#------------------------------------------------------------------------------ #$Date: 2019-09-07 07:09:02 +0300 (Sat, 07 Sep 2019) $ #$Revision: 218068 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/22/1552297.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_1552297 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.3713 _cell_length_b 14.1059 _cell_length_c 15.7347 _exptl_crystal_F_000 1116.00 _reflns_d_resolution_high 0.5993 _cod_data_source_file wm4108Isup3.hkl _cod_data_source_block I _shelx_title ' TP-Glc-Co-NCS in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 352.30 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 4 0 0 24540.86 24289.46 495.62 o 6 0 0 239.32 234.62 17.76 o 8 0 0 812.00 801.74 33.46 o 10 0 0 28.66 36.71 24.87 o 12 0 0 2067.95 2020.06 94.73 o 1 1 0 6.31 8.38 3.22 o 2 1 0 12.91 18.53 3.21 o 4 1 0 8952.49 9415.26 148.94 o 5 1 0 209.37 195.19 8.30 o 6 1 0 2106.10 2135.82 38.94 o 7 1 0 268.97 297.55 12.37 o 8 1 0 324.87 305.47 14.89 o 9 1 0 360.24 387.13 25.92 o 10 1 0 721.85 714.85 42.63 o 11 1 0 1736.14 1745.24 58.61 o 12 1 0 251.62 287.92 39.67 o 13 1 0 23.85 17.76 30.79 o 14 1 0 2.30 -17.76 17.76 o 15 1 0 85.15 74.60 23.68 o 0 2 0 10601.05 10697.22 232.21 o 2 2 0 305.00 282.37 7.25 o 3 2 0 7548.83 7367.22 127.42 o 4 2 0 1614.69 1470.58 23.18 o 5 2 0 2504.99 2514.44 43.89 o 6 2 0 1005.76 987.29 21.74 o 7 2 0 3588.91 3467.29 60.75 o 8 2 0 4688.05 4608.27 87.78 o 9 2 0 955.79 1026.93 32.91 o 10 2 0 203.95 209.15 22.18 o 11 2 0 217.37 238.00 24.60 o 12 2 0 308.09 332.65 39.07 o 13 2 0 270.21 253.87 26.05 o 14 2 0 99.15 105.92 20.25 o 15 2 0 144.69 188.27 27.23 o 1 3 0 1765.83 1794.42 31.60 o 2 3 0 124113.06 112872.27 1902.44 o 3 3 0 0.11 1.20 3.39 o 4 3 0 238.44 211.05 8.28 o 5 3 0 12.13 10.81 4.84 o 6 3 0 3902.99 3889.40 73.15 o 7 3 0 3.40 -7.61 7.61 o 8 3 0 1.28 -0.14 10.01 o 9 3 0 123.58 147.88 15.12 o 10 3 0 228.22 260.91 23.40 o 11 3 0 123.46 124.05 14.73 o 12 3 0 219.03 224.41 19.50 o 13 3 0 10.60 9.65 14.72 o 14 3 0 1395.56 1483.74 53.77 o 15 3 0 0.26 16.21 17.21 o 0 4 0 9186.32 10100.82 287.62 o 1 4 0 653.94 588.27 13.31 o 2 4 0 12.43 12.17 5.25 o 3 4 0 247.57 241.13 7.12 o 4 4 0 834.46 900.17 15.28 o 5 4 0 2102.14 2230.09 34.08 o 6 4 0 210.55 207.89 7.38 o 7 4 0 198.74 211.57 8.54 o 8 4 0 135.79 159.81 11.25 o 9 4 0 1953.36 1922.06 55.72 o 10 4 0 87.25 81.02 11.56 o 11 4 0 13.14 14.91 12.81 o 12 4 0 214.16 240.17 21.16 o 13 4 0 132.74 99.23 18.58 o 14 4 0 1.61 15.88 17.03 o 15 4 0 18.87 74.46 19.34 o 1 5 0 12706.78 12384.48 169.71 o 2 5 0 1487.02 1591.63 29.11 o 3 5 0 1539.62 1461.21 27.01 o 4 5 0 572.13 554.10 13.27 o 5 5 0 1620.79 1558.85 24.42 o 6 5 0 3486.32 3451.40 48.59 o 7 5 0 3655.48 3653.03 48.67 o 8 5 0 552.74 602.14 24.62 o 9 5 0 1256.53 1243.97 29.74 o 10 5 0 918.70 893.06 37.89 o 11 5 0 1496.19 1483.50 49.50 o 12 5 0 28.37 29.05 15.96 o 13 5 0 298.64 322.47 26.50 o 14 5 0 83.14 75.08 20.08 o 15 5 0 34.60 50.69 20.25 o 0 6 0 12153.82 11475.53 254.02 o 1 6 0 956.51 941.43 19.79 o 2 6 0 1627.84 1712.40 29.55 o 3 6 0 2.14 11.42 6.10 o 4 6 0 17704.23 17942.52 240.14 o 5 6 0 1250.44 1293.76 24.49 o 6 6 0 100.04 107.74 7.18 o 7 6 0 237.61 245.65 9.47 o 8 6 0 573.55 550.33 31.71 o 9 6 0 302.52 279.48 17.09 o 10 6 0 81.87 95.60 15.23 o 11 6 0 1.58 4.62 14.60 o 12 6 0 1259.39 1277.34 60.39 o 13 6 0 188.46 219.54 23.84 o 14 6 0 4.20 11.76 18.16 o 15 6 0 4.18 -5.18 19.90 o 1 7 0 6422.46 6549.12 107.78 o 2 7 0 12.95 4.24 6.50 o 3 7 0 7198.01 7278.60 104.00 o 4 7 0 403.48 410.16 12.98 o 5 7 0 49.22 52.73 9.07 o 6 7 0 2265.75 2287.97 44.40 o 7 7 0 411.55 399.65 17.92 o 8 7 0 56.88 45.75 10.09 o 9 7 0 1.37 -10.69 13.25 o 10 7 0 12.11 1.91 15.99 o 11 7 0 11.20 10.60 16.43 o 12 7 0 72.06 65.84 19.18 o 13 7 0 23.76 8.88 19.27 o 14 7 0 1.72 1.18 35.52 o 0 8 0 1695.54 1569.93 49.90 o 1 8 0 1926.42 1901.95 40.06 o 2 8 0 6953.84 7229.28 104.96 o 3 8 0 1413.44 1355.57 27.05 o 4 8 0 1447.76 1380.94 26.44 o 5 8 0 5670.58 5566.39 94.87 o 6 8 0 1219.35 1187.63 28.79 o 7 8 0 174.07 165.26 18.53 o 8 8 0 3486.35 3423.09 200.11 o 9 8 0 2468.35 2393.05 107.75 o 10 8 0 1.92 15.39 29.60 o 11 8 0 246.48 223.79 42.63 o 12 8 0 511.65 529.29 54.47 o 13 8 0 179.99 146.83 42.63 o 14 8 0 400.96 363.52 54.47 o 1 9 0 520.58 560.95 21.26 o 2 9 0 5138.27 5106.94 89.48 o 3 9 0 422.02 476.84 16.29 o 4 9 0 221.67 216.54 11.18 o 5 9 0 894.41 896.12 20.42 o 6 9 0 138.29 131.97 13.14 o 7 9 0 148.04 146.36 39.67 o 8 9 0 72.53 60.39 27.23 o 9 9 0 38.15 34.34 27.23 o 10 9 0 209.19 196.56 36.71 o 11 9 0 512.89 515.08 52.10 o 12 9 0 1.76 -10.66 30.79 o 13 9 0 2.89 35.52 37.89 o 14 9 0 88.71 120.78 43.81 o 0 10 0 5988.37 6007.65 193.87 o 1 10 0 7397.82 7420.76 125.75 o 2 10 0 374.74 350.52 18.79 o 3 10 0 79.32 69.53 9.35 o 4 10 0 315.80 332.30 14.01 o 5 10 0 1538.36 1504.94 28.35 o 6 10 0 198.87 217.60 21.38 o 7 10 0 89.46 60.39 27.23 o 8 10 0 260.11 242.74 36.71 o 9 10 0 521.36 494.95 49.73 o 10 10 0 10.42 16.58 31.97 o 11 10 0 95.39 136.17 40.26 o 12 10 0 42.55 26.05 36.71 o 13 10 0 72.55 91.17 41.44 o 1 11 0 362.73 360.66 20.30 o 2 11 0 157.67 137.49 15.90 o 3 11 0 1923.12 1964.52 40.10 o 4 11 0 960.34 918.90 25.67 o 5 11 0 661.09 679.70 20.22 o 6 11 0 651.21 648.57 33.88 o 7 11 0 725.41 641.46 39.26 o 8 11 0 109.57 80.52 33.15 o 9 11 0 90.70 93.54 33.15 o 10 11 0 878.91 796.89 65.12 o 11 11 0 203.34 207.22 45.00 o 12 11 0 62.83 49.73 40.26 o 13 11 0 19.84 8.29 39.08 o 0 12 0 1460.57 1422.23 71.41 o 1 12 0 74.25 85.11 15.03 o 2 12 0 1.46 -9.43 10.07 o 3 12 0 961.37 963.46 29.43 o 4 12 0 605.65 571.88 23.07 o 5 12 0 566.93 586.36 24.89 o 6 12 0 4.73 -11.91 17.59 o 7 12 0 192.31 207.90 30.19 o 8 12 0 6.15 4.38 22.34 o 9 12 0 1433.32 1362.61 76.97 o 10 12 0 109.85 137.64 31.10 o 11 12 0 68.67 92.12 29.56 o 12 12 0 2.10 78.89 74.60 o 13 12 0 158.71 290.61 79.93 o 1 13 0 841.54 856.54 36.10 o 2 13 0 1156.92 1187.42 39.81 o 3 13 0 3919.81 4056.77 102.87 o 4 13 0 1191.01 1213.83 41.94 o 5 13 0 25.99 0.70 19.98 o 6 13 0 105.67 84.82 27.83 o 7 13 0 290.60 270.04 32.10 o 8 13 0 14.27 16.07 39.07 o 9 13 0 86.02 57.55 29.87 o 10 13 0 124.57 134.59 32.12 o 11 13 0 2.15 -11.81 29.13 o 12 13 0 9.80 32.44 42.04 o 13 13 0 43.19 104.20 56.84 o 0 14 0 338.01 327.43 28.60 o 1 14 0 326.48 354.49 27.15 o 2 14 0 8.49 24.94 19.82 o 3 14 0 522.85 534.75 30.22 o 4 14 0 29.24 45.55 21.93 o 5 14 0 3.15 -3.13 20.86 o 6 14 0 2.82 -1.88 24.01 o 7 14 0 141.82 132.77 29.70 o 8 14 0 306.37 275.82 37.44 o 9 14 0 6.16 28.88 29.05 o 10 14 0 99.45 100.11 33.17 o 11 14 0 1.00 -3.90 31.91 o 12 14 0 259.35 290.80 41.62 o 1 15 0 185.62 215.21 24.39 o 2 15 0 246.82 294.96 39.66 o 3 15 0 51.38 53.81 22.05 o 4 15 0 174.51 175.76 27.03 o 5 15 0 675.84 627.69 39.39 o 6 15 0 131.62 73.58 45.59 o 7 15 0 1123.02 1060.39 60.46 o 8 15 0 151.52 159.09 53.88 o 9 15 0 387.79 320.82 41.38 o 10 15 0 26.97 9.18 32.41 o 11 15 0 528.64 517.90 51.25 o 12 15 0 189.78 149.20 71.05 o 0 16 0 1493.68 1534.58 116.04 o 1 16 0 1430.66 1572.25 54.21 o 2 16 0 285.80 292.87 29.83 o 3 16 0 410.90 452.25 34.51 o 4 16 0 46.84 43.61 23.13 o 5 16 0 722.49 758.57 42.13 o 6 16 0 238.94 206.86 29.48 o 7 16 0 7.46 -10.44 28.32 o 8 16 0 9.57 -17.72 47.36 o 9 16 0 76.89 53.08 57.43 o 10 16 0 16.31 -13.02 29.99 o 11 16 0 5.55 -31.77 31.77 o 1 17 0 72.86 87.62 43.54 o 2 17 0 1263.37 1321.82 52.43 o 3 17 0 157.02 162.10 27.53 o 4 17 0 13.75 -3.63 25.70 o 5 17 0 67.10 50.42 26.68 o 6 17 0 27.05 30.88 26.86 o 7 17 0 16.27 2.12 37.89 o 8 17 0 25.17 -31.36 31.36 o 9 17 0 65.68 37.16 57.43 o 10 17 0 2.65 -16.73 45.00 o 0 18 0 1.96 -26.05 55.65 o 1 18 0 152.96 116.25 48.01 o 2 18 0 371.22 384.59 58.99 o 3 18 0 81.54 60.37 25.45 o 4 18 0 581.42 603.76 41.22 o 5 18 0 475.40 535.13 40.49 o 6 18 0 65.21 82.92 35.15 o 7 18 0 345.77 394.48 94.73 o 8 18 0 0.97 -11.36 72.82 o 9 18 0 925.53 814.33 103.61 o 10 18 0 20.17 -80.52 80.52 o 1 19 0 630.02 634.44 65.05 o 2 19 0 282.07 264.17 51.37 o 3 19 0 750.52 711.79 67.43 o 4 19 0 1.35 23.06 31.13 o 5 19 0 29.44 25.52 26.71 o 6 19 0 10.97 -16.66 31.10 o 7 19 0 2.39 -17.24 34.34 o 8 19 0 240.12 217.00 86.44 o 9 19 0 25.87 -42.91 94.14 o 0 20 0 271.03 214.32 76.97 o 1 20 0 20.20 -4.14 48.54 o 2 20 0 22.43 11.14 46.01 o 3 20 0 32.81 -0.30 46.09 o 4 20 0 274.69 261.50 54.04 o 5 20 0 159.41 89.33 63.35 o 6 20 0 0.54 11.02 57.43 o 7 20 0 49.05 19.17 36.73 o 8 20 0 0.43 -30.83 135.58 o 1 21 0 265.12 280.33 59.45 o 2 21 0 111.85 178.34 53.77 o 3 21 0 211.61 300.95 57.74 o 4 21 0 129.33 155.34 51.41 o 5 21 0 268.12 392.03 61.33 o 6 21 0 178.63 164.59 94.73 o 7 21 0 440.02 449.95 110.12 o 0 22 0 242.36 247.47 78.15 o 1 22 0 2.29 105.48 52.20 o 2 22 0 5.23 52.42 49.90 o 3 22 0 38.54 130.53 51.72 o 4 22 0 208.21 323.57 57.32 o 5 22 0 24.56 79.56 49.78 o 1 23 0 0.52 84.79 52.28 o 2 23 0 341.54 426.54 62.38 o 3 23 0 8.48 99.48 51.65 o 2 0 1 3035.75 2862.52 49.36 o 3 0 1 1459.13 1524.56 25.09 o 4 0 1 956.56 1086.28 21.33 o 5 0 1 73.13 88.17 5.87 o 6 0 1 5393.48 5331.09 96.42 o 7 0 1 4694.06 4629.78 86.23 o 8 0 1 1338.62 1247.40 31.06 o 9 0 1 29.59 23.62 15.47 o 10 0 1 3005.96 2970.15 82.88 o 11 0 1 6.22 -11.25 16.75 o 12 0 1 200.16 210.66 26.79 o 13 0 1 17.26 41.38 23.01 o 14 0 1 896.98 871.49 50.92 o 15 0 1 40.90 59.33 15.84 o -15 1 1 63.19 46.68 15.84 o -14 1 1 172.50 161.04 23.68 o -13 1 1 153.41 195.38 37.89 o -12 1 1 610.43 669.63 38.09 o -11 1 1 110.01 141.59 22.18 o -10 1 1 71.95 89.85 19.26 o -9 1 1 644.11 601.63 30.14 o -8 1 1 906.55 941.45 26.24 o -7 1 1 917.73 932.41 22.51 o -6 1 1 127.01 151.60 8.87 o -5 1 1 971.27 1018.38 21.30 o -4 1 1 2827.67 2746.89 41.97 o -3 1 1 71.18 68.93 4.88 o -2 1 1 171.78 164.41 8.09 o 2 1 1 188.57 186.09 5.81 o 3 1 1 58.56 50.57 6.97 o 4 1 1 3472.61 3361.70 62.02 o 5 1 1 948.05 986.92 34.18 o 6 1 1 124.19 133.52 7.75 o 7 1 1 939.79 946.84 21.61 o 8 1 1 930.12 958.36 25.89 o 9 1 1 653.09 630.66 30.48 o 10 1 1 66.98 49.62 17.87 o 11 1 1 103.07 113.93 21.24 o 12 1 1 455.08 503.24 42.04 o 13 1 1 159.50 196.43 21.67 o 14 1 1 195.23 186.26 22.76 o 15 1 1 61.97 72.23 23.68 o -15 2 1 160.13 182.35 24.87 o -14 2 1 274.08 307.05 45.00 o -13 2 1 533.06 520.74 27.78 o -12 2 1 120.34 115.20 31.97 o -11 2 1 74.80 61.69 20.50 o -10 2 1 825.14 855.47 42.63 o -9 2 1 632.06 633.96 33.60 o -8 2 1 341.26 343.69 16.70 o -7 2 1 340.42 338.21 15.38 o -6 2 1 3415.32 3388.22 63.24 o -5 2 1 349.20 388.52 10.67 o -4 2 1 4009.79 4183.83 63.63 o -3 2 1 11110.53 11066.98 204.24 o -2 2 1 9808.64 10101.40 190.12 o -1 2 1 1332.65 1290.52 26.33 o 0 2 1 783.63 821.96 14.03 o 1 2 1 1461.86 1466.17 21.54 o 2 2 1 10371.21 10776.85 149.78 o 3 2 1 11197.55 11362.15 165.88 o 4 2 1 3917.68 4109.14 83.70 o 5 2 1 385.57 410.42 15.81 o 6 2 1 3199.15 3235.00 56.54 o 7 2 1 402.58 416.36 13.31 o 8 2 1 359.41 352.55 13.91 o 9 2 1 617.94 602.28 24.36 o 10 2 1 1009.90 1005.72 40.92 o 11 2 1 88.82 122.02 20.93 o 12 2 1 128.60 137.52 17.93 o 13 2 1 566.01 589.29 31.98 o 14 2 1 307.48 357.69 28.26 o 15 2 1 151.52 168.14 27.23 o -15 3 1 89.98 125.51 23.68 o -14 3 1 402.11 420.59 27.97 o -13 3 1 73.95 75.89 16.45 o -12 3 1 870.42 854.77 34.38 o -11 3 1 82.93 100.92 21.24 o -10 3 1 514.63 506.18 30.48 o -9 3 1 1824.67 1710.11 45.97 o -8 3 1 4388.92 4420.46 94.10 o -7 3 1 89.90 102.65 10.63 o -6 3 1 1118.92 1093.07 21.81 o -5 3 1 3651.62 3588.22 56.28 o -4 3 1 7902.00 7974.61 119.67 o -3 3 1 7422.16 7675.88 118.68 o -2 3 1 1648.61 1736.81 28.68 o -1 3 1 1631.40 1674.13 28.70 o 0 3 1 1693.86 1541.09 28.64 o 1 3 1 1650.71 1704.23 26.89 o 2 3 1 1560.66 1650.28 26.25 o 3 3 1 7300.22 7448.22 100.92 o 4 3 1 7182.29 7198.86 108.31 o 5 3 1 3591.73 3481.31 45.06 o 6 3 1 1175.04 1152.86 26.49 o 7 3 1 84.08 85.18 9.55 o 8 3 1 4370.97 4280.83 91.54 o 9 3 1 1771.37 1731.60 44.98 o 10 3 1 538.60 515.84 25.30 o 11 3 1 82.62 80.36 15.23 o 12 3 1 879.96 890.21 36.68 o 13 3 1 73.50 81.61 18.43 o 14 3 1 436.38 467.51 30.44 o 15 3 1 84.99 108.91 21.32 o -15 4 1 54.01 104.77 19.77 o -14 4 1 256.63 281.16 33.15 o -13 4 1 179.44 189.45 19.64 o -12 4 1 9.79 21.04 20.72 o -11 4 1 567.50 542.37 25.59 o -10 4 1 474.74 473.59 19.38 o -9 4 1 123.62 148.35 16.14 o -8 4 1 151.75 179.28 16.37 o -7 4 1 1304.00 1296.55 22.15 o -6 4 1 1782.31 1688.30 29.28 o -5 4 1 977.63 941.29 18.72 o -4 4 1 1563.55 1538.55 25.26 o -3 4 1 726.85 719.24 16.03 o -2 4 1 25547.33 25833.48 383.19 o -1 4 1 3137.83 3101.28 46.64 o 0 4 1 730.66 764.05 16.20 o 1 4 1 3263.87 3233.82 47.44 o 2 4 1 26613.98 27091.41 393.02 o 3 4 1 737.04 729.37 12.75 o 4 4 1 1524.46 1500.97 25.45 o 5 4 1 990.09 977.56 16.28 o 6 4 1 2162.11 2079.69 28.67 o 7 4 1 1256.18 1239.42 22.41 o 8 4 1 144.10 145.91 10.07 o 9 4 1 135.43 135.42 10.89 o 10 4 1 409.56 421.06 23.44 o 11 4 1 542.25 526.55 28.03 o 12 4 1 15.38 30.19 15.53 o 13 4 1 196.64 214.62 22.56 o 14 4 1 192.00 226.60 24.73 o 15 4 1 53.33 75.74 20.79 o -15 5 1 11.28 30.79 18.58 o -14 5 1 145.81 180.74 22.05 o -13 5 1 135.47 138.35 19.18 o -12 5 1 166.70 194.89 19.34 o -11 5 1 11.28 15.88 12.47 o -10 5 1 65.30 52.29 11.65 o -9 5 1 1066.76 1074.39 27.26 o -8 5 1 611.30 624.55 16.44 o -7 5 1 1667.08 1654.27 24.95 o -6 5 1 506.40 511.68 13.59 o -5 5 1 4677.60 4590.81 63.71 o -4 5 1 14897.90 14865.26 234.64 o -3 5 1 3956.30 4023.13 63.49 o -2 5 1 883.23 863.38 18.84 o -1 5 1 529.53 612.56 14.68 o 0 5 1 7916.75 7382.30 103.64 o 1 5 1 587.82 677.30 19.49 o 2 5 1 876.75 867.85 15.91 o 3 5 1 3842.33 3983.15 57.38 o 4 5 1 14844.28 14910.57 196.92 o 5 5 1 4897.93 4804.99 66.92 o 6 5 1 482.86 478.08 11.50 o 7 5 1 1514.82 1491.74 30.88 o 8 5 1 707.82 709.17 20.34 o 9 5 1 1179.74 1149.44 32.92 o 10 5 1 71.57 76.25 14.46 o 11 5 1 4.77 10.46 14.16 o 12 5 1 202.83 216.83 21.47 o 13 5 1 121.50 107.43 20.13 o 14 5 1 157.53 142.59 22.76 o 15 5 1 8.21 1.38 19.50 o -15 6 1 128.55 171.69 43.81 o -14 6 1 62.69 55.21 19.90 o -13 6 1 2.67 -12.24 38.48 o -12 6 1 401.43 389.16 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