 16 1 421.97 408.07 74.29 o -4 16 1 92.89 72.09 21.02 o -3 16 1 8.22 -0.55 27.97 o -2 16 1 131.27 191.72 29.64 o -1 16 1 78.09 58.28 31.43 o 0 16 1 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