#------------------------------------------------------------------------------ #$Date: 2016-04-06 22:07:34 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181919 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/05/2300503.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2300503 _cell_angle_alpha 90.000 _cell_angle_beta 92.628 _cell_angle_gamma 90.000 _cell_length_a 54.6951 _cell_length_b 9.8891 _cell_length_c 16.8770 _exptl_crystal_F_000 3520.00 _reflns_d_resolution_high 0.8577 _cod_data_source_file gj5133Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dm13559 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1203.01 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 120121.05 75719.91 10250.82 o 4 0 0 3542.31 6586.95 900.95 o 6 0 0 139306.41 167977.28 22723.98 o 8 0 0 13756.07 11211.83 1521.61 o 10 0 0 54873.82 79483.89 10771.37 o 12 0 0 11430.36 12772.57 1091.92 o 14 0 0 9992.83 21630.13 1813.53 o 16 0 0 1.40 768.13 96.10 o 18 0 0 6939.30 8828.81 764.84 o 20 0 0 17517.07 16296.93 1404.60 o 22 0 0 152323.63 149166.41 12704.45 o 24 0 0 1764.43 9429.95 1041.10 o 26 0 0 27946.62 45003.10 3471.87 o 28 0 0 41529.12 35357.32 3844.06 o 30 0 0 15966.77 18228.73 2782.94 o 34 0 0 25639.67 29250.87 4925.20 o 36 0 0 18795.83 22623.88 3864.08 o 38 0 0 35705.91 33655.52 5686.00 o 40 0 0 819.32 1181.25 600.63 o 42 0 0 2118.59 1664.40 262.16 o 44 0 0 927.56 1323.87 194.89 o 46 0 0 2823.35 2712.53 650.69 o 48 0 0 3614.71 2411.31 273.62 o 50 0 0 2805.08 1711.76 240.25 o 52 0 0 1158.82 1501.58 340.36 o 54 0 0 382.20 480.51 260.27 o 56 0 0 466.32 80.08 240.25 o 58 0 0 1805.81 1661.75 360.38 o 60 0 0 2399.62 1741.84 360.38 o 62 0 0 112.98 380.40 220.23 o 1 1 0 12177.43 6455.53 629.55 o 3 1 0 852.59 958.75 430.45 o 5 1 0 469.55 202.61 60.06 o 9 1 0 109433.73 131173.05 9438.59 o 11 1 0 7225.66 11083.98 2111.22 o 13 1 0 303253.19 355000.66 21353.52 o 15 1 0 111747.36 113420.22 6835.22 o 17 1 0 66212.01 76467.41 4562.43 o 19 1 0 198880.52 187701.52 11150.12 o 21 1 0 13122.32 7997.30 947.85 o 23 1 0 120924.27 112582.43 6754.58 o 25 1 0 13499.11 10228.14 942.08 o 27 1 0 1481.06 1465.59 257.19 o 29 1 0 11210.59 8085.27 642.75 o 31 1 0 475.31 1050.23 308.89 o 33 1 0 2012.43 1952.20 225.87 o 35 1 0 5357.53 5074.71 570.60 o 37 1 0 9814.87 8923.92 1731.83 o 39 1 0 77.19 500.53 520.55 o 41 1 0 4963.80 3577.25 470.50 o 43 1 0 12.95 0.00 82.92 o 45 1 0 6737.10 5754.78 408.89 o 47 1 0 24184.23 22298.80 1060.81 o 49 1 0 3777.70 3961.46 446.20 o 51 1 0 5969.25 6133.50 461.19 o 53 1 0 166.58 252.80 137.75 o 55 1 0 3414.56 4476.73 412.44 o 57 1 0 745.21 1417.60 320.34 o 59 1 0 1197.71 1485.42 230.71 o 61 1 0 1453.29 1301.37 300.32 o 63 1 0 108.26 200.21 200.21 o 0 2 0 127042.99 86531.33 11732.38 o 2 2 0 32139.95 17579.24 2172.29 o 4 2 0 46401.01 40921.89 14265.05 o 6 2 0 68005.15 66472.20 4724.70 o 10 2 0 70474.85 92007.20 6603.69 o 12 2 0 43.22 2207.51 730.23 o 14 2 0 46318.17 66370.05 9029.53 o 16 2 0 12805.18 13392.13 3161.27 o 18 2 0 8.96 1635.48 454.50 o 20 2 0 887.73 925.83 114.22 o 22 2 0 1029.79 382.65 178.79 o 24 2 0 2781.35 12535.94 946.19 o 26 2 0 5212.48 7999.96 642.19 o 28 2 0 5393.33 4456.82 799.38 o 30 2 0 23800.17 26221.96 2009.08 o 32 2 0 53439.99 50860.68 4630.77 o 34 2 0 1570.52 1620.77 840.89 o 36 2 0 31261.79 29082.63 2680.32 o 38 2 0 25552.79 18170.06 2602.75 o 40 2 0 524.64 1049.09 568.17 o 42 2 0 13384.01 10605.91 886.41 o 44 2 0 1779.28 2091.67 221.18 o 46 2 0 9874.17 9430.88 1415.59 o 48 2 0 661.34 934.61 155.53 o 50 2 0 732.07 770.99 199.23 o 52 2 0 970.38 1286.78 263.74 o 54 2 0 2992.60 3183.51 325.58 o 56 2 0 841.15 226.61 153.08 o 58 2 0 1452.35 1665.83 225.65 o 60 2 0 1590.69 1618.54 580.61 o 62 2 0 426.55 923.81 530.56 o 1 3 0 538.07 503.87 200.21 o 3 3 0 174.15 1280.83 297.17 o 5 3 0 5319.72 2963.13 520.55 o 7 3 0 39410.05 21402.59 2963.13 o 9 3 0 42941.79 29833.62 6707.08 o 13 3 0 65699.28 79592.75 15330.05 o 15 3 0 15228.34 16749.71 1211.03 o 17 3 0 36132.47 44979.47 7240.87 o 19 3 0 35299.18 37501.30 2446.60 o 21 3 0 15520.67 17460.13 5012.01 o 23 3 0 84643.67 83464.73 8164.71 o 25 3 0 52094.54 52777.72 3943.21 o 27 3 0 784.73 1755.51 531.75 o 29 3 0 12335.13 10868.95 834.29 o 31 3 0 22.86 402.99 178.72 o 33 3 0 1461.56 1181.36 210.22 o 35 3 0 506.62 428.45 280.30 o 37 3 0 19.42 197.35 153.57 o 39 3 0 8415.24 6637.67 609.75 o 41 3 0 6332.15 4913.70 373.21 o 43 3 0 3032.45 2376.44 1070.36 o 45 3 0 12860.39 10612.08 901.62 o 47 3 0 849.09 1304.53 272.55 o 49 3 0 3575.34 2261.36 782.84 o 51 3 0 5299.95 5887.04 826.72 o 53 3 0 84.95 943.36 552.68 o 55 3 0 6337.38 6216.66 2003.25 o 57 3 0 2127.72 2776.17 456.15 o 59 3 0 69.57 69.29 124.69 o 61 3 0 248.50 238.43 119.38 o 4 4 0 20665.84 18039.23 3166.42 o 6 4 0 42571.93 41237.29 5500.91 o 8 4 0 2606.38 4146.94 510.54 o 10 4 0 17082.27 15576.94 3944.99 o 12 4 0 8621.51 7625.25 839.33 o 14 4 0 150.86 169.11 84.14 o 16 4 0 798.79 1585.49 595.30 o 18 4 0 2630.56 2600.28 343.89 o 20 4 0 1630.04 2631.54 1251.32 o 22 4 0 13045.13 13785.88 1063.69 o 24 4 0 3053.54 2395.14 526.79 o 26 4 0 1934.34 4379.84 1034.60 o 28 4 0 5054.42 5363.97 547.81 o 30 4 0 4519.16 5649.34 1226.15 o 32 4 0 25603.12 22584.38 2107.11 o 34 4 0 3084.65 3221.93 840.89 o 36 4 0 5649.22 6001.10 696.44 o 38 4 0 4509.28 4084.14 658.87 o 40 4 0 1095.27 1506.65 390.12 o 42 4 0 3484.36 3003.24 520.14 o 44 4 0 30.92 496.72 273.43 o 46 4 0 540.84 585.05 190.73 o 48 4 0 168.57 32.41 150.92 o 50 4 0 1490.57 870.39 395.75 o 52 4 0 62.63 0.00 140.41 o 54 4 0 995.56 794.71 170.31 o 56 4 0 681.27 290.40 186.38 o 58 4 0 252.97 191.13 128.60 o 1 5 0 4787.06 7467.22 1321.17 o 3 5 0 20877.61 21373.65 6106.44 o 5 5 0 4658.81 6174.58 658.76 o 7 5 0 14299.83 17964.63 3264.23 o 9 5 0 26126.30 29842.72 3550.78 o 11 5 0 354.28 1951.97 450.69 o 13 5 0 32270.50 29046.26 6366.23 o 15 5 0 9569.05 9313.13 954.02 o 17 5 0 15542.68 21497.28 4493.79 o 19 5 0 33497.68 39479.59 2319.14 o 21 5 0 760.35 2438.85 212.77 o 23 5 0 28249.52 26325.01 1988.18 o 25 5 0 216.57 1305.38 640.68 o 27 5 0 287.89 300.89 170.28 o 29 5 0 367.06 575.99 172.59 o 31 5 0 2977.12 4314.26 760.80 o 33 5 0 3452.86 3607.73 364.29 o 35 5 0 65.29 229.51 201.46 o 37 5 0 5.94 30.67 111.16 o 39 5 0 2141.10 1708.11 164.98 o 41 5 0 1492.20 1127.12 209.24 o 43 5 0 280.30 216.45 138.87 o 45 5 0 599.72 184.10 138.87 o 47 5 0 3032.82 2690.77 442.14 o 49 5 0 3038.39 1984.65 670.70 o 51 5 0 914.56 1021.21 405.80 o 53 5 0 216.71 383.37 340.47 o 55 5 0 2232.74 1518.89 216.44 o 57 5 0 855.51 874.95 210.95 o 0 6 0 3736.58 6166.77 551.42 o 4 6 0 32099.47 27588.14 1881.26 o 6 6 0 12294.71 12973.69 2496.79 o 10 6 0 8681.86 10397.43 727.20 o 12 6 0 312.11 1115.83 237.72 o 14 6 0 816.07 1405.54 200.57 o 16 6 0 14.22 82.59 65.48 o 18 6 0 158.99 323.20 96.10 o 20 6 0 4159.31 3498.79 480.51 o 22 6 0 642.88 375.63 156.85 o 24 6 0 8267.88 9452.53 1156.76 o 26 6 0 7604.74 6674.62 1106.04 o 28 6 0 2420.82 4009.66 467.34 o 30 6 0 6165.29 3853.88 673.65 o 32 6 0 10611.46 8532.68 660.14 o 34 6 0 544.85 1018.06 174.60 o 36 6 0 2746.94 2554.23 201.66 o 38 6 0 2324.41 3026.48 444.70 o 40 6 0 5.34 331.11 141.23 o 42 6 0 2168.85 2035.79 179.54 o 44 6 0 603.11 1343.01 286.14 o 46 6 0 2119.41 2261.10 488.38 o 48 6 0 73.12 37.08 124.88 o 50 6 0 1.18 0.00 163.38 o 52 6 0 3.50 0.00 120.70 o 54 6 0 408.61 126.80 179.07 o 1 7 0 661.68 686.31 144.97 o 3 7 0 27.88 177.81 165.73 o 5 7 0 1487.35 2038.75 490.52 o 7 7 0 324.18 216.90 140.15 o 9 7 0 3069.53 3185.08 981.04 o 13 7 0 2274.74 1875.02 740.78 o 15 7 0 2456.64 2101.96 1541.63 o 17 7 0 465.50 490.78 110.96 o 19 7 0 3980.60 5477.92 850.90 o 21 7 0 359.15 557.03 235.11 o 23 7 0 3005.93 3058.11 345.30 o 25 7 0 624.40 824.73 209.24 o 27 7 0 1640.38 1329.89 166.44 o 29 7 0 470.60 956.59 279.06 o 31 7 0 500.78 856.03 150.33 o 33 7 0 1381.97 1267.73 167.94 o 35 7 0 52.68 296.92 130.01 o 37 7 0 195.46 205.02 114.34 o 39 7 0 1.73 167.66 129.83 o 41 7 0 148.86 325.97 137.29 o 43 7 0 0.14 12.53 163.42 o 45 7 0 834.74 585.70 161.83 o 47 7 0 15.72 654.22 222.51 o 49 7 0 162.02 0.00 149.30 o 0 8 0 374.83 820.87 180.19 o 2 8 0 32.02 290.67 238.40 o 4 8 0 1683.42 1248.22 178.27 o 6 8 0 1224.15 1702.49 453.90 o 8 8 0 13.19 415.56 254.30 o 10 8 0 1468.36 1567.33 146.52 o 12 8 0 264.29 514.52 97.55 o 14 8 0 190.07 398.14 97.80 o 16 8 0 273.62 528.89 182.06 o 18 8 0 3369.80 4510.73 304.19 o 20 8 0 1558.16 2339.01 440.81 o 22 8 0 370.81 350.78 122.72 o 24 8 0 2711.59 2317.69 203.36 o 26 8 0 135.05 309.28 121.77 o 28 8 0 3331.09 3170.99 814.10 o 30 8 0 282.12 451.73 332.33 o 32 8 0 949.86 798.53 290.54 o 34 8 0 62.84 180.99 146.67 o 36 8 0 629.56 296.25 145.58 o 38 8 0 141.87 515.82 135.04 o 40 8 0 619.44 463.29 143.79 o 42 8 0 556.63 616.09 157.37 o 44 8 0 225.15 310.05 121.06 o 1 9 0 2428.50 3073.37 211.47 o 3 9 0 185.31 195.93 92.76 o 5 9 0 21.66 124.98 115.68 o 7 9 0 2.75 0.00 80.60 o 9 9 0 331.14 61.82 142.35 o 11 9 0 40.21 0.00 89.34 o 13 9 0 10.02 4.43 91.55 o 15 9 0 11.87 163.80 95.04 o 17 9 0 112.41 194.31 113.71 o 19 9 0 89.87 168.34 119.24 o 21 9 0 26.00 0.00 111.57 o 23 9 0 78.50 0.00 136.18 o 25 9 0 618.72 574.39 174.81 o 27 9 0 536.47 431.28 202.29 o 29 9 0 774.99 757.58 176.28 o 31 9 0 42.53 0.00 167.61 o 33 9 0 159.28 292.88 138.49 o 35 9 0 1.83 0.00 119.34 o 37 9 0 224.72 152.55 110.43 o 39 9 0 77.95 147.90 138.92 o 0 10 0 538.74 581.82 203.20 o 2 10 0 109.80 118.05 93.89 o 4 10 0 39.18 0.00 91.87 o 6 10 0 1328.80 1755.63 199.59 o 8 10 0 1719.16 1993.50 153.17 o 10 10 0 109.45 355.77 89.83 o 12 10 0 1263.85 1618.60 337.26 o 14 10 0 1874.72 2300.75 187.49 o 16 10 0 26.27 127.01 107.53 o 18 10 0 129.87 130.13 137.14 o 20 10 0 369.21 427.52 160.19 o 22 10 0 507.55 392.20 317.88 o 24 10 0 1701.08 1976.01 254.30 o 26 10 0 398.85 365.74 143.67 o 28 10 0 1.67 47.80 127.09 o 30 10 0 516.09 310.90 251.41 o 3 11 0 16.92 166.38 204.91 o 5 11 0 1089.71 1957.03 510.54 o 7 11 0 771.08 1682.91 560.59 o 9 11 0 172.61 99.03 155.91 o 11 11 0 27.43 0.00 156.92 o 13 11 0 507.13 356.49 231.18 o 15 11 0 407.05 325.84 119.02 o 17 11 0 35.40 164.88 109.52 o 19 11 0 199.99 92.19 108.65 o -63 1 1 2.19 0.00 141.57 o -61 1 1 4.50 30.03 155.73 o -59 1 1 1.16 200.21 169.88 o -57 1 1 35.38 85.69 360.38 o -55 1 1 408.02 451.59 190.73 o -53 1 1 817.18 823.99 211.62 o -51 1 1 580.45 448.57 141.40 o -49 1 1 4247.19 3390.67 571.11 o -47 1 1 83.33 574.24 118.97 o -45 1 1 168.29 172.49 141.60 o -43 1 1 214.01 256.95 162.66 o -41 1 1 2.39 1121.18 600.63 o -39 1 1 569.77 719.16 540.57 o -37 1 1 1341.67 2160.87 850.90 o -35 1 1 780.99 633.74 223.43 o -33 1 1 126.15 1236.20 451.82 o -31 1 1 1884.57 2183.41 306.64 o -29 1 1 752.10 839.80 240.41 o -27 1 1 8260.74 8741.95 817.81 o -25 1 1 44669.22 45669.48 5632.22 o -23 1 1 3502.85 3544.17 1047.72 o -21 1 1 538.87 1188.98 218.90 o -19 1 1 3952.63 3521.93 479.71 o -17 1 1 19730.37 19628.32 1175.30 o -15 1 1 23763.67 31339.26 4528.80 o -13 1 1 1344.09 3184.75 254.97 o -11 1 1 19613.96 24727.47 1777.42 o -9 1 1 15710.42 19654.93 2436.39 o -7 1 1 254.44 118.76 230.24 o -3 1 1 63.87 360.38 113.26 o 1 1 1 29230.00 27955.73 4574.83 o 3 1 1 10603.03 5229.81 507.30 o 5 1 1 937.50 887.05 110.63 o 7 1 1 13755.02 12333.02 1701.80 o 9 1 1 3000.94 3343.53 500.53 o 11 1 1 2595.56 3836.77 813.39 o 13 1 1 1517.42 1870.79 130.78 o 15 1 1 4352.64 3106.80 309.21 o 17 1 1 9020.50 8067.47 490.72 o 19 1 1 1400.61 1541.44 210.96 o 21 1 1 3905.64 6250.32 1598.06 o 23 1 1 3610.62 2406.96 184.22 o 25 1 1 18222.76 26425.84 1654.65 o 27 1 1 6392.44 9357.81 676.31 o 29 1 1 102.80 445.84 190.20 o 31 1 1 1043.99 975.49 220.23 o 33 1 1 1877.45 2222.35 320.34 o 35 1 1 24.65 35.75 115.89 o 37 1 1 835.75 810.78 200.21 o 39 1 1 83.79 142.50 480.51 o 41 1 1 5721.90 5394.63 993.10 o 43 1 1 7982.09 7283.30 423.17 o 45 1 1 1981.88 1867.01 345.88 o 47 1 1 353.03 778.85 104.17 o 49 1 1 84.96 503.81 207.92 o 51 1 1 688.99 1556.03 443.41 o 53 1 1 76.65 0.00 130.07 o 55 1 1 105.62 1142.41 800.85 o 57 1 1 16.80 617.67 270.29 o 59 1 1 44.57 2.86 260.27 o 61 1 1 3.33 460.49 220.23 o 63 1 1 434.23 520.55 200.21 o -62 2 1 161.11 440.46 220.23 o -60 2 1 69.32 82.44 450.48 o -58 2 1 116.59 0.00 139.61 o -56 2 1 970.56 1149.62 752.31 o -54 2 1 654.92 664.54 212.61 o -52 2 1 71.38 73.80 143.52 o -50 2 1 1302.80 1259.47 592.07 o -48 2 1 2869.22 3918.22 430.58 o -46 2 1 360.69 155.90 153.74 o -44 2 1 639.83 518.53 196.51 o -42 2 1 815.06 1052.13 152.72 o -40 2 1 75.87 208.22 220.23 o -38 2 1 4.07 0.00 180.19 o -36 2 1 424.19 769.43 440.46 o -34 2 1 1077.23 513.21 370.39 o -32 2 1 345.48 524.06 265.09 o -30 2 1 12688.03 10093.51 949.20 o -28 2 1 19865.33 28816.92 2209.19 o -26 2 1 1367.53 337.63 128.06 o -24 2 1 5493.53 4779.17 583.77 o -22 2 1 8073.49 10485.25 823.81 o -20 2 1 2219.95 2164.43 216.37 o -18 2 1 18873.25 20188.54 1736.58 o -16 2 1 6322.53 7745.13 687.89 o -14 2 1 3569.55 5079.95 590.62 o -12 2 1 11201.58 13994.06 1033.30 o -10 2 1 1513.47 1623.11 430.45 o -6 2 1 19773.42 28294.58 3293.48 o -2 2 1 161788.86 144867.48 31743.50 o 0 2 1 141.47 652.07 127.41 o 6 2 1 29213.37 11492.13 1581.67 o 10 2 1 7016.48 8361.61 740.78 o 12 2 1 3526.84 5489.04 505.06 o 14 2 1 26631.21 20085.40 1712.53 o 16 2 1 13767.13 9909.98 890.94 o 18 2 1 686.78 385.82 55.28 o 20 2 1 10396.98 14351.71 1250.71 o 22 2 1 64486.56 73184.83 11446.57 o 24 2 1 3873.61 1938.39 213.22 o 26 2 1 2371.81 1619.51 173.74 o 28 2 1 1271.72 651.86 270.29 o 30 2 1 420.12 596.81 132.28 o 32 2 1 104.59 216.38 230.24 o 34 2 1 2511.03 2599.94 329.66 o 36 2 1 8078.16 8174.17 2732.88 o 38 2 1 1832.44 2865.52 1191.26 o 40 2 1 1012.05 799.97 179.17 o 42 2 1 1498.83 1975.49 613.33 o 44 2 1 628.99 988.59 115.93 o 46 2 1 2860.60 2631.17 213.22 o 48 2 1 53.02 218.49 284.13 o 50 2 1 3823.54 3479.76 266.67 o 52 2 1 4221.80 4568.57 1150.14 o 54 2 1 822.32 874.52 145.28 o 56 2 1 51.66 203.85 153.81 o 58 2 1 75.84 0.00 139.46 o 60 2 1 84.33 49.05 139.46 o 62 2 1 52.64 74.20 119.71 o -61 3 1 30.18 86.20 327.06 o -59 3 1 2.82 0.00 129.02 o -57 3 1 38.47 147.97 148.68 o -55 3 1 98.07 58.99 216.82 o -53 3 1 277.64 237.99 158.44 o -51 3 1 186.91 4.24 262.97 o -49 3 1 231.00 348.82 242.74 o -47 3 1 1178.52 1711.03 673.10 o -45 3 1 733.64 1057.66 265.86 o -43 3 1 2562.29 3105.86 882.14 o -41 3 1 1239.90 1194.97 248.52 o -39 3 1 505.62 1553.69 263.56 o -37 3 1 8929.09 8817.14 1962.07 o -35 3 1 5235.27 4583.16 503.10 o -33 3 1 388.22 915.03 324.21 o -31 3 1 2666.23 3368.68 315.22 o -29 3 1 1939.68 1360.97 360.38 o -27 3 1 1536.00 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