#------------------------------------------------------------------------------ #$Date: 2016-04-06 22:09:09 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181921 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/01/2310149.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_2310149 _cell_angle_alpha 90.000 _cell_angle_beta 103.415 _cell_angle_gamma 90.000 _cell_length_a 34.3463 _cell_length_b 15.1140 _cell_length_c 32.5502 _exptl_crystal_F_000 7418.14 _reflns_d_resolution_high 0.8391 _cod_data_source_file pc5042transanethole_asup2.hkl _cod_data_source_block transanethole_a #BEGIN Tags that were not found in dictionaries: _shelx_title ' transanethole in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1541.83 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 249717.83 3378.74 158.76 o 6 0 0 80178.80 23503.30 750.25 o 10 0 0 40178.33 39354.57 998.54 o 14 0 0 14111.18 20302.03 527.32 o 16 0 0 67317.34 72067.50 1752.98 o 18 0 0 23736.48 32063.88 788.36 o 22 0 0 63596.76 69074.25 1824.80 o 24 0 0 243284.77 277218.62 19516.31 o 26 0 0 59347.37 66575.41 1960.95 o 28 0 0 105560.98 121380.23 3923.20 o 30 0 0 6590.38 8031.61 841.72 o 32 0 0 15604.91 14665.54 864.91 o 34 0 0 210.79 164.71 283.44 o 36 0 0 2865.77 3425.13 399.76 o 38 0 0 40.23 -221.35 306.44 o 1 1 0 3470.04 3971.18 154.60 o 5 1 0 1339.78 6198.54 128.40 o 9 1 0 56645.04 58307.17 2325.61 o 11 1 0 201486.94 104409.95 7828.26 o 13 1 0 107115.63 98702.55 3407.64 o 15 1 0 1098.71 311.24 78.97 o 17 1 0 52507.56 50052.74 1034.22 o 19 1 0 3495.84 3109.09 146.66 o 21 1 0 1601.11 1257.64 106.12 o 23 1 0 2286.96 2590.87 144.49 o 25 1 0 13047.39 16629.60 415.13 o 27 1 0 6769.98 7263.91 280.53 o 29 1 0 44133.95 51244.71 1266.34 o 31 1 0 10026.15 8467.18 438.35 o 33 1 0 78.06 270.46 203.64 o 35 1 0 6094.78 7044.31 486.49 o 37 1 0 983.12 1127.95 234.94 o 39 1 0 4805.22 3735.43 519.01 o 2 2 0 15722.96 12081.84 207.96 o 4 2 0 70770.47 39184.32 2602.55 o 10 2 0 56263.37 61368.54 1206.26 o 12 2 0 67323.03 54484.39 895.02 o 16 2 0 51034.97 70682.86 1412.60 o 18 2 0 13684.51 7190.06 189.55 o 22 2 0 64667.90 68754.88 1293.34 o 24 2 0 52755.35 51025.62 1028.99 o 26 2 0 2480.79 1595.19 143.12 o 28 2 0 22254.30 32534.41 763.27 o 30 2 0 2940.51 2509.68 207.08 o 32 2 0 16552.46 15374.34 509.53 o 34 2 0 21995.10 23988.06 753.22 o 36 2 0 1020.51 1217.75 242.07 o 38 2 0 59024.16 59564.07 2528.31 o 1 3 0 25855.63 33639.21 739.98 o 5 3 0 34216.06 46413.94 917.51 o 9 3 0 90979.19 103211.35 6399.86 o 11 3 0 13930.81 16084.12 412.73 o 15 3 0 2027.02 1997.42 100.73 o 17 3 0 111116.87 131640.62 4803.36 o 19 3 0 15008.04 21995.61 645.08 o 21 3 0 5699.95 6013.49 210.60 o 23 3 0 198.97 631.70 104.21 o 25 3 0 402.48 -97.05 104.59 o 27 3 0 5180.45 6472.39 303.84 o 29 3 0 29154.83 27190.97 616.80 o 31 3 0 6180.57 7209.28 416.79 o 33 3 0 523.37 609.68 184.54 o 35 3 0 6483.08 6975.78 534.90 o 37 3 0 2684.47 2340.49 272.76 o 39 3 0 392.46 813.46 275.95 o 0 4 0 12968.98 4196.79 157.15 o 8 4 0 4781.99 2162.61 138.73 o 10 4 0 20797.71 14898.44 314.19 o 12 4 0 633.55 713.00 75.14 o 18 4 0 84970.33 94884.32 1727.55 o 20 4 0 130020.03 128863.17 2793.91 o 22 4 0 62563.64 69903.34 1278.42 o 24 4 0 46359.76 47191.97 890.87 o 26 4 0 53314.43 60456.42 1152.52 o 28 4 0 17649.57 16689.33 426.18 o 30 4 0 15864.99 14400.60 382.47 o 32 4 0 17776.90 19676.21 513.58 o 34 4 0 16720.94 19050.90 665.80 o 36 4 0 2412.78 2555.30 273.80 o 38 4 0 39718.21 36246.25 1184.60 o 1 5 0 148091.64 17.10 66.06 o 5 5 0 85540.62 96156.65 6200.63 o 7 5 0 21992.65 15898.16 340.91 o 9 5 0 105797.68 95341.91 6060.74 o 11 5 0 93495.77 95772.52 1944.08 o 15 5 0 78237.49 63010.94 1042.66 o 17 5 0 21757.59 29149.55 656.53 o 19 5 0 77467.82 77480.04 1393.82 o 21 5 0 19731.77 21609.37 436.34 o 23 5 0 4953.03 4908.68 195.62 o 25 5 0 12.55 -22.45 109.79 o 27 5 0 14777.44 15112.66 369.50 o 29 5 0 2785.16 2731.09 220.14 o 31 5 0 43794.62 46996.06 1121.88 o 33 5 0 9619.87 10424.84 454.93 o 35 5 0 9613.66 9140.83 440.67 o 37 5 0 168.97 468.15 253.11 o 0 6 0 906803.19 18.63 111.79 o 2 6 0 86698.41 81191.42 1885.16 o 6 6 0 124852.66 107850.20 6581.51 o 12 6 0 2993.22 1995.83 108.03 o 14 6 0 3599.74 2642.97 131.31 o 16 6 0 21.37 63.13 83.63 o 18 6 0 52088.57 60353.30 1072.67 o 20 6 0 46011.70 45689.43 854.04 o 22 6 0 12489.44 10849.51 346.51 o 24 6 0 34384.43 32486.89 624.77 o 26 6 0 648.73 816.81 126.04 o 28 6 0 159290.80 161572.38 3073.35 o 30 6 0 14448.15 12385.11 460.08 o 32 6 0 10892.41 9186.60 637.15 o 34 6 0 303.28 840.07 218.62 o 36 6 0 5988.89 5926.91 349.58 o 1 7 0 19142.34 16243.76 295.40 o 3 7 0 554.49 788.30 65.12 o 5 7 0 42902.42 48715.25 734.56 o 9 7 0 34738.24 27670.61 490.45 o 11 7 0 58058.93 67405.87 1123.21 o 13 7 0 60523.82 72327.10 1290.34 o 15 7 0 18521.72 20321.84 392.32 o 17 7 0 81451.77 99348.79 1722.27 o 19 7 0 14328.46 15627.42 379.49 o 21 7 0 4659.13 6083.38 204.04 o 23 7 0 2072.87 1836.85 155.99 o 25 7 0 30857.29 31633.97 634.94 o 27 7 0 3399.98 3810.57 184.44 o 29 7 0 3783.30 3360.09 279.41 o 31 7 0 2488.47 2514.23 233.50 o 33 7 0 256.89 173.99 216.14 o 35 7 0 5937.62 6892.72 512.02 o 0 8 0 19040.58 21657.16 783.20 o 4 8 0 4447.81 5713.26 158.89 o 6 8 0 79015.37 94057.49 2330.05 o 8 8 0 2400.47 1679.98 140.42 o 12 8 0 527.70 692.94 89.15 o 14 8 0 135318.70 134692.14 2686.71 o 16 8 0 44850.07 48619.80 854.21 o 18 8 0 98705.44 114806.45 2051.75 o 20 8 0 6838.06 6723.63 213.66 o 22 8 0 17998.19 20176.14 424.56 o 24 8 0 10656.92 10815.27 292.85 o 26 8 0 62.07 -103.70 111.27 o 28 8 0 18870.32 18224.47 538.02 o 30 8 0 7678.43 6483.74 308.00 o 32 8 0 239.46 152.03 211.67 o 34 8 0 34110.76 32835.14 995.63 o 1 9 0 155865.55 145508.98 5204.95 o 3 9 0 15644.52 15594.11 317.77 o 5 9 0 6773.12 6514.36 180.19 o 7 9 0 563.30 2732.46 125.30 o 9 9 0 7080.19 8822.22 213.83 o 11 9 0 7413.49 9228.78 246.32 o 13 9 0 79622.57 81553.87 1469.00 o 15 9 0 39492.82 42065.56 775.38 o 17 9 0 6396.57 6748.10 210.12 o 19 9 0 1099.93 1942.98 127.71 o 21 9 0 19773.31 21827.96 452.51 o 23 9 0 3677.46 3653.23 182.50 o 25 9 0 521.14 223.61 114.80 o 27 9 0 4114.33 5552.64 257.95 o 29 9 0 19320.77 18484.82 624.54 o 31 9 0 1752.05 2214.21 237.55 o 33 9 0 3.91 88.97 210.94 o 0 10 0 47317.16 55318.68 1431.31 o 2 10 0 2258.27 2952.18 118.45 o 4 10 0 56694.60 66413.59 1157.60 o 6 10 0 6634.24 5787.69 173.54 o 8 10 0 21245.38 23051.68 424.62 o 10 10 0 200916.72 208423.58 6187.21 o 12 10 0 91321.10 93446.95 1534.56 o 14 10 0 231354.59 226501.33 9572.55 o 16 10 0 92154.30 112514.65 1960.36 o 18 10 0 24210.76 26630.32 810.42 o 20 10 0 5268.96 5012.68 185.94 o 22 10 0 166.41 307.33 112.38 o 24 10 0 43746.15 47216.98 1115.41 o 26 10 0 23874.93 22997.97 714.47 o 28 10 0 2111.60 2085.63 206.38 o 30 10 0 306.70 136.66 179.23 o 32 10 0 14125.32 12231.27 490.30 o 1 11 0 15177.92 16171.30 389.49 o 3 11 0 25218.63 21665.02 442.52 o 5 11 0 70231.34 82536.96 1362.07 o 7 11 0 119943.64 124422.05 2288.66 o 9 11 0 24996.31 27589.17 627.63 o 11 11 0 25919.48 27295.70 500.89 o 13 11 0 31367.95 35094.34 622.63 o 15 11 0 60.18 393.44 105.21 o 17 11 0 24763.30 27249.65 529.47 o 19 11 0 20031.17 21053.10 435.02 o 21 11 0 5497.85 5316.02 273.54 o 23 11 0 2434.03 2328.95 189.79 o 25 11 0 91.31 21.82 168.05 o 27 11 0 445.42 249.80 176.16 o 29 11 0 3360.43 2610.18 235.64 o 31 11 0 24485.51 19534.71 685.53 o 0 12 0 4789.31 6086.55 261.42 o 2 12 0 24954.86 26080.62 503.33 o 4 12 0 259599.45 250309.77 14799.48 o 6 12 0 11268.18 11611.63 267.82 o 8 12 0 18898.98 19055.38 382.76 o 10 12 0 42658.48 44316.66 784.38 o 12 12 0 87861.66 90116.70 1525.04 o 14 12 0 2242.40 2304.57 140.56 o 16 12 0 44.17 241.62 109.45 o 18 12 0 112.30 107.22 145.47 o 20 12 0 9950.54 10410.39 376.89 o 22 12 0 559.17 361.74 166.40 o 24 12 0 28008.51 29374.82 826.11 o 26 12 0 341.98 371.39 185.40 o 28 12 0 19081.64 20470.20 698.48 o 1 13 0 23279.12 26211.90 484.40 o 3 13 0 3866.68 4731.29 164.14 o 5 13 0 35788.14 40499.25 726.77 o 7 13 0 141.80 170.68 94.14 o 9 13 0 1589.74 1869.28 118.02 o 11 13 0 704.40 1698.67 118.96 o 13 13 0 2699.66 2163.00 128.25 o 15 13 0 18072.45 18375.04 496.93 o 17 13 0 11399.91 13262.22 409.72 o 19 13 0 53441.74 55142.18 1319.10 o 21 13 0 18262.89 17293.87 559.90 o 23 13 0 1180.85 659.40 193.09 o 25 13 0 1994.61 1756.84 224.79 o 27 13 0 868.52 818.83 210.88 o 0 14 0 30202.85 29007.51 1085.48 o 2 14 0 80654.68 83720.97 1395.85 o 4 14 0 10619.28 13022.53 387.55 o 6 14 0 4725.88 5386.54 247.89 o 8 14 0 21892.82 21121.68 468.93 o 10 14 0 66076.67 73176.70 1448.63 o 12 14 0 2452.92 2863.16 187.88 o 14 14 0 41.14 -119.40 137.23 o 16 14 0 77.60 127.34 151.57 o 18 14 0 72469.12 69496.65 1763.14 o 20 14 0 2344.05 1568.29 188.33 o 22 14 0 11453.43 9992.06 444.13 o 24 14 0 0.64 69.57 186.29 o 1 15 0 9324.72 10301.47 307.36 o 3 15 0 10627.20 11598.74 346.91 o 5 15 0 18.59 -39.53 130.62 o 7 15 0 1176.43 1806.70 160.70 o 9 15 0 12716.42 12539.80 427.51 o 11 15 0 28616.19 27150.79 759.43 o 13 15 0 3069.67 2746.45 201.10 o 15 15 0 10094.00 10262.98 414.40 o 17 15 0 2693.51 3520.78 226.15 o 19 15 0 15924.07 13339.11 498.67 o 21 15 0 876.50 665.15 187.06 o 0 16 0 2113.21 3775.10 401.79 o 2 16 0 272.59 619.61 150.26 o 4 16 0 4628.37 5499.31 276.52 o 6 16 0 1759.24 1357.15 163.70 o 8 16 0 935.27 1452.53 167.81 o 10 16 0 3566.47 4413.73 272.49 o 12 16 0 62.68 -8.10 155.69 o 14 16 0 239.03 339.37 167.21 o 16 16 0 32275.45 29506.20 994.83 o 18 16 0 2272.42 2013.95 252.08 o 1 17 0 20930.78 19691.07 662.86 o 3 17 0 8336.45 6937.39 352.49 o 5 17 0 41.66 -59.80 147.28 o 7 17 0 4336.56 3805.67 250.50 o 9 17 0 499.57 283.02 157.01 o 11 17 0 17452.15 14948.85 547.84 o 13 17 0 6178.13 5399.24 300.29 o -39 1 1 555.71 816.18 248.89 o -37 1 1 250.50 183.77 218.32 o -35 1 1 21.05 -196.46 196.46 o -33 1 1 68061.78 72526.56 2157.25 o -31 1 1 0.11 347.51 196.34 o -29 1 1 18616.52 27005.89 1124.46 o -27 1 1 25343.49 26811.15 624.92 o -25 1 1 9952.65 13334.67 415.80 o -23 1 1 1874.75 1853.78 206.87 o -21 1 1 7080.75 6882.40 285.25 o -19 1 1 2519.92 3083.74 190.76 o -17 1 1 43226.71 44802.79 887.21 o -15 1 1 7083.37 7315.01 365.44 o -13 1 1 39632.91 55603.56 964.91 o -11 1 1 56630.61 69777.96 2176.81 o -9 1 1 42530.87 53918.78 1818.86 o -5 1 1 2490.20 3385.68 108.13 o -3 1 1 40.17 8072.98 153.84 o 1 1 1 13617.20 226.50 44.51 o 3 1 1 1069.43 602.11 35.20 o 5 1 1 63724.82 55276.04 3440.58 o 11 1 1 69021.74 95683.29 4493.23 o 13 1 1 90063.94 73649.63 5576.98 o 17 1 1 35847.58 45223.05 933.73 o 19 1 1 148031.47 137134.75 7275.52 o 21 1 1 12904.50 14957.00 338.76 o 23 1 1 4841.19 5927.72 315.38 o 25 1 1 321.30 135.84 120.46 o 27 1 1 34017.02 35962.20 1385.70 o 29 1 1 5054.00 5864.92 391.62 o 31 1 1 50465.09 56642.86 1394.08 o 33 1 1 10915.41 9511.83 435.84 o 35 1 1 843.33 876.47 227.58 o 37 1 1 3862.92 4197.18 447.65 o 39 1 1 550.46 241.33 238.55 o -38 2 1 327.32 573.79 225.62 o -36 2 1 19808.07 18228.76 664.04 o -34 2 1 75.45 291.47 205.59 o -32 2 1 9058.42 9204.25 462.17 o -30 2 1 17839.67 18867.22 518.06 o -28 2 1 5601.44 6515.51 373.79 o -26 2 1 14192.74 17426.04 499.60 o -24 2 1 6292.69 7725.57 239.51 o -22 2 1 16297.36 16382.45 389.96 o -20 2 1 55682.02 79053.78 1307.95 o -18 2 1 44452.67 68671.53 1159.51 o -16 2 1 51255.88 49992.51 813.28 o -12 2 1 7705.70 14188.50 335.30 o -8 2 1 3080.95 21555.80 538.04 o -4 2 1 2936.16 2126.93 120.12 o -2 2 1 567.57 6873.41 162.43 o 0 2 1 136514.30 -34.16 55.89 o 4 2 1 51425.73 35582.49 988.89 o 8 2 1 88715.44 52371.70 1036.11 o 12 2 1 3155.60 9076.06 199.95 o 14 2 1 22089.62 28933.99 861.56 o 18 2 1 251886.20 170662.94 10601.22 o 20 2 1 487.21 1371.00 99.98 o 22 2 1 6230.31 6780.96 215.66 o 24 2 1 17485.34 17590.97 432.54 o 26 2 1 11765.44 14633.18 410.19 o 28 2 1 91069.50 95579.77 2056.15 o 30 2 1 52309.71 49054.72 1549.71 o 32 2 1 1097.24 1747.89 198.35 o 34 2 1 2197.19 2645.09 257.02 o 36 2 1 2670.24 3443.66 283.10 o 38 2 1 5919.42 5519.23 355.86 o -39 3 1 9401.62 9367.36 560.11 o -37 3 1 5955.41 4947.91 476.73 o -35 3 1 469.81 795.62 219.40 o -33 3 1 25276.40 25898.40 929.19 o -31 3 1 30075.38 38562.11 856.56 o -29 3 1 30854.98 31146.93 930.80 o -27 3 1 116.66 213.32 120.91 o -25 3 1 658.66 315.36 110.34 o -23 3 1 248.92 -8.58 94.65 o -21 3 1 151.45 531.69 91.87 o -19 3 1 87473.44 96091.43 2173.21 o -17 3 1 248.51 124.45 80.22 o -15 3 1 26513.19 13652.50 295.95 o -13 3 1 34068.92 60496.53 988.83 o -7 3 1 43436.14 59266.69 1320.90 o -5 3 1 163625.81 -68.31 83.84 o 1 3 1 184.42 434.96 44.33 o 5 3 1 951910.12 3.11 34.16 o 7 3 1 463.85 804.31 65.70 o 9 3 1 11033.65 13989.45 251.41 o 11 3 1 13704.27 15158.27 441.14 o 15 3 1 89364.57 114777.67 4409.66 o 17 3 1 102004.56 103144.35 2600.97 o 19 3 1 63449.62 73390.20 2193.06 o 21 3 1 68909.76 87990.47 1950.54 o 23 3 1 17563.89 19516.78 453.20 o 25 3 1 11720.57 14560.70 373.69 o 27 3 1 5513.91 6857.97 257.07 o 29 3 1 22064.96 25467.26 712.94 o 31 3 1 15316.71 15018.95 454.47 o 33 3 1 20740.06 20102.71 908.08 o 35 3 1 2420.94 2337.64 282.94 o 37 3 1 1227.61 1118.69 253.22 o 39 3 1 2990.05 3790.55 552.49 o -38 4 1 1.87 9.02 248.04 o -36 4 1 38372.41 36488.75 1053.29 o -34 4 1 2302.85 2985.37 304.68 o -32 4 1 25053.47 22859.98 575.61 o -30 4 1 27538.53 30461.06 915.27 o -28 4 1 1996.57 1189.70 137.87 o -26 4 1 20071.69 21274.03 460.00 o -24 4 1 6605.77 5375.90 259.85 o -22 4 1 22284.27 24607.64 522.83 o -20 4 1 46490.54 55374.26 1004.43 o -18 4 1 72223.60 78166.48 1298.56 o -16 4 1 1220.58 1104.48 126.13 o -14 4 1 33654.03 46826.83 769.79 o -8 4 1 922.56 440.64 65.99 o -6 4 1 142648.73 103984.54 7812.74 o -4 4 1 14864.68 20648.92 381.45 o 2 4 1 23869.14 28112.79 428.33 o 4 4 1 64170.45 59467.71 3215.64 o 6 4 1 8804.39 11063.43 378.33 o 10 4 1 78906.59 113682.15 8545.57 o 12 4 1 71319.14 80071.20 1664.48 o 14 4 1 15805.34 19855.93 398.54 o 18 4 1 12855.94 15669.54 541.86 o 20 4 1 2000.30 790.22 99.19 o 22 4 1 181.87 380.38 100.92 o 24 4 1 421.43 426.35 109.35 o 26 4 1 30947.11 33481.18 713.77 o 28 4 1 7103.03 7312.91 292.98 o 30 4 1 4282.40 4048.82 205.71 o 32 4 1 3484.21 3487.37 301.22 o 34 4 1 10585.12 9509.73 458.30 o 36 4 1 3107.20 3367.75 297.37 o 38 4 1 1740.46 1512.35 273.52 o -37 5 1 750.99 1490.14 275.66 o -35 5 1 6429.79 5181.05 303.78 o -33 5 1 1142.81 846.14 210.07 o -31 5 1 5741.09 6613.70 253.84 o -29 5 1 33057.76 36413.51 726.82 o -27 5 1 4458.46 4725.22 198.42 o -25 5 1 964.72 1473.70 129.78 o -23 5 1 3622.11 3608.51 199.30 o -21 5 1 1415.03 1965.80 245.71 o -19 5 1 10592.66 16396.31 417.39 o -17 5 1 19929.06 25842.07 482.09 o -15 5 1 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