#------------------------------------------------------------------------------ #$Date: 2020-10-06 08:57:45 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257225 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/92/1559271.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_1559271 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 35.8300 _cell_length_b 14.2920 _cell_length_c 11.0570 _exptl_crystal_F_000 2496.00 _reflns_d_resolution_high 0.8394 _cod_data_source_file zq4018Isup2.hkl _cod_data_source_block I _shelx_title ' s937b-d in Pna21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 442.77 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, 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 2 0 -13 427.25 553.30 717.49 o 4 0 -13 1452.36 2587.82 819.74 o 6 0 -13 72.68 -176.89 668.12 o 0 1 -13 649.51 1940.71 809.20 o 1 1 -13 821.35 904.54 523.29 o 2 1 -13 33.22 189.57 492.59 o 3 1 -13 172.51 55.11 478.97 o 4 1 -13 430.05 470.08 506.26 o 5 1 -13 883.98 758.71 517.20 o 6 1 -13 142.04 -278.32 470.58 o 1 2 -13 344.30 6.48 491.83 o 2 2 -13 252.37 359.08 496.01 o 3 2 -13 836.56 868.30 520.68 o 4 2 -13 102.54 33.31 489.92 o 0 0 -12 2848.51 4535.20 1308.38 o 2 0 -12 253.87 641.13 686.18 o 4 0 -12 1230.15 1433.73 721.01 o 6 0 -12 1334.40 1305.07 394.91 o 8 0 -12 211.71 -152.96 329.36 o 10 0 -12 1232.26 1068.79 403.45 o 12 0 -12 869.06 779.40 391.19 o 14 0 -12 801.48 405.31 385.07 o 16 0 -12 39.59 -217.35 351.61 o 1 1 -12 1037.97 1434.14 522.07 o 2 1 -12 1078.57 1532.96 520.88 o 3 1 -12 849.14 1251.26 499.49 o 4 1 -12 155.57 428.17 293.29 o 5 1 -12 1394.91 1196.73 335.54 o 6 1 -12 223.91 -262.80 275.23 o 7 1 -12 825.02 689.54 320.21 o 8 1 -12 148.50 143.58 295.50 o 9 1 -12 325.55 134.09 245.46 o 10 1 -12 84.51 -168.01 230.83 o 11 1 -12 899.39 439.72 263.12 o 12 1 -12 308.42 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42857.85 43857.10 2823.47 o 8 1 2 5938.95 5300.52 315.90 o 9 1 2 46626.37 46882.25 2737.76 o 10 1 2 1133.49 1005.80 246.01 o 11 1 2 10881.59 11175.55 515.87 o 12 1 2 19575.10 22129.27 971.43 o 13 1 2 12840.43 14152.31 956.70 o 14 1 2 2394.65 2303.29 207.67 o 15 1 2 652.69 666.40 287.82 o 16 1 2 6771.21 7998.24 657.97 o 17 1 2 7119.41 7985.92 567.22 o 18 1 2 4096.18 3746.14 443.69 o 19 1 2 4769.18 4621.96 346.54 o 20 1 2 1870.01 2269.93 368.91 o 21 1 2 10311.00 10740.26 562.39 o 22 1 2 2288.48 1624.22 912.59 o 23 1 2 1526.20 1399.10 537.14 o 24 1 2 1126.90 884.83 226.69 o 25 1 2 829.09 690.92 173.12 o 26 1 2 633.77 176.50 192.86 o 27 1 2 1205.28 647.05 327.12 o 28 1 2 637.92 656.14 185.79 o 29 1 2 1186.70 678.57 191.29 o 30 1 2 495.21 313.30 181.46 o 31 1 2 504.24 477.96 188.96 o 32 1 2 705.28 550.19 189.31 o 33 1 2 792.87 531.07 229.47 o 34 1 2 507.68 185.09 181.19 o 35 1 2 2516.40 2206.33 272.15 o 36 1 2 286.82 402.80 219.94 o 37 1 2 366.79 500.65 256.93 o 38 1 2 569.28 976.58 266.83 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3902.25 465.89 o 27 2 2 827.14 1104.71 198.79 o 28 2 2 1082.60 1126.75 354.01 o 29 2 2 4602.45 4247.67 601.29 o 30 2 2 951.22 1114.06 206.58 o 31 2 2 1412.95 1032.56 207.75 o 32 2 2 989.04 1015.81 213.05 o 33 2 2 4208.86 3783.88 337.31 o 34 2 2 757.20 1048.54 266.16 o 35 2 2 47.42 -95.13 211.70 o 36 2 2 1164.58 900.92 258.71 o 37 2 2 1659.51 1230.33 280.95 o 38 2 2 466.10 492.42 235.64 o 39 2 2 332.96 186.48 237.53 o 40 2 2 350.28 320.90 231.63 o 41 2 2 445.57 605.70 255.61 o 1 3 2 1611.63 1421.74 161.26 o 2 3 2 11797.87 10773.44 562.99 o 3 3 2 23272.08 22512.21 1043.61 o 4 3 2 6634.92 6792.11 306.90 o 5 3 2 4378.22 4483.69 243.82 o 6 3 2 4092.54 3762.74 225.67 o 7 3 2 2301.02 2791.17 200.00 o 8 3 2 15135.06 13820.06 593.50 o 9 3 2 922.96 935.00 92.71 o 10 3 2 203.66 174.82 95.81 o 11 3 2 3685.53 4133.27 209.21 o 12 3 2 38153.96 38632.39 1257.38 o 13 3 2 1982.68 2225.06 159.54 o 14 3 2 5057.26 5342.95 258.76 o 15 3 2 1415.19 1417.86 143.35 o 16 3 2 17595.98 17677.95 690.53 o 17 3 2 3446.84 3498.28 574.55 o 18 3 2 3197.03 3775.20 269.06 o 19 3 2 3233.51 3489.77 341.48 o 20 3 2 15988.12 16519.95 619.67 o 21 3 2 803.26 1170.73 171.14 o 22 3 2 5659.43 5844.26 463.91 o 23 3 2 482.75 583.77 184.80 o 24 3 2 1511.16 1424.88 195.74 o 25 3 2 1767.79 1269.58 276.18 o 26 3 2 3508.57 3091.09 263.51 o 27 3 2 844.44 382.70 172.12 o 28 3 2 566.32 280.62 172.40 o 29 3 2 153.68 -148.37 152.36 o 30 3 2 328.18 48.18 159.62 o 31 3 2 793.22 365.08 179.48 o 32 3 2 1151.31 1255.28 258.59 o 33 3 2 1205.07 1268.72 406.86 o 34 3 2 591.17 485.51 281.30 o 35 3 2 106.82 356.53 215.62 o 36 3 2 695.66 362.83 222.99 o 37 3 2 810.91 1263.00 275.95 o 38 3 2 614.06 708.90 236.75 o 39 3 2 1.76 54.44 211.34 o 40 3 2 214.49 515.15 240.78 o 41 3 2 54.38 -38.59 223.79 o 0 4 2 91020.19 80995.84 5402.41 o 1 4 2 16765.02 15663.70 989.48 o 2 4 2 995.11 839.41 185.29 o 3 4 2 15842.91 14725.81 730.76 o 4 4 2 3552.02 3617.27 308.82 o 5 4 2 7893.38 6760.90 439.91 o 6 4 2 10886.75 9220.15 390.81 o 7 4 2 7882.55 7004.42 303.47 o 8 4 2 9883.23 9551.97 349.72 o 9 4 2 16486.77 16551.62 568.52 o 10 4 2 2410.32 2258.83 147.78 o 11 4 2 7829.31 7235.53 305.73 o 12 4 2 19776.50 19993.68 681.03 o 13 4 2 810.78 728.98 107.78 o 14 4 2 4265.99 4613.68 282.36 o 15 4 2 624.30 669.07 147.01 o 16 4 2 398.72 490.36 145.55 o 17 4 2 1437.36 1513.87 160.42 o 18 4 2 524.54 497.39 115.69 o 19 4 2 2469.40 2579.55 250.14 o 20 4 2 875.16 632.92 151.76 o 21 4 2 4945.25 5193.85 358.05 o 22 4 2 820.80 827.23 169.52 o 23 4 2 925.06 1290.36 231.42 o 24 4 2 2777.59 2492.22 240.33 o 25 4 2 6590.89 6882.58 673.89 o 26 4 2 1570.37 1787.35 328.21 o 27 4 2 113.61 38.16 162.64 o 28 4 2 2421.48 2136.55 325.65 o 29 4 2 660.80 572.55 195.03 o 30 4 2 1027.09 982.13 226.08 o 31 4 2 837.30 502.65 219.40 o 32 4 2 793.75 590.99 355.67 o 33 4 2 2046.94 1926.43 285.00 o 34 4 2 819.26 715.43 237.21 o 35 4 2 567.14 202.74 212.46 o 36 4 2 169.68 16.45 204.91 o 37 4 2 1592.93 1726.44 303.38 o 38 4 2 555.08 637.90 239.95 o 39 4 2 149.14 405.36 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1718.58 1456.63 373.27 o 32 5 2 1493.62 1741.63 628.74 o 33 5 2 941.50 984.58 274.19 o 34 5 2 78.91 -168.72 204.95 o 35 5 2 1437.58 1134.54 367.83 o 36 5 2 788.32 1043.01 269.81 o 37 5 2 161.96 238.50 223.29 o 38 5 2 424.89 493.53 239.00 o 39 5 2 936.36 944.20 276.16 o 40 5 2 72.67 -9.17 214.63 o 0 6 2 29692.57 23117.18 1568.04 o 1 6 2 2808.27 2539.96 262.02 o 2 6 2 2107.87 1728.10 341.59 o 3 6 2 1467.60 1512.81 331.51 o 4 6 2 21811.63 17998.60 942.91 o 5 6 2 3019.07 2904.93 288.71 o 6 6 2 20982.60 19836.53 1015.96 o 7 6 2 4085.55 4126.48 253.77 o 8 6 2 17297.19 15284.57 631.19 o 9 6 2 381.52 456.46 102.81 o 10 6 2 9239.37 8335.04 386.57 o 11 6 2 1840.65 1645.43 159.95 o 12 6 2 1689.16 1646.10 164.99 o 13 6 2 2376.94 2711.03 211.19 o 14 6 2 3811.45 3787.00 291.63 o 15 6 2 390.61 422.95 125.37 o 16 6 2 1124.59 1076.48 146.82 o 17 6 2 951.40 1129.29 155.30 o 18 6 2 1296.89 1515.02 221.57 o 19 6 2 2306.25 2054.60 201.05 o 20 6 2 1031.32 1048.37 187.03 o 21 6 2 2392.06 2306.03 223.67 o 22 6 2 5774.16 5942.55 383.34 o 23 6 2 59.46 214.32 147.43 o 24 6 2 2608.75 3103.15 312.81 o 25 6 2 611.28 762.87 220.68 o 26 6 2 5626.79 5860.92 451.78 o 27 6 2 803.14 503.38 210.75 o 28 6 2 2121.51 2397.22 300.54 o 29 6 2 183.70 71.11 192.88 o 30 6 2 1144.08 1137.57 254.45 o 31 6 2 131.56 88.71 188.20 o 32 6 2 1735.92 1586.86 536.28 o 33 6 2 103.01 175.23 204.77 o 34 6 2 630.14 540.43 239.14 o 35 6 2 35.40 36.89 208.94 o 36 6 2 2361.35 2603.02 404.91 o 37 6 2 86.53 162.08 210.72 o 38 6 2 627.48 818.61 260.87 o 39 6 2 40.72 114.84 290.23 o 1 7 2 10521.00 9508.06 574.88 o 2 7 2 11580.17 10431.43 594.25 o 3 7 2 3352.19 3062.46 310.72 o 4 7 2 178.12 13.08 228.15 o 5 7 2 7657.86 6809.16 654.19 o 6 7 2 393.36 383.19 157.48 o 7 7 2 4855.52 4443.69 572.26 o 8 7 2 1102.54 1120.64 138.90 o 9 7 2 4796.63 4526.08 284.25 o 10 7 2 875.78 947.65 135.89 o 11 7 2 93.40 87.26 95.63 o 12 7 2 5058.75 5114.94 399.91 o 13 7 2 6037.61 5086.14 320.77 o 14 7 2 2136.77 2292.56 208.96 o 15 7 2 399.84 464.67 135.47 o 16 7 2 6613.19 6692.56 383.71 o 17 7 2 4385.84 4795.53 468.66 o 18 7 2 1203.86 1371.97 194.59 o 19 7 2 2622.62 2602.80 250.18 o 20 7 2 1520.07 1517.97 209.70 o 21 7 2 2520.63 3060.49 283.16 o 22 7 2 757.60 938.07 216.48 o 23 7 2 2937.70 2999.74 323.65 o 24 7 2 1013.09 1389.46 250.19 o 25 7 2 1995.37 2320.09 311.76 o 26 7 2 1092.73 658.45 213.29 o 27 7 2 5026.62 4573.66 412.58 o 28 7 2 2367.88 2253.72 302.74 o 29 7 2 1342.02 1084.20 248.38 o 30 7 2 1796.27 2124.03 303.46 o 31 7 2 4571.54 4762.83 435.43 o 32 7 2 420.23 206.77 221.65 o 33 7 2 358.01 300.09 223.67 o 34 7 2 340.63 380.55 223.66 o 35 7 2 1458.88 953.66 409.82 o 36 7 2 13.25 10.37 192.20 o 37 7 2 109.74 204.31 225.47 o 38 7 2 142.56 289.86 217.58 o 0 8 2 4242.26 3990.68 536.96 o 1 8 2 10913.39 9719.90 593.57 o 2 8 2 2464.18 2424.78 296.10 o 3 8 2 12568.53 10677.22 643.40 o 4 8 2 7757.64 7222.71 1017.21 o 5 8 2 15003.71 13910.16 776.28 o 6 8 2 5169.84 4040.19 384.12 o 7 8 2 6913.30 6792.66 502.93 o 8 8 2 962.66 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721.60 499.73 191.90 o 5 9 2 469.88 447.57 268.48 o 6 9 2 1051.74 971.65 227.27 o 7 9 2 567.19 429.49 198.46 o 8 9 2 28.07 -81.00 105.64 o 9 9 2 4098.53 3805.41 281.54 o 10 9 2 2969.32 2947.09 243.64 o 11 9 2 1533.29 1532.20 190.74 o 12 9 2 6741.57 6433.70 390.98 o 13 9 2 85.22 198.91 174.75 o 14 9 2 1297.30 1654.75 290.20 o 15 9 2 419.80 519.84 156.19 o 16 9 2 12421.51 12322.01 583.07 o 17 9 2 1013.59 1020.01 272.50 o 18 9 2 1078.21 961.97 268.17 o 19 9 2 1343.76 1202.62 296.48 o 20 9 2 4680.83 4386.26 490.10 o 21 9 2 651.34 785.39 271.71 o 22 9 2 1032.33 1177.43 286.68 o 23 9 2 279.29 366.93 244.53 o 24 9 2 5636.30 5576.48 567.65 o 25 9 2 1396.06 1788.44 337.77 o 26 9 2 2481.91 3530.56 457.96 o 27 9 2 469.21 761.79 289.98 o 28 9 2 2318.76 2614.33 413.97 o 29 9 2 25.76 213.17 245.69 o 30 9 2 1666.72 1481.93 346.01 o 31 9 2 187.74 -123.05 232.59 o 32 9 2 733.11 398.79 287.10 o 33 9 2 43.56 -168.76 235.03 o 34 9 2 524.53 723.82 323.43 o 35 9 2 21.92 -5.94 254.60 o 0 10 2 6929.96 5094.85 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13 2 771.01 828.01 268.24 o 3 13 2 1230.38 1420.86 316.41 o 4 13 2 139.99 -56.63 205.31 o 5 13 2 3013.11 3690.51 576.04 o 6 13 2 164.66 493.27 237.81 o 7 13 2 1323.37 1337.60 221.89 o 8 13 2 444.12 269.29 163.23 o 9 13 2 2174.43 2121.60 263.73 o 10 13 2 279.26 519.92 248.23 o 11 13 2 738.42 1029.91 432.34 o 12 13 2 1192.59 1222.00 313.99 o 13 13 2 2156.77 2346.53 388.25 o 14 13 2 270.44 329.84 245.29 o 15 13 2 426.72 108.64 233.06 o 16 13 2 1272.33 1275.23 536.96 o 17 13 2 1355.68 953.07 383.19 o 18 13 2 183.50 -7.36 235.34 o 19 13 2 579.75 906.14 304.25 o 20 13 2 614.66 982.83 318.13 o 21 13 2 485.95 412.55 269.74 o 22 13 2 333.43 639.24 296.46 o 23 13 2 697.95 537.81 540.75 o 24 13 2 436.31 785.25 413.44 o 25 13 2 723.30 769.82 320.85 o 26 13 2 607.44 735.63 323.54 o 0 14 2 2907.41 3143.63 587.38 o 1 14 2 1537.08 1257.36 309.04 o 2 14 2 239.95 -22.56 215.49 o 3 14 2 594.69 977.56 297.55 o 4 14 2 904.49 870.21 296.32 o 5 14 2 1648.74 1674.28 341.57 o 6 14 2 58.52 127.57 158.39 o 7 14 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620.16 426.04 o 17 3 11 213.00 186.55 390.75 o 18 3 11 1584.45 -242.01 363.02 o 19 3 11 45.36 98.32 400.83 o 20 3 11 80.02 249.57 421.00 o 21 3 11 128.68 375.13 298.48 o 22 3 11 469.83 162.64 297.68 o 14 4 11 150.31 327.72 385.71 o 15 4 11 182.12 236.97 403.35 o 16 4 11 297.94 -284.87 355.45 o 17 4 11 323.66 -52.94 380.66 o 18 4 11 20.92 572.26 431.08 o 19 4 11 16.86 -178.99 365.54 o 20 4 11 23.00 -340.33 327.72 o 21 4 11 543.49 478.98 451.25 o 14 5 11 295.76 -466.38 350.41 o 15 5 11 1385.32 -128.57 395.79 o 16 5 11 446.75 -113.44 383.19 o 17 5 11 207.53 262.18 398.31 o 18 5 11 698.41 110.92 403.35 o 19 5 11 1030.67 -20.17 410.92 o 13 6 11 2.03 395.79 448.73 o 14 6 11 102.23 -93.28 395.79 o 15 6 11 123.85 201.68 413.44 o 16 6 11 1229.77 -7.56 395.79 o 17 6 11 39.11 -393.27 385.71 o 18 6 11 258.45 88.23 421.00 o 12 7 11 834.78 32.77 393.27 o 13 7 11 564.27 819.31 458.81 o 14 7 11 510.00 -57.98 405.87 o 15 7 11 874.16 -342.85 398.31 o 12 8 11 179.02 -495.37 330.25 o