#------------------------------------------------------------------------------ #$Date: 2016-04-06 22:09:09 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181921 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/01/2310150.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_2310150 _cell_angle_alpha 90.000 _cell_angle_beta 102.857 _cell_angle_gamma 90.000 _cell_length_a 34.9358 _cell_length_b 14.9785 _cell_length_c 30.8246 _exptl_crystal_F_000 7269.76 _reflns_d_resolution_high 0.8385 _cod_data_source_file pc5042guaiazulene_asup3.hkl _cod_data_source_block guaiazulene_a #BEGIN Tags that were not found in dictionaries: _shelx_title ' guaiazulene in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 562.62 _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 6 0 0 7211.72 5068.56 213.08 o 10 0 0 5577.64 20337.79 768.16 o 12 0 0 61186.68 52612.93 3404.52 o 18 0 0 4312.45 7655.55 290.57 o 20 0 0 996.93 4755.87 251.64 o 24 0 0 112830.99 111010.05 7135.84 o 26 0 0 14167.60 11082.55 698.95 o 28 0 0 25795.19 22236.33 743.02 o 30 0 0 68271.76 64907.90 4223.12 o 32 0 0 1087.21 1043.88 250.66 o 34 0 0 76.63 50.77 215.76 o 36 0 0 11403.85 10984.56 885.24 o 38 0 0 5316.64 5114.71 577.47 o 40 0 0 1889.38 1922.77 317.29 o 1 1 0 11205.78 11217.10 420.07 o 5 1 0 1628.94 10511.94 191.13 o 9 1 0 28825.46 32180.73 881.64 o 13 1 0 1198.77 9111.77 270.04 o 15 1 0 3466.24 4175.66 101.72 o 17 1 0 23049.64 22877.51 471.61 o 19 1 0 850.17 4123.63 118.33 o 21 1 0 7672.17 8128.09 190.45 o 23 1 0 1677.60 1006.35 51.54 o 25 1 0 293.43 -43.64 43.64 o 27 1 0 3433.33 3537.66 120.55 o 29 1 0 5878.08 7190.74 228.01 o 31 1 0 319.25 452.74 153.89 o 33 1 0 22946.47 23635.36 1155.42 o 35 1 0 420.92 122.35 151.62 o 37 1 0 8079.35 5994.99 433.16 o 39 1 0 2316.06 1978.71 222.21 o 2 2 0 319.74 4303.50 85.57 o 4 2 0 38605.73 20891.01 515.97 o 10 2 0 42029.09 63599.82 1840.36 o 12 2 0 3942.11 3684.44 135.80 o 16 2 0 31163.94 39565.05 1063.51 o 18 2 0 5.33 147.30 36.81 o 20 2 0 41306.83 49666.37 1004.06 o 22 2 0 33012.51 32651.71 962.44 o 24 2 0 3191.70 1721.95 124.12 o 26 2 0 8474.73 9208.16 231.34 o 28 2 0 32098.93 33099.52 721.97 o 30 2 0 1168.52 1703.15 131.63 o 32 2 0 21700.43 17224.60 873.62 o 34 2 0 1115.80 1065.33 183.66 o 36 2 0 195.09 961.49 180.45 o 38 2 0 455.95 467.69 169.24 o 40 2 0 356.64 421.70 176.10 o 1 3 0 42241.93 -9.52 9.52 o 9 3 0 853.12 3452.24 125.82 o 11 3 0 45431.52 40332.43 818.39 o 13 3 0 89833.64 78637.41 4844.38 o 15 3 0 1268.64 1726.84 160.17 o 17 3 0 23.08 536.69 39.74 o 19 3 0 11045.19 8656.43 432.85 o 21 3 0 28630.93 30252.08 633.98 o 23 3 0 12346.38 13009.53 287.47 o 25 3 0 519.41 547.52 52.62 o 27 3 0 818.37 823.64 62.05 o 29 3 0 252.07 830.72 68.14 o 31 3 0 782.70 968.90 138.16 o 33 3 0 7436.19 6625.42 359.17 o 35 3 0 11920.95 12961.02 567.98 o 37 3 0 978.06 822.16 144.28 o 39 3 0 72.18 405.50 169.50 o 0 4 0 8068.24 9096.98 185.06 o 4 4 0 52885.77 63055.46 1994.11 o 8 4 0 43675.88 34783.00 1091.47 o 10 4 0 68729.66 57687.92 1231.84 o 12 4 0 12939.34 13961.41 328.29 o 16 4 0 24666.67 36270.10 2260.99 o 18 4 0 99165.44 101167.24 3706.16 o 20 4 0 105824.79 103620.08 2965.67 o 22 4 0 45610.14 57157.24 1509.06 o 24 4 0 331.05 178.66 47.16 o 26 4 0 410.59 2445.12 236.01 o 28 4 0 11144.99 12977.20 333.40 o 30 4 0 9607.48 8530.50 615.37 o 32 4 0 533.42 73.35 121.99 o 34 4 0 554.13 524.44 134.08 o 36 4 0 38701.12 42087.94 1694.76 o 38 4 0 9774.22 9160.96 459.24 o 1 5 0 5210.57 7130.76 133.55 o 5 5 0 24554.59 23046.61 528.62 o 7 5 0 6925.76 3368.74 87.15 o 9 5 0 1780.40 1734.87 68.51 o 11 5 0 6063.44 7677.67 271.07 o 13 5 0 128214.49 113133.02 3208.23 o 15 5 0 73570.92 69386.56 1674.76 o 17 5 0 4356.11 7506.88 282.95 o 19 5 0 6593.33 6413.44 270.78 o 21 5 0 2738.62 1704.31 74.41 o 23 5 0 128.66 148.00 50.82 o 25 5 0 3206.71 3410.11 122.87 o 27 5 0 427.10 122.11 59.94 o 29 5 0 11273.81 10830.89 337.23 o 31 5 0 914.87 774.22 87.00 o 33 5 0 18017.55 14942.72 647.37 o 35 5 0 1708.57 2436.22 341.64 o 37 5 0 2683.05 2509.91 226.50 o 2 6 0 11964.69 11387.83 213.57 o 10 6 0 2986.11 8554.67 428.05 o 12 6 0 718.35 1942.49 84.70 o 14 6 0 27680.74 24286.23 434.51 o 16 6 0 4554.16 7031.44 589.81 o 18 6 0 52506.60 59562.58 1357.06 o 20 6 0 57471.15 53045.66 1141.11 o 22 6 0 84179.23 84547.65 2043.66 o 24 6 0 1771.67 2515.00 271.03 o 26 6 0 55911.84 50953.25 1259.06 o 28 6 0 12805.16 10612.61 336.04 o 30 6 0 1496.51 2553.35 177.28 o 32 6 0 607.22 462.22 95.68 o 34 6 0 2313.70 1726.56 190.87 o 36 6 0 775.01 602.97 131.01 o 38 6 0 43.22 27.56 123.85 o 1 7 0 20286.88 25715.07 504.22 o 3 7 0 98984.80 129532.29 4947.35 o 5 7 0 23741.18 21766.79 405.60 o 7 7 0 58516.13 73144.47 1660.30 o 9 7 0 1612.23 2109.99 84.34 o 11 7 0 38825.18 30560.34 563.73 o 13 7 0 155597.78 148739.50 4182.15 o 15 7 0 14983.77 16545.25 370.86 o 17 7 0 24411.44 22204.26 727.31 o 19 7 0 90.47 -38.92 38.92 o 21 7 0 170.57 -55.40 55.40 o 23 7 0 39305.84 42669.93 933.70 o 25 7 0 346.07 1108.09 71.71 o 27 7 0 3142.05 1594.84 126.31 o 29 7 0 5855.04 6526.08 240.11 o 31 7 0 1013.92 2387.42 198.76 o 33 7 0 153.41 467.23 99.73 o 35 7 0 2563.25 2089.25 201.56 o 37 7 0 4910.59 4207.62 278.12 o 4 8 0 2599.76 2085.04 96.69 o 6 8 0 158517.62 163579.58 5923.54 o 8 8 0 30700.05 21495.95 423.76 o 10 8 0 275085.72 254364.56 15835.92 o 12 8 0 4271.19 5280.98 236.07 o 14 8 0 96188.37 91044.49 2629.29 o 16 8 0 50676.03 54835.00 2390.24 o 18 8 0 83168.68 90361.01 2590.90 o 20 8 0 5135.31 6992.55 346.28 o 22 8 0 46187.96 41220.73 962.71 o 24 8 0 2948.17 3757.96 328.86 o 26 8 0 1844.76 1553.98 95.50 o 28 8 0 2102.51 2112.35 124.30 o 30 8 0 1188.01 971.33 88.78 o 32 8 0 14684.20 12104.19 482.66 o 34 8 0 2133.61 2647.88 196.30 o 36 8 0 194.84 656.07 149.74 o 1 9 0 62761.35 65472.38 1265.33 o 3 9 0 1887.38 8138.29 173.85 o 5 9 0 16953.74 14601.41 276.84 o 7 9 0 4869.69 4176.23 130.66 o 9 9 0 4939.56 5217.78 137.06 o 11 9 0 24769.50 25661.20 539.18 o 13 9 0 9836.75 8791.83 212.54 o 15 9 0 29890.56 31859.59 680.14 o 17 9 0 951.06 1950.23 159.69 o 19 9 0 11974.10 11416.87 331.37 o 21 9 0 482.66 345.62 62.67 o 23 9 0 800.41 929.84 69.51 o 25 9 0 5051.52 5738.18 314.05 o 27 9 0 3692.59 3203.69 166.56 o 29 9 0 10419.90 8729.86 278.88 o 31 9 0 430.96 425.43 75.20 o 33 9 0 8146.16 9599.34 567.18 o 35 9 0 2945.87 3686.22 260.94 o 0 10 0 74289.59 73095.78 2095.92 o 2 10 0 2190.56 1199.78 50.02 o 4 10 0 19368.00 17989.21 320.84 o 6 10 0 393.82 1547.90 70.44 o 8 10 0 1480.67 1832.29 81.30 o 10 10 0 168403.09 176130.39 5544.04 o 12 10 0 1312.80 1652.95 81.49 o 14 10 0 212195.05 192974.67 6114.85 o 16 10 0 20176.54 26839.60 1010.37 o 18 10 0 85513.70 90954.55 2627.90 o 20 10 0 9078.18 8606.22 271.33 o 22 10 0 3008.76 2561.30 154.18 o 24 10 0 10218.90 9444.17 282.57 o 26 10 0 575.37 266.53 68.26 o 28 10 0 196.36 133.73 76.95 o 30 10 0 1443.63 1321.10 109.43 o 32 10 0 13309.44 12689.00 464.15 o 1 11 0 91525.29 97718.07 1978.22 o 3 11 0 70.76 1887.21 78.84 o 5 11 0 47510.67 51385.86 927.56 o 7 11 0 59110.62 58011.30 1197.77 o 9 11 0 47035.64 49632.69 901.17 o 11 11 0 6846.52 10001.55 323.03 o 13 11 0 345.01 1016.49 76.71 o 15 11 0 32062.56 30731.38 687.35 o 17 11 0 20543.29 19669.73 536.51 o 19 11 0 5177.97 4720.00 267.88 o 21 11 0 468.32 597.77 78.37 o 23 11 0 1214.67 1302.76 90.07 o 25 11 0 2420.08 2174.39 135.90 o 27 11 0 287.04 -55.42 55.42 o 29 11 0 1742.22 1883.01 116.93 o 31 11 0 627.19 1380.09 161.83 o 0 12 0 7257.91 15799.80 568.06 o 2 12 0 94.55 184.49 44.00 o 4 12 0 182047.94 176882.33 4249.27 o 6 12 0 308.78 2586.32 106.33 o 8 12 0 30352.28 31114.94 832.55 o 10 12 0 30349.97 29184.89 599.61 o 12 12 0 72377.53 80190.33 1835.20 o 14 12 0 20111.73 21557.21 544.79 o 16 12 0 1947.14 3094.42 176.23 o 18 12 0 81.71 -70.17 70.17 o 20 12 0 6882.04 5565.25 226.36 o 22 12 0 1897.94 2145.22 270.28 o 24 12 0 17796.21 18562.23 484.44 o 26 12 0 2233.54 1940.25 123.09 o 28 12 0 1.99 14.48 86.05 o 30 12 0 2.96 369.80 93.76 o 1 13 0 24.53 1024.40 115.49 o 3 13 0 2614.51 5505.69 251.09 o 5 13 0 46822.68 53947.50 1586.40 o 7 13 0 3979.03 3496.14 188.19 o 9 13 0 13957.48 11416.44 342.48 o 11 13 0 2333.37 2178.28 130.93 o 13 13 0 10481.28 10226.06 323.48 o 15 13 0 536.15 592.61 82.91 o 17 13 0 18070.86 19133.35 642.91 o 19 13 0 23671.35 23733.68 677.90 o 21 13 0 1079.21 2153.43 143.28 o 23 13 0 1156.06 538.32 94.03 o 25 13 0 3348.25 3141.17 204.26 o 27 13 0 1497.33 1140.61 120.15 o 0 14 0 26772.46 29553.01 1388.04 o 2 14 0 11542.30 10554.78 347.73 o 6 14 0 13982.21 15019.03 541.13 o 8 14 0 25952.34 26424.02 805.00 o 10 14 0 23422.18 23578.78 729.80 o 12 14 0 46599.13 51808.68 1517.93 o 14 14 0 1545.55 548.44 121.48 o 16 14 0 211.76 348.41 91.00 o 18 14 0 20217.42 21380.57 639.17 o 20 14 0 1287.82 1983.40 145.02 o 22 14 0 3594.41 3149.10 188.68 o 24 14 0 594.11 917.63 110.77 o 1 15 0 143.03 527.39 82.61 o 3 15 0 6490.22 6264.53 245.20 o 5 15 0 5562.16 4524.42 263.75 o 7 15 0 2595.69 2429.47 215.70 o 9 15 0 4651.75 5547.86 256.38 o 11 15 0 20914.20 20731.90 658.25 o 13 15 0 6515.77 7739.74 311.05 o 15 15 0 6917.91 7283.42 302.45 o 17 15 0 655.79 461.42 96.12 o 19 15 0 8431.44 6608.97 286.35 o 21 15 0 882.89 636.99 100.42 o 0 16 0 345.79 1580.10 212.58 o 2 16 0 14520.45 14902.21 595.60 o 4 16 0 28725.68 27597.43 810.24 o 6 16 0 1174.42 1665.75 137.39 o 8 16 0 182.08 122.98 73.73 o 10 16 0 27854.96 28823.43 1101.41 o 12 16 0 197.23 133.79 91.14 o 14 16 0 1458.61 1342.47 119.96 o 16 16 0 6796.44 7457.52 309.62 o 18 16 0 11506.95 14646.08 1066.09 o 1 17 0 16409.23 14966.80 697.65 o 3 17 0 416.07 786.20 118.75 o 5 17 0 1680.10 1648.62 155.95 o 7 17 0 6127.06 4618.40 220.60 o 9 17 0 1734.33 1685.34 202.42 o 11 17 0 21772.20 19166.58 665.97 o -39 1 1 1635.14 939.07 185.08 o -37 1 1 3086.14 4345.12 376.76 o -35 1 1 2021.55 2485.98 269.86 o -33 1 1 14790.35 15403.68 800.49 o -31 1 1 51163.52 50805.93 2357.55 o -29 1 1 14089.34 16352.54 520.61 o -27 1 1 2095.84 2643.14 118.15 o -25 1 1 41474.32 43915.70 893.02 o -23 1 1 30746.25 29971.51 614.23 o -21 1 1 25249.96 23512.75 442.88 o -17 1 1 7459.51 10426.46 254.55 o -15 1 1 24674.74 37014.68 790.79 o -13 1 1 78296.89 62917.95 1992.91 o -11 1 1 56102.43 39850.94 1465.87 o -3 1 1 464.73 6563.73 237.90 o 3 1 1 281.31 8947.70 243.72 o 5 1 1 35210.78 42311.34 1348.04 o 11 1 1 23629.62 21311.98 491.84 o 17 1 1 7103.49 14040.02 310.10 o 19 1 1 11032.06 14597.85 312.50 o 21 1 1 20350.69 24639.89 539.11 o 23 1 1 10244.84 11633.48 331.58 o 25 1 1 527.09 1407.42 79.77 o 27 1 1 11168.02 12925.90 302.34 o 29 1 1 3574.97 4652.01 175.50 o 31 1 1 23015.72 22196.36 1089.21 o 33 1 1 4066.59 5643.54 415.15 o 35 1 1 9503.68 9082.47 710.73 o 37 1 1 2734.42 3403.79 354.17 o 39 1 1 1172.30 572.74 177.51 o -40 2 1 5711.51 4113.85 383.18 o -38 2 1 4942.87 4047.64 375.84 o -36 2 1 12956.35 12539.34 685.98 o -34 2 1 34094.26 37245.67 1759.76 o -32 2 1 1.74 380.68 150.17 o -30 2 1 3467.06 2203.43 341.43 o -28 2 1 73453.69 76688.03 1538.88 o -26 2 1 2503.57 1328.06 80.59 o -24 2 1 15278.09 16725.55 340.77 o -22 2 1 112462.36 112536.52 5042.30 o -20 2 1 47763.91 45755.79 926.42 o -18 2 1 630.43 1225.50 70.35 o -16 2 1 110227.88 98048.77 6161.76 o -14 2 1 4770.56 6541.05 175.88 o -12 2 1 95331.54 90831.92 3583.34 o -10 2 1 24065.01 18753.91 349.06 o -4 2 1 8203.55 4330.79 136.92 o -2 2 1 348.72 9601.25 313.16 o 0 2 1 62261.36 21958.79 1333.99 o 8 2 1 38329.14 31116.33 730.04 o 12 2 1 27903.20 29759.53 579.54 o 16 2 1 31925.93 33877.23 773.51 o 20 2 1 2815.42 4718.81 178.75 o 22 2 1 1758.47 3970.21 170.05 o 24 2 1 10816.54 9729.35 239.73 o 26 2 1 3794.47 4099.83 137.82 o 28 2 1 3900.92 3952.74 143.71 o 30 2 1 8321.73 9329.03 757.73 o 32 2 1 11098.92 9534.19 547.98 o 34 2 1 9763.91 10842.33 613.87 o 36 2 1 21.35 0.23 150.66 o 38 2 1 24402.22 22408.03 1114.32 o 40 2 1 3998.14 3563.75 637.75 o -39 3 1 5795.40 6606.73 468.09 o -37 3 1 18103.40 20514.44 1032.93 o -35 3 1 20740.00 21434.43 1135.64 o -33 3 1 2967.24 2839.95 236.19 o -31 3 1 78482.41 85166.30 3152.37 o -29 3 1 3957.49 5112.53 213.76 o -27 3 1 32030.40 28691.33 570.69 o -25 3 1 4211.35 2770.86 92.44 o -23 3 1 497.93 537.27 55.09 o -21 3 1 34331.48 35910.73 668.09 o -19 3 1 59129.61 70720.16 1840.19 o -17 3 1 35379.26 35700.13 692.25 o -15 3 1 34771.18 39636.38 890.10 o -13 3 1 61980.83 60877.52 2266.03 o -11 3 1 115773.17 106728.15 8274.91 o -9 3 1 31475.02 27744.93 1237.54 o -7 3 1 4343.59 4738.04 114.06 o -3 3 1 62039.02 69006.10 2494.96 o 1 3 1 4700.26 6504.30 136.58 o 3 3 1 66735.07 3125.30 225.28 o 7 3 1 2441.83 8331.51 264.49 o 9 3 1 15134.62 15008.26 373.75 o 11 3 1 160641.64 145880.16 9150.63 o 13 3 1 10745.93 10976.39 285.39 o 15 3 1 13.64 337.15 36.44 o 17 3 1 59054.88 71156.55 1855.41 o 21 3 1 27.87 -31.70 40.57 o 23 3 1 28604.46 25815.69 539.59 o 25 3 1 1676.08 3045.94 109.58 o 27 3 1 3782.12 4158.89 208.82 o 29 3 1 4245.84 5761.28 229.31 o 31 3 1 2897.05 3260.22 278.56 o 33 3 1 121.59 27.74 181.54 o 35 3 1 4722.25 5034.79 323.00 o 37 3 1 1858.46 2015.77 517.18 o 39 3 1 62.63 13.98 157.29 o -38 4 1 5063.07 5095.26 337.64 o -36 4 1 4900.05 5264.29 340.90 o -34 4 1 1392.86 2100.54 183.04 o -32 4 1 9919.22 8421.03 419.80 o -30 4 1 3195.28 4171.47 204.37 o -28 4 1 554.34 912.09 65.77 o -26 4 1 1341.11 1167.94 61.49 o -24 4 1 8149.90 6858.25 166.25 o -22 4 1 1420.54 673.78 59.83 o -20 4 1 3736.65 4641.86 136.87 o -18 4 1 11746.09 11208.79 218.99 o -16 4 1 26677.88 25066.65 472.79 o -14 4 1 37103.11 41467.02 805.49 o -10 4 1 59620.41 70505.07 1835.56 o -8 4 1 846.33 2651.19 136.03 o -4 4 1 11.04 1088.66 45.16 o 2 4 1 21438.36 30823.77 575.31 o 6 4 1 83807.99 88343.34 2504.97 o 8 4 1 159409.69 137249.89 8557.30 o 12 4 1 78636.88 69825.27 1995.71 o 14 4 1 25287.48 31234.14 586.76 o 16 4 1 101415.52 96986.57 2771.17 o 18 4 1 53062.58 58791.59 1423.94 o 20 4 1 2130.09 1282.80 115.87 o 22 4 1 11837.98 12125.40 272.84 o 24 4 1 361.70 227.04 45.11 o 26 4 1 1721.00 2096.93 240.31 o 28 4 1 40247.49 40024.45 1066.56 o 30 4 1 869.77 829.34 89.71 o 32 4 1 391.97 157.53 118.43 o 34 4 1 12243.26 10199.62 482.09 o 36 4 1 168.98 179.79 132.04 o 38 4 1 4296.36 5498.38 342.47 o -39 5 1 2646.23 2232.96 237.64 o -37 5 1 648.83 646.76 143.59 o -35 5 1 595.21 642.45 133.33 o -33 5 1 2586.02 2369.06 208.18 o -31 5 1 4196.43 4830.18 430.46 o -29 5 1 19500.42 21871.88 698.13 o -27 5 1 3222.07 4150.89 175.77 o -25 5 1 1211.52 1137.19 77.60 o -23 5 1 22076.56 23397.72 494.88 o -21 5 1 84259.56 86968.02 2252.56 o -19 5 1 12229.85 13896.00 305.51 o -17 5 1 34390.39 43690.92 995.37 o -15 5 1 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