#------------------------------------------------------------------------------ #$Date: 2018-04-30 19:28:29 +0300 (Mon, 30 Apr 2018) $ #$Revision: 207556 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/24/2242463.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_2242463 _cell_angle_alpha 90.000 _cell_angle_beta 105.928 _cell_angle_gamma 90.000 _cell_length_a 10.5250 _cell_length_b 18.1866 _cell_length_c 12.4588 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.6982 _cod_data_source_file su5439Isup4.hkl _cod_data_source_block I _shelx_title ' LENSE01_A.RES IN P2(1)/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.58 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 3911.52 3820.54 74.29 o 4 0 0 1024.05 970.23 19.59 o 6 0 0 436.35 316.04 21.30 o 8 0 0 10291.30 10604.50 208.15 o 10 0 0 1192.51 1152.54 38.06 o 12 0 0 604.97 570.91 31.58 o 14 0 0 6.72 39.81 42.64 o 1 1 0 126.40 119.94 2.39 o 2 1 0 188.22 142.62 4.73 o 3 1 0 6060.10 5981.54 72.00 o 4 1 0 78164.01 84670.62 1051.47 o 5 1 0 5312.55 5355.85 70.84 o 6 1 0 1511.58 1366.59 19.86 o 7 1 0 3009.49 3184.00 46.59 o 8 1 0 1459.95 1527.21 26.68 o 9 1 0 86.03 74.94 11.35 o 10 1 0 231.22 219.07 14.36 o 11 1 0 604.48 619.64 20.33 o 12 1 0 195.98 196.93 19.36 o 13 1 0 381.64 400.10 23.98 o 14 1 0 99.83 113.37 33.35 o 0 2 0 4860.32 6434.42 277.14 o 1 2 0 30738.47 33663.08 418.38 o 2 2 0 6368.85 6444.85 77.32 o 3 2 0 21111.53 22401.61 278.66 o 4 2 0 8469.58 8947.50 107.69 o 5 2 0 30.61 23.85 3.57 o 6 2 0 603.79 690.31 12.56 o 7 2 0 5766.96 5690.02 76.43 o 8 2 0 8.15 24.73 9.23 o 9 2 0 1672.84 1685.67 30.29 o 10 2 0 40.97 23.83 13.19 o 11 2 0 1626.53 1680.97 35.07 o 12 2 0 390.86 328.24 20.27 o 13 2 0 72.06 56.08 27.48 o 14 2 0 120.35 86.14 33.12 o 1 3 0 2123.21 2404.97 33.26 o 3 3 0 5.94 28.94 2.89 o 4 3 0 4259.04 3824.36 48.71 o 5 3 0 2151.51 1952.73 26.23 o 6 3 0 2617.78 2514.04 33.25 o 7 3 0 6836.59 7065.15 98.46 o 8 3 0 190.30 218.01 10.76 o 9 3 0 323.70 431.47 14.46 o 10 3 0 844.05 895.33 25.00 o 11 3 0 142.10 196.64 16.51 o 13 3 0 253.65 298.96 37.40 o 14 3 0 261.52 280.51 35.21 o 0 4 0 15484.41 16434.36 408.63 o 1 4 0 7355.64 7931.60 103.38 o 3 4 0 353.15 516.80 8.15 o 4 4 0 29.59 33.94 3.65 o 5 4 0 2281.61 2294.78 30.54 o 6 4 0 37.63 95.69 6.86 o 7 4 0 2656.13 2400.31 32.59 o 8 4 0 2619.83 2498.87 38.88 o 9 4 0 279.50 204.25 12.96 o 10 4 0 1083.16 1076.43 24.03 o 11 4 0 455.81 456.19 18.74 o 12 4 0 13.47 4.48 24.38 o 13 4 0 105.35 120.65 34.56 o 14 4 0 22.55 62.58 36.54 o 1 5 0 618.48 753.07 11.52 o 2 5 0 3359.49 3546.28 46.94 o 3 5 0 8900.27 9036.22 108.70 o 4 5 0 25.97 28.78 3.84 o 5 5 0 78.22 77.88 5.04 o 6 5 0 1.63 5.48 5.30 o 7 5 0 656.70 676.30 14.68 o 8 5 0 115.98 135.50 11.75 o 9 5 0 21.54 32.25 11.30 o 10 5 0 601.58 690.32 19.22 o 11 5 0 1451.76 1455.99 40.25 o 12 5 0 66.83 50.11 24.98 o 13 5 0 30.49 34.00 32.02 o 14 5 0 116.79 147.33 37.60 o 0 6 0 7656.47 8066.90 174.72 o 1 6 0 1066.44 1049.42 15.64 o 2 6 0 7110.97 7243.55 94.88 o 3 6 0 1397.89 1768.82 23.47 o 5 6 0 1077.78 1154.12 15.93 o 6 6 0 1134.30 1050.29 16.89 o 7 6 0 10.75 27.45 6.63 o 8 6 0 1744.27 1624.18 31.47 o 9 6 0 148.23 256.38 12.96 o 10 6 0 6.20 19.51 14.93 o 11 6 0 0.00 10.83 21.31 o 12 6 0 380.05 416.63 37.69 o 13 6 0 8.97 53.89 32.42 o 14 6 0 668.70 596.71 41.92 o 1 7 0 1397.51 1407.06 23.00 o 2 7 0 6.07 26.97 3.51 o 3 7 0 1349.24 1230.42 17.29 o 4 7 0 819.70 961.46 14.65 o 5 7 0 916.26 809.31 13.75 o 6 7 0 69.61 76.11 6.40 o 7 7 0 668.94 714.62 14.32 o 8 7 0 242.25 255.41 13.00 o 9 7 0 282.41 311.40 14.57 o 10 7 0 1919.38 1822.75 53.17 o 11 7 0 408.94 439.60 27.82 o 12 7 0 204.71 238.19 38.06 o 13 7 0 517.96 531.86 36.90 o 0 8 0 26987.36 28149.17 606.78 o 1 8 0 756.63 635.01 12.48 o 2 8 0 792.67 777.84 12.46 o 3 8 0 1423.79 1521.24 20.94 o 4 8 0 236.19 328.95 11.50 o 5 8 0 332.98 307.81 7.95 o 6 8 0 149.32 171.25 7.85 o 7 8 0 1100.62 992.88 19.75 o 8 8 0 802.30 783.70 21.45 o 9 8 0 574.96 562.36 24.02 o 10 8 0 416.84 437.34 25.15 o 11 8 0 0.80 20.38 24.52 o 12 8 0 200.58 232.85 30.32 o 13 8 0 98.20 81.55 33.76 o 1 9 0 877.49 912.04 14.70 o 2 9 0 3834.07 3811.86 50.98 o 3 9 0 504.16 498.81 10.20 o 4 9 0 13300.27 12262.94 153.77 o 5 9 0 1684.86 1755.17 26.15 o 6 9 0 1504.25 1564.68 24.67 o 7 9 0 366.77 377.79 15.69 o 8 9 0 33.42 21.49 15.11 o 9 9 0 228.09 224.84 25.67 o 10 9 0 186.73 175.65 22.73 o 11 9 0 33.71 25.77 37.19 o 12 9 0 402.50 414.67 44.94 o 13 9 0 22.70 -8.44 33.55 o 0 10 0 9341.89 9478.38 206.13 o 1 10 0 22725.62 23512.74 321.00 o 2 10 0 127.63 203.21 8.25 o 3 10 0 6278.29 6120.12 85.19 o 4 10 0 156.57 173.47 6.71 o 6 10 0 266.46 273.30 9.83 o 7 10 0 3951.93 3930.80 60.83 o 8 10 0 470.18 383.31 20.17 o 9 10 0 1028.75 1147.49 36.10 o 10 10 0 60.68 61.18 24.01 o 11 10 0 942.80 1037.31 58.46 o 12 10 0 8.57 55.05 30.34 o 13 10 0 15.36 1.99 34.76 o 1 11 0 1579.23 1455.66 23.56 o 2 11 0 1195.74 1101.69 18.00 o 3 11 0 10634.82 10549.47 138.64 o 4 11 0 1278.43 1255.19 22.38 o 5 11 0 9204.30 9304.10 136.17 o 6 11 0 3156.74 3134.09 49.39 o 7 11 0 3964.91 3823.48 59.65 o 8 11 0 57.01 102.95 17.37 o 9 11 0 89.76 105.63 20.79 o 10 11 0 39.65 43.03 23.79 o 11 11 0 484.39 466.18 31.61 o 12 11 0 118.36 169.47 32.37 o 13 11 0 99.36 100.93 36.28 o 0 12 0 17412.86 17842.71 386.23 o 1 12 0 225.09 244.07 9.06 o 2 12 0 6443.55 6104.17 89.66 o 3 12 0 1260.63 1271.64 23.41 o 4 12 0 199.53 226.20 9.38 o 5 12 0 2736.61 2779.62 44.04 o 6 12 0 45.34 61.99 9.59 o 7 12 0 358.87 356.82 15.50 o 8 12 0 4011.66 4160.72 88.95 o 9 12 0 135.08 132.24 23.55 o 10 12 0 1777.88 1937.07 59.36 o 11 12 0 430.46 417.15 31.72 o 12 12 0 126.65 155.92 33.02 o 1 13 0 1120.41 1205.28 22.16 o 2 13 0 1220.37 1161.36 20.64 o 3 13 0 2042.82 1853.85 30.27 o 4 13 0 8814.47 8845.77 129.77 o 5 13 0 3905.58 3866.86 59.54 o 6 13 0 3111.22 3217.72 51.23 o 7 13 0 10.56 16.44 11.27 o 8 13 0 281.56 330.56 19.66 o 9 13 0 403.51 463.39 27.58 o 10 13 0 166.98 187.36 27.34 o 11 13 0 130.84 125.11 29.59 o 12 13 0 354.47 355.16 35.76 o 0 14 0 1931.73 2144.86 51.27 o 1 14 0 4511.71 4186.53 66.55 o 2 14 0 141.99 168.13 8.09 o 3 14 0 2103.24 2143.95 34.67 o 4 14 0 346.63 379.76 12.74 o 5 14 0 5.36 9.32 9.46 o 6 14 0 303.45 309.04 13.33 o 7 14 0 1223.53 1186.10 26.92 o 8 14 0 185.11 187.30 20.78 o 9 14 0 1916.85 1940.01 54.78 o 10 14 0 65.78 54.94 26.55 o 11 14 0 280.60 298.20 32.32 o 12 14 0 339.67 410.40 37.04 o 1 15 0 1065.03 1042.55 20.95 o 2 15 0 613.78 610.15 14.38 o 3 15 0 635.70 699.62 17.49 o 4 15 0 366.99 349.22 13.72 o 5 15 0 1357.20 1280.78 26.21 o 6 15 0 16.16 24.45 11.41 o 7 15 0 496.95 512.04 17.41 o 8 15 0 7.28 -5.05 18.39 o 9 15 0 199.60 270.09 26.13 o 10 15 0 589.76 596.61 40.69 o 11 15 0 7.95 -13.06 30.33 o 0 16 0 275.77 293.89 15.38 o 1 16 0 7.77 18.88 7.94 o 2 16 0 206.54 215.28 11.01 o 3 16 0 1.72 -9.28 9.28 o 4 16 0 130.87 162.16 11.63 o 5 16 0 15.59 8.20 10.85 o 6 16 0 10.49 -5.06 12.06 o 7 16 0 236.66 248.13 22.75 o 8 16 0 284.92 285.01 25.58 o 9 16 0 138.87 204.44 26.69 o 10 16 0 95.34 105.76 29.18 o 11 16 0 157.42 78.56 32.26 o 1 17 0 111.22 104.96 9.37 o 2 17 0 599.78 626.63 18.07 o 3 17 0 1043.92 932.71 24.68 o 4 17 0 118.34 98.95 12.61 o 5 17 0 151.40 154.93 14.13 o 6 17 0 1.42 -5.23 13.20 o 7 17 0 158.32 153.81 16.71 o 8 17 0 1.27 3.63 21.06 o 9 17 0 436.52 358.35 29.79 o 10 17 0 168.83 193.07 31.01 o 0 18 0 70.34 136.49 14.85 o 1 18 0 74.37 84.68 11.87 o 2 18 0 335.21 314.32 14.70 o 3 18 0 1261.92 1225.54 29.63 o 4 18 0 45.64 56.18 13.20 o 5 18 0 20.88 -1.04 12.50 o 6 18 0 741.00 776.54 32.43 o 7 18 0 33.41 55.60 16.84 o 8 18 0 285.59 302.91 24.80 o 9 18 0 0.93 11.18 28.38 o 10 18 0 23.56 34.58 31.63 o 1 19 0 690.03 687.19 21.05 o 2 19 0 88.62 78.23 12.76 o 3 19 0 1454.54 1476.24 36.23 o 4 19 0 134.30 147.95 15.22 o 5 19 0 1448.58 1516.07 34.78 o 6 19 0 80.39 76.36 16.03 o 7 19 0 439.39 466.30 21.71 o 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52.95 o 1 24 0 521.18 509.00 25.93 o 2 24 0 647.69 715.90 29.20 o 3 24 0 148.83 144.95 29.89 o 4 24 0 21.49 30.33 21.66 o 5 24 0 16.60 13.42 21.76 o 1 25 0 0.77 -19.36 21.82 o 2 25 0 378.93 397.73 26.62 o 3 25 0 55.79 74.69 24.02 o 4 25 0 662.39 586.73 56.56 o 0 26 0 301.13 543.09 75.74 o -13 0 1 391.83 423.13 36.57 o -11 0 1 46.08 63.18 21.08 o -9 0 1 5790.72 5790.87 117.07 o -7 0 1 29542.28 29228.54 476.90 o -5 0 1 25908.70 26727.47 435.82 o -3 0 1 52363.04 61736.49 1004.40 o -1 0 1 5692.81 6174.89 119.09 o 1 0 1 2075.62 2067.77 40.26 o 3 0 1 8746.04 8611.82 186.66 o 5 0 1 20114.34 21456.71 463.47 o 7 0 1 907.88 808.49 24.79 o 9 0 1 429.10 425.49 24.93 o 11 0 1 120.50 174.00 24.81 o 13 0 1 0.92 -0.25 32.76 o -14 1 1 307.09 357.20 40.55 o -13 1 1 569.64 592.19 28.54 o -12 1 1 1142.50 1199.36 29.46 o -11 1 1 3707.65 3628.93 57.18 o -10 1 1 1380.63 1405.13 32.62 o -9 1 1 1272.54 1238.62 24.54 o -8 1 1 61.29 58.52 8.83 o -7 1 1 3333.89 3436.21 41.78 o -6 1 1 523.63 508.96 9.30 o -5 1 1 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2801.05 36.68 o 1 2 1 451.18 596.75 8.58 o 2 2 1 47740.59 50662.58 603.82 o 3 2 1 1347.12 1473.84 22.38 o 4 2 1 13739.39 14341.63 186.87 o 5 2 1 73.23 77.24 5.90 o 6 2 1 2212.11 2221.71 33.44 o 7 2 1 1019.36 910.87 20.86 o 8 2 1 684.49 679.41 16.13 o 9 2 1 2878.00 3015.61 47.25 o 10 2 1 455.69 444.43 17.35 o 11 2 1 122.33 100.60 17.12 o 12 2 1 192.12 255.58 21.08 o 13 2 1 20.03 -2.00 22.81 o 14 2 1 3.94 -31.60 31.60 o -14 3 1 259.45 220.14 34.59 o -13 3 1 436.73 432.86 30.50 o -12 3 1 156.11 105.94 23.35 o -11 3 1 406.82 426.00 18.61 o -10 3 1 2375.08 2306.93 38.95 o -9 3 1 1320.15 1255.10 24.84 o -8 3 1 475.84 420.68 14.63 o -7 3 1 1012.33 1067.60 16.59 o -6 3 1 777.20 774.27 13.40 o -5 3 1 4027.40 3692.54 43.89 o -4 3 1 554.95 564.26 10.02 o -3 3 1 427.44 404.76 7.70 o -2 3 1 5165.48 5847.40 80.29 o -1 3 1 2746.05 2633.94 47.14 o 0 3 1 6528.82 7529.17 93.79 o 1 3 1 6016.51 6709.24 87.43 o 2 3 1 3453.43 3774.02 44.07 o 3 3 1 5840.77 5620.61 65.46 o 4 3 1 755.94 717.54 10.81 o 5 3 1 7872.21 7583.59 91.90 o 6 3 1 100.47 98.53 5.34 o 7 3 1 1495.81 1412.14 25.91 o 8 3 1 316.48 319.23 13.61 o 9 3 1 47.00 50.45 11.97 o 10 3 1 1451.99 1457.58 30.96 o 11 3 1 299.28 308.35 18.57 o 12 3 1 129.15 151.15 20.44 o 13 3 1 464.77 446.34 30.02 o 14 3 1 153.69 112.58 35.84 o -14 4 1 10.39 -32.60 34.32 o -13 4 1 159.56 143.87 28.25 o -12 4 1 14.18 0.97 22.88 o -11 4 1 69.13 45.90 16.74 o -10 4 1 786.24 682.86 23.76 o -9 4 1 1893.09 1701.53 29.90 o -8 4 1 3042.55 2824.67 42.70 o -7 4 1 412.24 441.50 9.36 o -6 4 1 341.93 339.21 11.22 o -5 4 1 4364.83 4705.86 62.72 o -4 4 1 579.70 674.14 11.18 o -3 4 1 2450.67 2811.60 39.60 o -2 4 1 121.68 178.33 8.96 o -1 4 1 5027.84 5928.62 97.17 o 0 4 1 4458.81 4340.49 59.60 o 1 4 1 10461.19 11648.15 158.97 o 2 4 1 14184.89 14664.35 182.64 o 3 4 1 1142.72 1078.21 13.84 o 4 4 1 1291.28 1270.42 16.46 o 5 4 1 786.37 702.29 15.02 o 6 4 1 7857.55 7600.78 96.21 o 7 4 1 2.47 11.99 8.82 o 8 4 1 1509.36 1655.69 32.33 o 9 4 1 164.33 167.54 12.80 o 10 4 1 3064.44 3128.86 50.65 o 11 4 1 123.72 111.56 17.56 o 12 4 1 77.86 134.39 21.75 o 13 4 1 57.63 84.89 28.51 o 14 4 1 510.18 447.41 48.27 o -14 5 1 215.69 202.79 36.32 o -13 5 1 30.40 27.82 29.78 o -12 5 1 196.09 185.04 25.05 o -11 5 1 82.73 71.55 20.03 o -10 5 1 40.54 26.15 13.29 o -9 5 1 3.29 4.26 10.95 o -8 5 1 464.98 489.93 18.47 o -7 5 1 86.75 105.68 6.20 o -6 5 1 313.93 330.76 12.33 o -5 5 1 462.53 608.49 11.41 o -4 5 1 7317.43 7584.49 104.62 o -3 5 1 382.88 377.26 7.97 o -2 5 1 11131.46 12149.62 198.58 o -1 5 1 44.35 91.80 7.82 o 0 5 1 6707.37 7324.73 100.27 o 1 5 1 644.54 615.18 9.47 o 2 5 1 1489.11 1342.96 18.84 o 3 5 1 2119.21 1810.07 22.11 o 4 5 1 7047.75 6972.54 81.33 o 5 5 1 1722.88 1624.69 21.78 o 6 5 1 1986.70 1832.82 25.82 o 7 5 1 92.96 84.58 9.54 o 8 5 1 96.40 124.15 11.61 o 9 5 1 1277.94 1224.08 29.70 o 10 5 1 2298.62 2234.66 40.00 o 11 5 1 1431.47 1503.56 34.73 o 12 5 1 603.61 586.26 29.18 o 13 5 1 345.63 278.14 35.72 o -14 6 1 101.23 84.41 35.40 o -13 6 1 328.59 310.21 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