#------------------------------------------------------------------------------ #$Date: 2019-11-23 07:39:55 +0200 (Sat, 23 Nov 2019) $ #$Revision: 232453 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108562.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_2108562 _cell_angle_alpha 90.000 _cell_angle_beta 97.006 _cell_angle_gamma 90.000 _cell_length_a 17.6062 _cell_length_b 7.9689 _cell_length_c 42.5677 _exptl_crystal_F_000 2496.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file aw5030RSV-2AZPYsup8.hkl _cod_data_source_block RSV-2AZPY _shelx_title ' mo_20180615_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1034.23 _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' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 42.04 -35.73 35.73 o 4 0 0 1069638.00 1088806.38 52803.65 o 6 0 0 20100.33 16809.10 2428.30 o 8 0 0 112036.79 115403.28 5630.73 o 10 0 0 13352.15 12849.82 692.21 o 12 0 0 46333.10 39620.09 3943.25 o 14 0 0 5031.25 4480.24 459.41 o 16 0 0 6400.94 5680.22 661.77 o 18 0 0 3054.07 2838.92 336.37 o 20 0 0 3297.38 2734.57 448.47 o 1 1 0 397.59 440.06 49.79 o 3 1 0 17377.65 16081.31 561.90 o 5 1 0 1124.96 1333.67 93.04 o 7 1 0 565.41 567.46 105.78 o 9 1 0 2341.74 2245.95 134.25 o 11 1 0 90.23 159.87 67.76 o 13 1 0 104.84 42.59 61.56 o 15 1 0 3.84 279.11 116.78 o 17 1 0 33.33 194.12 100.18 o 19 1 0 30.62 46.26 123.45 o 0 2 0 62171.10 57164.40 2792.14 o 2 2 0 125.26 163.00 52.90 o 4 2 0 9387.78 8870.09 326.35 o 6 2 0 791.60 886.45 69.86 o 8 2 0 4568.42 4716.21 281.45 o 10 2 0 935.18 1139.40 102.78 o 12 2 0 748.09 756.67 122.00 o 14 2 0 1489.21 1580.63 164.20 o 16 2 0 89.87 244.77 127.83 o 18 2 0 2.76 35.24 130.68 o 20 2 0 146.53 -103.19 131.04 o 1 3 0 12555.26 13115.01 962.57 o 3 3 0 6786.84 2382.44 421.12 o 5 3 0 575.06 571.96 69.69 o 7 3 0 8306.89 8109.64 374.90 o 9 3 0 5612.71 6294.87 271.06 o 11 3 0 325.93 596.39 107.36 o 13 3 0 685.41 848.81 174.29 o 15 3 0 407.59 458.79 164.86 o 17 3 0 98.67 323.21 141.95 o 19 3 0 116.47 313.99 160.61 o 0 4 0 4067.82 2625.19 262.52 o 2 4 0 125.87 40.42 88.70 o 4 4 0 9253.81 10521.51 466.72 o 6 4 0 1357.49 1248.85 166.16 o 8 4 0 9130.88 9159.97 432.07 o 10 4 0 49.86 79.57 79.34 o 12 4 0 2199.28 2291.69 222.45 o 14 4 0 204.86 236.49 125.80 o 16 4 0 337.44 445.71 151.71 o 18 4 0 63.00 35.45 134.92 o 1 5 0 756.62 831.20 117.45 o 3 5 0 1818.14 1826.33 197.12 o 5 5 0 1156.35 1200.56 124.76 o 7 5 0 416.96 456.88 147.67 o 9 5 0 252.31 236.15 251.58 o 11 5 0 65.19 123.47 130.75 o 13 5 0 87.08 -102.81 176.87 o 15 5 0 14.27 158.47 176.64 o 17 5 0 61.48 225.37 166.56 o 0 6 0 10.62 360.96 207.83 o 2 6 0 12.34 -23.99 118.21 o 4 6 0 2.72 116.96 88.77 o 6 6 0 53.81 376.28 152.38 o 8 6 0 90.84 162.21 158.42 o 10 6 0 11.23 -142.20 142.20 o 12 6 0 64.39 111.54 131.70 o 14 6 0 7.39 65.69 132.89 o 16 6 0 87.62 144.62 155.09 o 1 7 0 71.22 -76.57 185.95 o 3 7 0 245.94 426.59 240.64 o 5 7 0 170.97 120.32 146.35 o 7 7 0 38.08 105.07 144.53 o 9 7 0 11.49 -130.81 130.81 o 11 7 0 200.88 83.12 209.87 o 13 7 0 10.01 -32.94 136.67 o 2 8 0 0.94 153.14 229.70 o 4 8 0 91.82 229.70 240.64 o 6 8 0 163.35 552.38 193.36 o 8 8 0 56.40 -82.04 154.69 o 10 8 0 64.47 146.06 191.72 o 3 9 0 7.52 -10.94 273.46 o 5 9 0 30.92 164.07 262.52 o -19 1 1 9.97 7.08 123.43 o -17 1 1 5.62 133.45 102.52 o -15 1 1 84.70 26.99 104.20 o -13 1 1 29.67 73.98 58.74 o -11 1 1 1650.52 1861.92 157.63 o -9 1 1 49.00 1.44 49.58 o -7 1 1 2390.14 3004.44 169.57 o -5 1 1 8.12 -9.01 19.40 o -3 1 1 18264.19 18371.17 736.70 o -1 1 1 632.89 569.78 31.84 o 1 1 1 4706.21 4189.91 224.30 o 3 1 1 1659.36 1425.39 101.80 o 5 1 1 10380.89 9644.49 315.75 o 7 1 1 983.52 1074.70 69.45 o 9 1 1 9226.17 9996.47 390.96 o 11 1 1 2170.60 2083.89 140.62 o 13 1 1 1486.59 1335.85 150.82 o 15 1 1 5234.96 5203.92 275.09 o 17 1 1 1408.97 1410.40 158.96 o 19 1 1 554.96 516.51 165.57 o -20 2 1 55.08 211.49 144.81 o -18 2 1 12.07 -83.01 122.10 o -16 2 1 439.58 334.57 135.50 o -14 2 1 1667.41 1877.12 156.62 o -12 2 1 23.20 44.78 77.06 o -10 2 1 2905.14 2961.00 164.85 o -8 2 1 2983.82 3016.87 153.18 o -6 2 1 100.49 108.55 37.29 o -4 2 1 4744.92 3793.51 284.40 o -2 2 1 7875.43 7512.19 323.64 o 0 2 1 6532.74 5948.92 228.20 o 2 2 1 17996.39 16172.68 819.86 o 4 2 1 10821.63 10765.66 448.12 o 6 2 1 1083.91 1001.66 75.75 o 8 2 1 1222.94 1389.52 89.29 o 10 2 1 2814.89 2655.39 178.25 o 12 2 1 2475.42 2448.35 247.07 o 14 2 1 1787.75 1849.66 165.04 o 16 2 1 130.76 180.39 123.45 o 18 2 1 29.20 10.27 126.89 o 20 2 1 39.49 131.64 143.66 o -19 3 1 1.24 -126.74 126.74 o -17 3 1 1530.61 1530.94 250.18 o -15 3 1 128.18 156.34 117.31 o -13 3 1 5015.70 5246.04 332.29 o -11 3 1 2937.80 3053.63 175.22 o -9 3 1 1932.54 2169.18 132.82 o -7 3 1 1526.25 1806.07 133.77 o -5 3 1 7027.83 6615.14 394.23 o -3 3 1 1942.24 1120.65 306.27 o -1 3 1 1809.83 1594.88 355.23 o 1 3 1 10686.50 7197.39 557.85 o 3 3 1 2064.77 701.92 103.91 o 5 3 1 58.97 131.91 52.33 o 7 3 1 1449.17 1429.83 92.08 o 9 3 1 4649.17 4412.09 178.20 o 11 3 1 40.39 176.07 77.36 o 13 3 1 78.12 40.40 97.47 o 15 3 1 752.95 625.41 237.65 o 17 3 1 260.88 245.25 146.49 o 19 3 1 49.50 45.04 140.95 o -18 4 1 7.03 18.33 149.93 o -16 4 1 0.02 136.76 132.90 o -14 4 1 334.68 619.58 165.92 o -12 4 1 78.25 191.22 116.51 o -10 4 1 35.18 26.59 122.29 o -8 4 1 1443.12 1404.81 202.36 o -6 4 1 356.83 735.04 218.77 o -4 4 1 1473.54 1284.53 160.97 o -2 4 1 1031.35 945.91 135.19 o 0 4 1 773.67 848.27 184.21 o 2 4 1 65.58 207.83 92.81 o 4 4 1 10143.63 11140.22 492.01 o 6 4 1 2620.48 2577.43 209.78 o 8 4 1 8898.96 9865.75 389.67 o 10 4 1 394.61 285.56 205.98 o 12 4 1 410.97 502.76 131.97 o 14 4 1 416.84 270.18 126.99 o 16 4 1 284.71 165.13 136.10 o 18 4 1 46.15 22.97 207.83 o -17 5 1 0.51 -188.27 205.71 o -15 5 1 17.38 58.85 134.12 o -13 5 1 229.45 118.85 128.23 o -11 5 1 42.87 -50.86 97.17 o -9 5 1 36.86 17.32 213.30 o -7 5 1 8.11 141.88 128.78 o -5 5 1 460.03 407.83 87.49 o -3 5 1 45.93 139.67 99.66 o -1 5 1 282.67 288.63 119.70 o 1 5 1 193.76 313.98 93.04 o 3 5 1 280.09 298.98 115.25 o 5 5 1 192.10 116.14 93.80 o 7 5 1 119.78 344.84 141.54 o 9 5 1 3.62 -55.98 125.45 o 11 5 1 696.74 599.02 155.30 o 13 5 1 8.49 1.04 117.14 o 15 5 1 275.62 378.55 148.43 o 17 5 1 12.04 -78.41 130.30 o -16 6 1 7.96 70.36 148.52 o -14 6 1 45.16 23.90 139.05 o -12 6 1 140.24 76.57 118.78 o -10 6 1 73.99 -71.23 157.29 o -8 6 1 973.87 1214.98 388.31 o -6 6 1 595.23 757.93 170.16 o -4 6 1 1522.63 1650.07 216.15 o -2 6 1 501.61 437.53 229.70 o 0 6 1 358.05 410.19 146.96 o 2 6 1 168.53 -21.88 116.02 o 4 6 1 193.14 228.92 96.27 o 6 6 1 13.18 -115.25 115.25 o 8 6 1 10.24 103.77 147.14 o 10 6 1 2.20 -36.16 235.17 o 12 6 1 8.51 2.50 128.66 o 14 6 1 3.59 118.15 141.05 o 16 6 1 65.11 103.68 145.27 o -13 7 1 107.27 263.78 161.60 o -11 7 1 0.00 -14.23 188.98 o -9 7 1 17.42 56.22 175.01 o -7 7 1 1.74 131.26 146.96 o -5 7 1 514.44 350.03 162.43 o -3 7 1 202.09 -32.81 207.83 o -1 7 1 26.70 131.26 196.89 o 1 7 1 154.79 514.10 240.64 o 3 7 1 1281.46 1164.00 207.12 o 5 7 1 187.75 425.13 185.95 o 7 7 1 605.29 147.41 161.87 o 9 7 1 92.53 103.91 162.43 o 11 7 1 95.89 263.36 295.33 o 13 7 1 19.96 -66.48 131.13 o -10 8 1 2.94 257.98 199.66 o -8 8 1 272.39 534.58 224.23 o -6 8 1 54.75 273.46 251.58 o -4 8 1 583.78 251.58 240.64 o -2 8 1 70.37 -98.44 218.77 o 2 8 1 26.68 76.57 229.70 o 4 8 1 1164.14 1465.73 371.90 o 6 8 1 4.20 210.43 175.01 o 8 8 1 673.14 638.37 415.65 o 10 8 1 2.20 175.01 344.56 o -5 9 1 21.44 251.58 273.46 o -3 9 1 14.33 -218.77 218.77 o 3 9 1 47.55 -229.70 229.70 o 5 9 1 88.75 448.47 262.52 o -20 0 2 2613.14 2362.67 404.72 o -18 0 2 6686.05 6255.29 474.50 o -16 0 2 494.29 676.63 175.89 o -14 0 2 20758.15 13005.63 1061.01 o -12 0 2 2278.72 2307.98 317.21 o -10 0 2 67518.05 67217.97 3318.09 o -8 0 2 2136.36 2097.46 177.89 o -6 0 2 217312.02 214346.72 14722.93 o -4 0 2 2158.95 1442.07 568.79 o -2 0 2 39606.08 35141.64 1397.76 o 2 0 2 65325.25 59619.66 1834.41 o 4 0 2 15805.64 15036.74 614.59 o 6 0 2 67529.24 60590.13 4681.59 o 8 0 2 4623.57 4653.68 297.70 o 10 0 2 8651.45 8907.24 546.91 o 12 0 2 5338.83 5124.59 351.86 o 14 0 2 928.55 1111.12 197.12 o 16 0 2 2886.04 3234.00 957.10 o 18 0 2 265.61 376.74 162.95 o 20 0 2 651.78 659.94 437.53 o -19 1 2 64.24 68.78 114.47 o -17 1 2 47.16 1.96 95.12 o -15 1 2 157.63 267.35 94.00 o -13 1 2 35.76 85.58 55.56 o -11 1 2 1662.71 1789.04 247.87 o -9 1 2 785.50 936.96 105.87 o -7 1 2 7834.46 7203.24 325.50 o -5 1 2 8.21 -5.16 53.68 o -3 1 2 9094.31 8096.23 421.48 o -1 1 2 259.89 219.14 26.95 o 1 1 2 363.04 362.44 147.67 o 3 1 2 17471.45 16513.10 578.35 o 5 1 2 16.26 -19.13 54.97 o 7 1 2 2.10 132.39 41.13 o 9 1 2 1925.45 1951.71 126.29 o 11 1 2 138.14 324.56 78.51 o 13 1 2 3327.34 3409.58 394.70 o 15 1 2 2153.41 2347.96 205.49 o 17 1 2 1341.60 1583.06 168.00 o 19 1 2 381.16 339.37 185.70 o -20 2 2 4.97 55.79 142.67 o -18 2 2 3.45 26.83 142.97 o -16 2 2 105.48 -65.90 139.16 o -14 2 2 876.72 883.86 118.72 o -12 2 2 139.63 81.42 89.99 o -10 2 2 3120.92 2784.84 156.52 o -8 2 2 620.03 698.67 76.80 o -6 2 2 82.95 61.30 35.97 o -4 2 2 531.96 344.48 153.14 o -2 2 2 16021.69 15543.03 635.39 o 0 2 2 873.07 1218.42 99.54 o 2 2 2 102.49 77.42 59.10 o 4 2 2 11532.95 11566.83 591.65 o 6 2 2 7805.23 6726.91 740.46 o 8 2 2 3762.32 4057.60 193.56 o 10 2 2 627.78 534.84 96.64 o 12 2 2 1626.38 1715.21 163.41 o 14 2 2 243.12 348.60 102.85 o 16 2 2 541.46 190.09 194.97 o 18 2 2 178.86 161.77 133.50 o 20 2 2 0.00 64.63 249.85 o -19 3 2 7.82 -84.62 142.00 o -17 3 2 2632.73 2513.69 261.47 o -15 3 2 1707.05 1980.32 217.75 o -13 3 2 11839.24 11911.95 742.55 o -11 3 2 2456.51 2638.22 162.78 o -9 3 2 1840.52 2216.65 175.92 o -7 3 2 6207.37 5870.36 397.86 o -5 3 2 1253.90 1494.34 158.42 o -3 3 2 8257.50 4903.25 1055.54 o -1 3 2 684.81 396.58 74.97 o 1 3 2 2015.53 2045.67 207.83 o 3 3 2 621.17 216.19 76.57 o 5 3 2 75.45 97.83 52.82 o 7 3 2 8442.07 7667.10 302.05 o 9 3 2 86.72 178.41 45.86 o 11 3 2 1796.33 1849.73 163.11 o 13 3 2 92.03 -73.45 90.31 o 15 3 2 303.64 292.18 126.26 o 17 3 2 0.34 -5.20 124.68 o 19 3 2 1.83 43.75 162.43 o -18 4 2 1380.66 1406.57 336.22 o -16 4 2 535.13 840.78 173.34 o -14 4 2 2452.10 2747.14 363.14 o -12 4 2 1867.78 2093.67 210.59 o -10 4 2 1635.79 1706.15 224.23 o -8 4 2 391.59 428.99 123.03 o -6 4 2 2882.98 3699.17 278.12 o -4 4 2 210.82 191.22 60.92 o -2 4 2 10094.98 10331.71 568.45 o 0 4 2 42.98 63.21 74.20 o 2 4 2 4754.38 4839.33 305.44 o 4 4 2 7473.15 6774.82 325.50 o 6 4 2 698.15 850.85 97.71 o 8 4 2 7610.37 7828.47 317.48 o 10 4 2 256.58 99.84 120.85 o 12 4 2 31.60 67.81 103.72 o 14 4 2 183.54 176.22 127.71 o 16 4 2 168.61 176.09 151.86 o 18 4 2 99.04 -58.05 130.73 o -17 5 2 5.36 26.16 145.75 o -15 5 2 127.56 136.17 140.19 o -13 5 2 292.08 263.21 134.97 o -11 5 2 8.03 105.37 110.05 o -9 5 2 174.89 10.94 371.90 o -7 5 2 95.06 149.60 128.78 o -5 5 2 1375.69 1469.41 164.14 o -3 5 2 229.32 336.17 125.79 o -1 5 2 1598.91 2242.37 228.07 o 1 5 2 24.35 15.91 140.63 o 3 5 2 880.38 1342.98 371.90 o 5 5 2 0.59 56.58 100.10 o 7 5 2 1445.42 1506.08 143.58 o 9 5 2 3.97 187.68 141.54 o 11 5 2 624.05 715.12 148.43 o 13 5 2 16.46 160.15 128.28 o 15 5 2 61.08 -116.67 116.67 o 17 5 2 169.31 287.12 301.01 o -16 6 2 68.75 354.13 185.15 o -14 6 2 4.71 322.76 149.21 o -12 6 2 27.22 12.40 118.00 o -10 6 2 178.35 250.34 165.46 o -8 6 2 908.05 768.35 218.77 o -6 6 2 878.84 1071.22 193.36 o -4 6 2 1948.10 1933.94 243.55 o -2 6 2 356.48 350.03 207.83 o 0 6 2 675.39 903.76 180.65 o 2 6 2 47.27 -50.17 164.07 o 4 6 2 276.63 321.67 110.12 o 6 6 2 4.50 -116.02 116.02 o 8 6 2 19.78 113.87 218.77 o 10 6 2 15.65 -136.73 136.73 o 12 6 2 110.52 22.63 162.25 o 14 6 2 0.00 68.42 130.31 o -13 7 2 437.54 313.13 154.83 o -11 7 2 0.00 27.79 158.66 o -9 7 2 333.32 83.28 169.63 o -7 7 2 490.11 421.12 170.16 o -5 7 2 1787.29 1378.99 415.65 o -3 7 2 1944.17 1925.14 360.96 o -1 7 2 911.06 787.56 262.52 o 1 7 2 1421.31 1257.90 328.15 o 3 7 2 1.06 133.76 133.87 o 5 7 2 764.53 909.26 218.77 o 7 7 2 19.47 91.67 161.87 o 9 7 2 73.17 137.64 183.70 o 11 7 2 16.40 260.24 183.70 o 13 7 2 1.93 75.47 130.31 o -10 8 2 6.91 -73.44 183.76 o -8 8 2 549.03 363.54 196.21 o -6 8 2 0.08 54.69 207.83 o -4 8 2 713.85 459.41 273.46 o -2 8 2 0.26 -207.83 207.83 o 2 8 2 19.40 535.98 262.52 o 4 8 2 576.84 415.65 251.58 o 6 8 2 235.72 425.75 199.32 o 8 8 2 301.19 248.79 181.64 o 10 8 2 52.85 -28.44 182.02 o -5 9 2 186.71 120.32 251.58 o -3 9 2 5.32 -142.20 240.64 o 3 9 2 1.94 503.16 317.21 o 5 9 2 90.21 492.22 306.27 o -19 1 3 712.51 476.63 153.21 o -17 1 3 26.02 33.44 94.66 o -15 1 3 7225.39 6519.79 315.27 o -13 1 3 256.49 87.63 59.99 o -11 1 3 4152.60 4397.96 213.84 o -9 1 3 50717.88 50519.88 2043.92 o -7 1 3 2565.65 2283.48 224.19 o -5 1 3 95256.29 93670.23 2886.11 o -3 1 3 6607.09 5942.50 317.12 o -1 1 3 12193.97 11468.80 572.36 o 1 1 3 0.54 -28.13 28.13 o 3 1 3 123230.97 118028.98 4041.69 o 5 1 3 440.11 637.13 65.36 o 7 1 3 9117.87 9587.77 324.42 o 9 1 3 168.44 168.72 65.46 o 11 1 3 12924.35 12782.02 501.69 o 13 1 3 4424.81 3955.97 223.56 o 15 1 3 25365.65 23436.56 894.14 o 17 1 3 3431.99 2818.92 224.27 o 19 1 3 1284.42 824.17 263.87 o -20 2 3 238.03 -136.34 136.34 o -18 2 3 188.00 323.74 156.23 o -16 2 3 0.21 241.42 134.64 o -14 2 3 410.88 522.74 100.88 o -12 2 3 0.06 -36.40 118.41 o -10 2 3 9.46 -61.66 63.15 o -8 2 3 0.74 100.84 69.47 o -6 2 3 2326.64 2388.97 181.64 o -4 2 3 1061.65 1312.59 175.01 o -2 2 3 3.86 -8.95 36.31 o 0 2 3 28521.25 29157.62 1174.60 o 2 2 3 948.86 1059.27 83.15 o 4 2 3 3481.16 3771.67 176.60 o 6 2 3 8177.01 8497.69 367.71 o 8 2 3 263.65 343.07 49.67 o 10 2 3 3.17 -43.64 43.64 o 12 2 3 480.27 561.49 113.69 o 14 2 3 114.93 288.36 100.28 o 16 2 3 144.83 50.12 116.51 o 18 2 3 118.32 116.79 160.68 o 20 2 3 133.85 41.60 139.65 o -19 3 3 7.03 -24.22 141.76 o -17 3 3 990.98 1379.74 201.47 o -15 3 3 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