#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/54/2015463.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_2015463_Fobs loop_ _publ_author_name 'Korlyukov, Alexander A.' 'Komissarov, Eugene A.' 'Alekseev, Nikolay V.' 'Pavlov, Konstantin V.' 'Krivolapova, Olga V.' 'Lachtin, Valentin G.' _publ_section_title ; Two germatranes with bulky substituents ; _journal_coeditor_code SQ3019 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m303 _journal_page_last m305 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.6407 _cell_length_b 7.2916 _cell_length_c 19.9426 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7101 _[local]_cod_data_source_file sq3019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.66 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 668.72 500.35 20.52 o 2 0 0 65363.07 60378.25 953.08 o 3 0 0 8074.20 7417.54 317.28 o 4 0 0 589.73 461.59 30.40 o 5 0 0 88.50 95.28 23.59 o 6 0 0 4236.17 3935.17 81.65 o 7 0 0 724.69 699.05 43.02 o 8 0 0 3619.15 3287.23 96.10 o 9 0 0 84.71 61.24 29.47 o 10 0 0 1873.33 1959.57 73.84 o 11 0 0 18.95 10.09 29.24 o 12 0 0 2150.94 2379.46 173.81 o 13 0 0 45.13 53.76 62.11 o 1 1 0 3425.48 3406.80 157.92 o 2 1 0 98.71 71.79 12.30 o 3 1 0 3456.94 3576.48 66.37 o 4 1 0 3123.56 2984.23 61.21 o 5 1 0 7601.38 7131.85 117.10 o 6 1 0 13.99 0.64 14.46 o 7 1 0 2628.97 2545.72 50.12 o 8 1 0 563.14 466.58 28.76 o 9 1 0 1728.81 1599.59 45.35 o 10 1 0 42.33 41.57 21.61 o 11 1 0 545.33 488.55 36.67 o 12 1 0 161.01 148.88 30.21 o 13 1 0 176.92 156.49 42.83 o 14 1 0 1.75 -1.04 57.42 o 0 2 0 313.51 262.12 28.76 o 1 2 0 3125.55 3623.86 62.76 o 2 2 0 7180.23 8443.06 572.78 o 3 2 0 1134.24 1199.69 34.97 o 4 2 0 3598.68 3895.18 83.22 o 5 2 0 36.12 32.36 16.51 o 6 2 0 1381.55 1260.38 35.46 o 7 2 0 107.72 84.71 20.13 o 8 2 0 217.28 199.65 24.05 o 9 2 0 2.61 10.17 20.49 o 10 2 0 169.79 162.51 28.26 o 11 2 0 14.67 9.91 30.98 o 12 2 0 107.60 96.28 52.64 o 13 2 0 17.93 11.79 44.63 o 14 2 0 3.40 -1.70 42.99 o 1 3 0 2713.89 2717.97 52.26 o 2 3 0 4318.24 5182.62 85.68 o 3 3 0 4735.73 4805.24 112.83 o 4 3 0 2137.26 2227.62 74.20 o 5 3 0 7964.87 7872.56 169.74 o 6 3 0 22.34 20.34 20.44 o 7 3 0 4671.71 4595.02 101.33 o 8 3 0 417.88 336.40 33.48 o 9 3 0 563.31 531.22 53.08 o 10 3 0 975.45 1017.39 66.20 o 11 3 0 697.48 677.75 81.59 o 12 3 0 1.09 -7.69 43.03 o 13 3 0 228.12 205.34 66.21 o 14 3 0 7.53 3.49 48.76 o 0 4 0 2367.37 2717.29 202.51 o 1 4 0 205.01 242.57 24.60 o 2 4 0 1385.33 1330.26 41.58 o 3 4 0 563.31 628.13 49.20 o 4 4 0 476.94 422.27 45.69 o 5 4 0 299.66 264.26 43.24 o 6 4 0 1405.05 1355.10 72.01 o 7 4 0 14.79 15.66 33.29 o 8 4 0 196.59 235.17 46.70 o 9 4 0 41.20 40.05 35.87 o 10 4 0 103.20 117.51 56.63 o 11 4 0 1.63 -0.68 46.07 o 12 4 0 397.63 416.11 77.88 o 13 4 0 99.95 101.67 62.58 o 1 5 0 595.72 591.49 32.79 o 2 5 0 206.90 184.61 26.17 o 3 5 0 578.30 575.20 52.42 o 4 5 0 100.78 87.59 36.47 o 5 5 0 1263.64 1326.85 73.42 o 6 5 0 0.11 3.00 32.37 o 7 5 0 796.41 855.30 67.92 o 8 5 0 266.30 294.74 52.72 o 9 5 0 294.87 262.62 51.90 o 10 5 0 0.07 6.95 49.64 o 11 5 0 49.59 58.97 57.59 o 12 5 0 4.07 3.48 53.41 o 0 6 0 11066.46 11758.68 192.07 o 1 6 0 33.03 36.02 23.98 o 2 6 0 4886.89 5120.65 99.03 o 3 6 0 510.85 491.38 54.05 o 4 6 0 2662.04 2759.37 102.84 o 5 6 0 9.69 23.84 34.66 o 6 6 0 2838.47 3011.34 112.18 o 7 6 0 22.09 17.53 38.36 o 8 6 0 2393.04 2371.29 104.39 o 9 6 0 23.76 17.51 51.10 o 10 6 0 928.43 985.05 102.96 o 11 6 0 19.46 -8.07 51.54 o 1 7 0 3771.29 3930.48 132.33 o 2 7 0 474.64 462.90 50.38 o 3 7 0 1085.73 1062.62 65.38 o 4 7 0 11.51 6.15 35.91 o 5 7 0 1893.38 1915.60 95.18 o 6 7 0 33.05 29.71 41.34 o 7 7 0 1453.72 1567.37 91.88 o 8 7 0 5.71 -0.63 50.37 o 9 7 0 803.72 881.00 101.81 o 10 7 0 0.09 5.78 57.56 o 0 8 0 440.75 457.76 134.14 o 1 8 0 184.11 187.05 76.03 o 2 8 0 519.55 483.38 67.11 o 3 8 0 37.53 41.03 45.33 o 4 8 0 1.49 -2.28 35.19 o 5 8 0 1.58 -5.76 33.97 o 6 8 0 19.82 18.54 41.88 o 7 8 0 23.24 12.29 51.87 o 8 8 0 28.26 13.94 55.56 o 9 8 0 32.07 30.59 59.59 o 1 9 0 966.98 940.44 117.50 o 2 9 0 9.48 14.27 60.90 o 3 9 0 2133.03 1955.27 146.32 o 4 9 0 2.74 3.78 46.56 o 5 9 0 1261.44 1239.03 97.37 o 6 9 0 0.04 -2.85 55.18 o 7 9 0 557.78 600.25 139.36 o 0 10 0 547.41 479.16 145.63 o 1 10 0 16.66 -10.63 66.78 o 2 10 0 222.07 209.55 86.99 o 3 10 0 32.33 8.09 65.79 o -14 1 1 510.55 411.30 91.87 o -13 1 1 98.74 110.72 39.73 o -12 1 1 1609.81 1705.86 58.53 o -11 1 1 183.31 146.26 28.55 o -10 1 1 1442.53 1394.91 46.11 o -8 1 1 1271.57 1226.83 40.26 o -7 1 1 2077.35 1872.12 90.03 o -6 1 1 4353.47 4570.07 72.56 o -4 1 1 5580.77 5516.51 132.29 o -2 1 1 9321.16 9460.44 143.56 o -1 1 1 11012.62 11801.04 301.06 o 0 1 1 16686.55 19127.42 212.79 o 1 1 1 12998.08 13971.69 308.21 o 2 1 1 6757.62 6967.47 79.76 o 3 1 1 1386.17 1097.06 603.13 o 7 1 1 2786.92 2751.19 94.62 o 8 1 1 1013.67 885.75 34.18 o 9 1 1 972.37 992.11 53.36 o 10 1 1 1712.58 1708.64 49.72 o 11 1 1 218.47 208.32 29.61 o 12 1 1 1760.42 1905.94 68.74 o 13 1 1 72.29 36.39 46.49 o 14 1 1 727.73 924.39 119.01 o -14 2 1 63.32 67.09 53.67 o -13 2 1 446.79 466.43 74.10 o -12 2 1 340.12 374.94 50.33 o -11 2 1 1147.50 1101.66 55.15 o -10 2 1 178.99 207.00 29.98 o -9 2 1 1529.53 1591.17 57.49 o -8 2 1 107.80 64.00 20.48 o -7 2 1 3349.12 3060.53 65.79 o -6 2 1 848.84 801.69 30.80 o -5 2 1 5087.02 4755.46 73.11 o -4 2 1 4776.78 4761.93 101.33 o -3 2 1 5614.10 5559.04 204.80 o -2 2 1 4061.42 5443.95 1449.48 o 0 2 1 520.03 533.10 26.04 o 1 2 1 2577.99 2986.22 236.19 o 4 2 1 4597.75 4675.75 84.01 o 5 2 1 6890.22 7010.95 156.53 o 6 2 1 776.85 659.09 31.29 o 7 2 1 3103.23 2951.85 58.89 o 8 2 1 138.08 131.11 25.31 o 9 2 1 1241.67 1153.19 49.42 o 10 2 1 120.25 84.33 27.73 o 11 2 1 1458.83 1517.14 104.39 o 12 2 1 172.01 81.23 50.42 o 13 2 1 411.72 378.89 70.68 o 14 2 1 43.27 30.32 50.12 o -14 3 1 2.32 -2.44 48.53 o -13 3 1 3.49 2.21 47.26 o -12 3 1 62.61 61.35 52.40 o -11 3 1 8.22 5.14 32.30 o -10 3 1 16.70 25.39 34.36 o -9 3 1 49.53 47.93 35.47 o -8 3 1 186.50 179.05 41.74 o -7 3 1 483.84 461.47 35.31 o -6 3 1 189.90 133.53 23.37 o -5 3 1 30.54 18.39 21.03 o -4 3 1 35.50 30.07 20.51 o -3 3 1 1279.43 1497.22 62.99 o -2 3 1 233.55 192.80 24.92 o 0 3 1 928.78 939.12 32.96 o 1 3 1 280.68 377.17 26.99 o 2 3 1 123.75 107.84 27.66 o 3 3 1 1196.36 1452.67 41.34 o 4 3 1 16.56 12.08 17.92 o 5 3 1 13.25 10.20 19.23 o 6 3 1 346.72 307.70 30.58 o 7 3 1 544.22 491.78 35.63 o 8 3 1 183.51 182.56 30.37 o 9 3 1 23.27 10.94 30.82 o 10 3 1 7.68 29.28 32.03 o 11 3 1 18.15 15.43 45.46 o 12 3 1 30.47 13.83 45.87 o 13 3 1 4.47 -4.87 44.89 o 14 3 1 1.02 -9.57 46.90 o -13 4 1 182.78 182.92 70.08 o -12 4 1 127.73 140.77 64.02 o -11 4 1 1080.27 1176.45 104.33 o -10 4 1 207.97 221.25 50.37 o -9 4 1 1062.14 1167.61 75.97 o -8 4 1 218.66 208.57 47.04 o -7 4 1 1457.11 1425.46 75.48 o -6 4 1 355.09 364.67 49.12 o -5 4 1 2640.77 2777.05 105.26 o -4 4 1 257.21 224.96 74.64 o -3 4 1 2371.08 2193.43 288.73 o -2 4 1 739.18 823.78 89.10 o -1 4 1 707.46 656.45 32.37 o 0 4 1 2299.13 2481.56 51.96 o 1 4 1 542.32 516.29 28.80 o 2 4 1 1836.99 1695.96 51.59 o 3 4 1 1979.11 2078.48 74.70 o 4 4 1 604.66 593.48 49.62 o 5 4 1 3111.86 3298.77 98.77 o 6 4 1 615.02 617.16 55.56 o 7 4 1 1839.65 1935.73 84.16 o 8 4 1 327.89 336.25 48.77 o 9 4 1 796.55 724.60 60.32 o 10 4 1 86.75 7.05 44.44 o 11 4 1 662.14 442.83 75.58 o 12 4 1 63.64 1.93 49.27 o 13 4 1 185.69 183.30 67.32 o -12 5 1 656.14 652.00 92.30 o -11 5 1 304.17 319.55 75.12 o -10 5 1 709.07 613.06 85.34 o -9 5 1 232.33 164.54 48.72 o -8 5 1 1235.69 1347.50 82.06 o -6 5 1 2364.18 2566.87 97.93 o -5 5 1 869.04 861.16 63.97 o -4 5 1 1923.40 1969.00 83.79 o -3 5 1 1298.58 1214.86 172.30 o -2 5 1 4109.81 4258.49 137.47 o -1 5 1 1263.36 1245.99 43.95 o 0 5 1 5723.69 6074.36 87.34 o 1 5 1 1240.55 1258.97 42.92 o 2 5 1 4690.14 4933.84 82.66 o 3 5 1 773.04 773.77 58.26 o 4 5 1 2532.83 2650.43 93.83 o 5 5 1 409.74 332.79 58.14 o 6 5 1 1641.64 1775.07 83.42 o 7 5 1 562.73 540.77 56.90 o 8 5 1 739.83 663.13 61.40 o 9 5 1 441.62 450.73 74.31 o 10 5 1 1066.52 1297.94 110.13 o 11 5 1 313.09 324.00 73.05 o 12 5 1 1042.56 1306.95 117.20 o -11 6 1 287.90 328.35 81.11 o -10 6 1 62.80 80.23 58.93 o -9 6 1 28.16 34.67 54.73 o -8 6 1 63.84 28.40 41.01 o -7 6 1 5.71 -5.99 36.70 o -6 6 1 62.08 75.35 42.17 o -5 6 1 28.60 28.18 35.35 o -4 6 1 359.23 339.16 50.88 o -3 6 1 174.44 160.71 42.38 o -2 6 1 531.86 480.33 42.10 o -1 6 1 1026.13 1029.31 49.95 o 0 6 1 1301.78 1306.75 47.27 o 1 6 1 1042.75 1068.40 49.36 o 2 6 1 265.94 259.58 40.89 o 3 6 1 273.62 274.91 45.24 o 4 6 1 326.80 302.52 49.42 o 5 6 1 58.16 82.14 40.78 o 6 6 1 27.43 9.22 35.25 o 7 6 1 2.76 1.76 36.54 o 8 6 1 149.09 171.47 63.84 o 9 6 1 11.57 0.83 50.04 o 10 6 1 24.74 8.20 52.42 o 11 6 1 248.87 256.48 77.12 o -10 7 1 283.16 313.26 81.44 o -9 7 1 62.41 50.58 56.24 o -8 7 1 283.02 238.99 56.18 o -7 7 1 163.96 176.90 52.92 o -6 7 1 589.49 541.67 62.65 o -5 7 1 108.93 102.94 44.50 o -4 7 1 1353.29 1506.70 87.50 o -3 7 1 277.70 233.89 48.28 o -2 7 1 904.66 951.29 62.26 o -1 7 1 871.49 887.45 72.95 o 0 7 1 1094.07 1126.29 63.21 o 1 7 1 1343.53 1327.97 85.08 o 2 7 1 1139.54 1189.45 67.01 o 3 7 1 492.44 460.65 50.99 o 4 7 1 1201.81 1220.66 75.41 o 5 7 1 122.60 121.62 45.05 o 6 7 1 532.37 573.78 63.61 o 7 7 1 91.31 57.98 52.45 o 8 7 1 438.19 459.71 79.89 o 9 7 1 93.17 112.78 66.08 o 10 7 1 320.75 312.04 81.48 o -9 8 1 804.81 875.89 106.29 o -8 8 1 183.80 211.66 73.28 o -7 8 1 1072.47 1076.00 83.91 o -6 8 1 659.20 712.75 73.86 o -5 8 1 1858.14 2047.83 104.92 o -4 8 1 1374.50 1426.48 88.80 o -3 8 1 1593.87 1579.13 96.89 o -2 8 1 551.89 581.50 69.41 o -1 8 1 1147.84 1175.00 119.76 o 0 8 1 188.58 203.65 77.27 o 1 8 1 683.37 678.75 100.19 o 2 8 1 1232.20 1180.02 87.79 o 3 8 1 1221.25 1305.65 92.54 o 4 8 1 1254.61 1247.15 91.78 o 5 8 1 2295.68 2453.95 109.43 o 6 8 1 425.87 470.89 78.03 o 7 8 1 997.77 1057.78 104.38 o 8 8 1 132.16 131.21 64.90 o 9 8 1 510.07 528.01 90.97 o -7 9 1 48.01 44.37 59.79 o -6 9 1 361.32 262.37 83.45 o -5 9 1 19.35 6.53 46.44 o -4 9 1 271.13 227.67 62.16 o -3 9 1 42.02 34.32 65.62 o -2 9 1 62.11 55.65 68.27 o -1 9 1 92.01 76.31 69.36 o 0 9 1 165.97 140.05 77.46 o 1 9 1 220.63 251.06 86.73 o 2 9 1 25.65 6.89 63.37 o 3 9 1 51.72 55.27 67.43 o 4 9 1 107.49 94.74 55.74 o 5 9 1 13.16 11.28 59.16 o 6 9 1 188.43 161.56 73.94 o 7 9 1 22.26 20.88 86.12 o -3 10 1 700.76 680.51 112.21 o -2 10 1 221.52 169.97 82.80 o -1 10 1 210.88 201.70 84.88 o 0 10 1 168.53 135.45 81.72 o 1 10 1 121.36 126.48 78.18 o 2 10 1 246.69 212.69 86.90 o 3 10 1 311.51 240.62 122.66 o -13 0 2 1198.11 1420.59 86.87 o -12 0 2 626.62 560.24 53.16 o -11 0 2 1592.28 1702.74 75.07 o -9 0 2 1460.43 1296.40 115.61 o -8 0 2 937.60 732.90 119.60 o -7 0 2 3741.57 3737.19 163.39 o -6 0 2 4083.95 4276.76 128.85 o -5 0 2 15725.36 17394.18 437.70 o -4 0 2 5206.89 4718.74 114.61 o -2 0 2 995.51 984.87 61.90 o -1 0 2 19266.09 20332.82 880.29 o 0 0 2 6207.03 6467.91 530.67 o 1 0 2 22589.66 23428.16 323.24 o 2 0 2 1502.23 1321.81 32.41 o 3 0 2 8292.20 1563.38 130.23 o 4 0 2 4669.13 4004.45 143.07 o 6 0 2 2228.37 1975.60 317.90 o 7 0 2 4107.96 3965.33 84.38 o 8 0 2 1627.39 1617.33 81.37 o 9 0 2 2283.13 2262.65 128.21 o 11 0 2 1347.67 1263.89 63.11 o 12 0 2 799.40 836.18 103.35 o 13 0 2 991.87 1028.78 114.31 o 14 0 2 230.84 213.48 81.43 o -14 1 2 9.88 7.68 40.55 o -13 1 2 392.76 379.15 43.30 o -12 1 2 140.18 174.81 36.58 o -11 1 2 43.02 40.80 24.76 o -10 1 2 641.60 660.42 36.24 o -9 1 2 650.15 639.11 34.23 o -8 1 2 1427.23 1490.24 44.32 o -7 1 2 1577.31 1501.17 42.44 o -6 1 2 954.40 843.46 36.06 o -5 1 2 363.60 410.78 62.11 o -4 1 2 1448.91 1252.88 32.53 o -3 1 2 2152.53 2253.08 39.27 o -2 1 2 686.28 798.70 50.66 o -1 1 2 25377.48 26641.30 1062.51 o 0 1 2 3513.56 3872.42 61.38 o 1 1 2 26137.28 27200.80 235.56 o 2 1 2 1377.34 1273.45 27.68 o 4 1 2 862.40 680.18 77.54 o 5 1 2 789.72 814.20 36.06 o 6 1 2 1105.53 943.20 29.98 o 8 1 2 794.66 503.53 62.15 o 9 1 2 444.14 400.48 28.40 o 10 1 2 653.50 603.98 35.72 o 11 1 2 53.15 67.89 29.11 o 12 1 2 118.37 79.80 31.09 o 13 1 2 452.82 525.09 96.56 o 14 1 2 6.54 -7.83 57.42 o -14 2 2 15.03 4.44 46.14 o -13 2 2 88.83 25.25 35.98 o -12 2 2 152.44 185.76 38.03 o -11 2 2 115.21 151.80 35.26 o -10 2 2 3.23 2.48 25.00 o -8 2 2 53.80 36.76 19.78 o -7 2 2 3894.08 4163.67 67.46 o -6 2 2 371.92 399.83 25.74 o -5 2 2 3479.73 3415.95 96.25 o -4 2 2 198.28 231.14 19.45 o -3 2 2 1087.19 1112.02 35.79 o -2 2 2 778.97 709.43 85.71 o -1 2 2 2841.15 3034.77 81.42 o 0 2 2 128.01 114.27 18.03 o 1 2 2 1119.55 1427.84 72.16 o 2 2 2 398.02 395.47 30.35 o 3 2 2 911.36 980.02 34.00 o 4 2 2 166.11 190.32 23.14 o 5 2 2 2313.93 2059.41 185.43 o 6 2 2 281.80 203.29 24.87 o 8 2 2 50.45 44.26 23.65 o 10 2 2 6.73 9.24 23.60 o 11 2 2 77.67 51.92 46.52 o 12 2 2 102.21 62.58 49.53 o 13 2 2 196.65 230.17 66.02 o 14 2 2 32.84 33.16 52.50 o -14 3 2 259.33 234.00 72.69 o -13 3 2 44.91 45.91 53.43 o -12 3 2 726.37 677.53 86.43 o -11 3 2 278.99 124.23 73.07 o -10 3 2 1946.46 2230.11 95.09 o -9 3 2 277.88 243.71 46.11 o -8 3 2 1773.41 1892.21 83.40 o -7 3 2 2046.07 1961.92 56.36 o -6 3 2 4516.37 4534.72 70.69 o -5 3 2 1864.49 1868.42 59.69 o -4 3 2 5330.46 5514.03 100.04 o -3 3 2 2598.79 2347.48 230.85 o -1 3 2 1479.27 1477.36 37.66 o 0 3 2 9324.13 9951.36 119.32 o 1 3 2 604.51 678.73 30.38 o 2 3 2 4794.70 5307.50 177.58 o 3 3 2 1214.45 1383.05 210.87 o 4 3 2 3497.25 3681.01 210.17 o 5 3 2 2046.40 2115.42 55.23 o 6 3 2 3790.16 3677.55 156.23 o 7 3 2 1709.83 1724.92 54.42 o 8 3 2 1284.79 1283.58 50.75 o 9 3 2 373.77 400.99 48.11 o 11 3 2 548.78 770.30 84.85 o 12 3 2 771.16 837.63 88.73 o 13 3 2 33.84 25.51 50.04 o 14 3 2 320.38 406.34 79.52 o -13 4 2 117.67 84.45 59.97 o -12 4 2 309.02 320.26 74.31 o -11 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