#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223152.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_2223152_Fobs loop_ _publ_author_name 'Amadoruge, Monika L.' 'Rheingold, Arnold L.' 'Weinert, Charles S.' _publ_section_title ; 2,2,3,3,5,5,6,6-Octa-p-tolyl-1,4-dioxa-2,3,5,6-tetragermacyclohexane dichloromethane disolvate ; _journal_coeditor_code LH2875 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2186 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 110.941 _cell_angle_beta 94.766 _cell_angle_gamma 109.069 _cell_length_a 10.7810 _cell_length_b 11.9051 _cell_length_c 12.2951 _exptl_crystal_F_000 620.00 _reflns_d_resolution_high 0.8264 _[local]_cod_data_source_file lh2875Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wein65_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.78 _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' 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 4625.67 4838.31 123.06 o 2 0 0 2747.53 3188.64 47.24 o 3 0 0 66.65 87.05 5.43 o 4 0 0 1970.43 1815.40 34.59 o 5 0 0 37.48 45.78 5.62 o 6 0 0 4.99 20.58 5.27 o 7 0 0 597.12 616.48 21.72 o 8 0 0 1687.29 1710.06 54.92 o 9 0 0 154.84 149.13 16.93 o 10 0 0 2638.52 2654.58 79.80 o 11 0 0 1802.50 1864.07 67.87 o 12 0 0 307.10 293.70 35.16 o -12 1 0 994.66 1009.79 55.59 o -11 1 0 207.30 238.17 21.99 o -10 1 0 50.66 50.89 13.44 o -9 1 0 43.96 53.21 11.68 o -8 1 0 79.11 98.08 12.66 o -7 1 0 179.51 186.39 11.76 o -6 1 0 1911.15 2004.78 41.53 o -5 1 0 8875.03 9292.22 134.12 o -4 1 0 14237.20 15113.27 394.68 o -3 1 0 36854.30 41516.21 1013.81 o -2 1 0 774.92 767.68 12.92 o -1 1 0 4879.88 5115.69 181.43 o 0 1 0 4698.29 5038.38 78.29 o 1 1 0 411.60 490.49 11.55 o 2 1 0 5884.53 6599.39 92.47 o 3 1 0 97.94 83.91 8.44 o 4 1 0 324.51 310.76 12.14 o 5 1 0 873.66 808.24 22.78 o 6 1 0 2855.37 2974.25 56.82 o 7 1 0 1911.66 2010.39 58.70 o 8 1 0 416.75 457.61 27.09 o 9 1 0 666.30 699.08 36.06 o 10 1 0 1097.92 1172.57 50.57 o 11 1 0 1098.79 1064.66 68.25 o -12 2 0 6.11 9.89 7.65 o -11 2 0 97.74 85.13 16.03 o -10 2 0 700.55 758.19 37.23 o -9 2 0 1183.82 1242.33 46.32 o -8 2 0 1598.31 1620.80 40.11 o -7 2 0 165.00 130.00 10.18 o -6 2 0 3325.89 3237.97 61.19 o -5 2 0 16197.33 16420.26 266.14 o -4 2 0 8738.55 9488.40 115.60 o -3 2 0 1428.57 1711.00 26.19 o -2 2 0 68.83 82.27 2.97 o -1 2 0 6441.50 6884.76 81.19 o 0 2 0 721.28 723.39 15.30 o 1 2 0 2378.66 2622.22 45.12 o 2 2 0 853.65 946.58 24.30 o 3 2 0 489.67 549.89 17.89 o 4 2 0 1033.57 891.69 54.03 o 5 2 0 5683.41 5633.45 121.98 o 6 2 0 7103.30 7259.88 107.21 o 7 2 0 190.55 232.92 16.39 o 8 2 0 17.53 22.23 10.86 o 9 2 0 578.98 510.35 42.92 o 10 2 0 590.18 565.68 48.09 o 11 2 0 112.46 87.39 21.72 o -12 3 0 92.21 102.72 15.59 o -11 3 0 1179.22 1280.58 51.93 o -10 3 0 362.98 375.12 49.90 o -9 3 0 9572.74 9984.42 191.21 o -8 3 0 1506.41 1522.94 38.86 o -7 3 0 22.84 14.29 4.69 o -6 3 0 6307.77 6818.04 90.62 o -5 3 0 1556.14 1663.12 29.22 o -4 3 0 674.07 562.25 13.79 o -3 3 0 290.22 294.72 6.43 o -2 3 0 11832.14 12774.20 148.65 o -1 3 0 44849.15 49481.53 825.87 o 0 3 0 353.65 410.02 10.86 o 1 3 0 4516.25 4306.24 62.09 o 2 3 0 4274.33 4177.13 72.44 o 3 3 0 17.60 23.50 12.67 o 4 3 0 1725.50 1714.24 41.23 o 5 3 0 4309.17 4640.97 88.40 o 6 3 0 899.61 953.48 32.67 o 7 3 0 2078.20 1931.79 83.77 o 8 3 0 591.84 602.91 47.05 o 9 3 0 357.39 312.31 34.64 o 10 3 0 588.22 567.75 50.16 o -12 4 0 34.11 30.77 9.66 o -11 4 0 878.71 954.73 43.43 o -10 4 0 1511.99 1541.14 53.74 o -9 4 0 4336.17 4617.38 86.17 o -8 4 0 444.46 463.08 22.11 o -7 4 0 8.16 27.25 4.63 o -6 4 0 55.52 67.40 5.81 o -5 4 0 362.41 342.29 11.70 o -4 4 0 8999.50 8588.80 102.98 o -3 4 0 15.79 9.62 1.74 o -2 4 0 2130.64 2169.34 51.52 o -1 4 0 10631.58 11292.54 158.01 o 0 4 0 7039.53 7053.68 103.96 o 1 4 0 2384.74 2205.25 44.86 o 2 4 0 2702.59 2881.32 48.46 o 3 4 0 29.58 35.39 13.44 o 4 4 0 20.21 22.54 8.79 o 5 4 0 21.88 13.99 5.25 o 7 4 0 44.96 24.30 13.96 o 8 4 0 755.23 734.25 53.78 o 9 4 0 14.56 -7.76 7.76 o -12 5 0 81.89 44.47 22.23 o -11 5 0 24.84 34.79 9.85 o -10 5 0 130.76 139.04 14.83 o -9 5 0 1166.00 1230.97 36.22 o -8 5 0 576.49 581.27 22.35 o -7 5 0 55.20 71.91 6.53 o -6 5 0 2723.04 2570.23 43.25 o -5 5 0 3452.24 3420.81 55.80 o -4 5 0 3611.48 3320.52 43.54 o -3 5 0 8400.12 8280.05 199.64 o -2 5 0 1039.16 1024.26 19.13 o -1 5 0 504.60 621.15 13.72 o 0 5 0 2501.25 2456.50 41.68 o 1 5 0 1024.23 927.83 24.55 o 2 5 0 959.03 876.12 27.48 o 3 5 0 674.76 711.43 28.87 o 4 5 0 12.66 6.53 3.97 o 5 5 0 2686.47 2721.37 101.35 o 6 5 0 1120.41 1060.00 61.53 o 7 5 0 1524.51 1450.91 77.56 o 8 5 0 445.04 370.23 40.85 o 9 5 0 149.29 121.00 25.34 o -12 6 0 22.31 30.51 18.10 o -11 6 0 249.84 195.97 34.64 o -10 6 0 2164.53 2390.56 57.10 o -9 6 0 2000.45 2134.20 73.54 o -8 6 0 1108.14 1061.71 26.66 o -7 6 0 163.20 217.42 10.97 o -6 6 0 601.25 548.48 17.10 o -5 6 0 3806.32 3516.91 39.78 o -4 6 0 2841.67 2818.79 39.98 o -3 6 0 2.47 8.18 2.47 o -2 6 0 2580.94 2730.19 39.09 o -1 6 0 942.56 928.77 18.77 o 0 6 0 780.97 664.01 18.76 o 1 6 0 1740.03 1681.46 34.69 o 2 6 0 2475.87 2519.52 56.92 o 3 6 0 816.14 856.09 30.06 o 4 6 0 252.54 276.94 17.04 o 5 6 0 1425.41 1389.38 70.32 o 6 6 0 3532.77 3708.47 134.44 o 7 6 0 322.68 332.48 37.75 o 8 6 0 333.62 278.70 36.20 o -12 7 0 56.20 84.80 24.82 o -11 7 0 74.56 85.32 23.79 o -10 7 0 3684.87 4095.34 110.75 o -9 7 0 2062.80 2255.67 73.06 o -8 7 0 868.07 845.92 24.00 o -7 7 0 14.39 34.59 5.21 o -6 7 0 316.23 300.36 9.62 o -5 7 0 152.69 107.68 6.40 o -4 7 0 442.85 406.12 18.23 o -3 7 0 5758.22 6241.05 77.86 o -2 7 0 895.87 1036.41 21.38 o -1 7 0 619.80 635.58 15.92 o 0 7 0 1255.52 1178.37 23.40 o 1 7 0 6033.50 5906.19 90.51 o 2 7 0 3097.61 3049.90 67.76 o 3 7 0 1163.65 1176.28 38.10 o 4 7 0 170.83 178.91 24.30 o 5 7 0 36.71 34.64 15.00 o 6 7 0 1510.66 1443.67 79.11 o 7 7 0 31.73 24.82 15.00 o -12 8 0 186.77 231.65 38.26 o -11 8 0 426.31 542.66 35.70 o -10 8 0 233.88 278.59 24.83 o -9 8 0 217.73 217.32 21.27 o -8 8 0 12.09 15.96 7.33 o -7 8 0 92.46 105.62 17.03 o -6 8 0 10.34 10.59 2.42 o -5 8 0 2089.04 2072.85 32.68 o -4 8 0 8493.99 8476.14 101.34 o -3 8 0 3078.87 3102.48 47.16 o -2 8 0 2469.91 2422.51 39.02 o -1 8 0 5.22 5.77 2.46 o 0 8 0 515.02 500.40 22.50 o 1 8 0 659.58 721.86 28.21 o 2 8 0 641.54 619.09 26.99 o 3 8 0 183.01 173.64 17.00 o 4 8 0 195.36 153.05 24.30 o 5 8 0 230.30 172.19 27.41 o 6 8 0 252.17 240.44 33.09 o -12 9 0 5.52 -1.03 12.41 o -11 9 0 15.38 22.56 10.42 o -10 9 0 228.31 232.93 23.53 o -9 9 0 727.21 809.32 42.74 o -8 9 0 1046.08 1151.16 63.29 o -7 9 0 934.89 1027.40 37.12 o -6 9 0 2.27 16.53 6.26 o -5 9 0 136.71 131.01 8.90 o -4 9 0 1096.34 1125.41 38.50 o -3 9 0 956.33 890.10 22.10 o -2 9 0 5.19 2.95 4.48 o -1 9 0 53.55 58.96 12.55 o 0 9 0 93.59 105.69 13.53 o 1 9 0 22.38 17.37 7.24 o 2 9 0 668.19 700.36 35.01 o 3 9 0 195.17 205.28 27.41 o 4 9 0 142.44 165.98 25.85 o 5 9 0 598.90 565.68 50.16 o -11 10 0 205.43 207.02 39.04 o -10 10 0 663.77 662.26 40.41 o -9 10 0 1589.16 1743.07 67.82 o -8 10 0 478.37 493.53 26.40 o -7 10 0 36.64 65.03 9.32 o -6 10 0 1.54 5.91 3.48 o -5 10 0 2038.92 2100.08 54.26 o -4 10 0 155.24 168.85 13.84 o -3 10 0 1309.36 1320.18 48.35 o -2 10 0 135.94 139.23 15.64 o -1 10 0 5.45 5.19 6.72 o 0 10 0 732.20 809.63 44.47 o 1 10 0 1793.81 1916.78 64.02 o 2 10 0 2148.04 2226.79 71.09 o 3 10 0 219.26 197.52 28.44 o 4 10 0 143.97 123.06 23.79 o -10 11 0 400.25 394.87 31.39 o -9 11 0 445.13 447.48 33.42 o -8 11 0 660.33 709.25 32.88 o -7 11 0 2.71 6.03 5.28 o -6 11 0 275.61 341.61 28.32 o -5 11 0 571.89 565.38 94.62 o -4 11 0 657.96 749.24 61.01 o -3 11 0 1028.62 1094.13 74.46 o -2 11 0 443.48 431.24 45.50 o -1 11 0 1.75 4.17 6.09 o 0 11 0 523.61 595.22 33.79 o 1 11 0 1368.64 1386.10 55.38 o 2 11 0 1334.08 1372.84 74.46 o -9 12 0 59.28 88.61 15.53 o -8 12 0 144.90 150.50 16.62 o -7 12 0 38.03 44.73 14.63 o -6 12 0 27.85 28.50 11.11 o -5 12 0 1044.95 1170.50 56.98 o -4 12 0 1653.82 1719.28 100.83 o -3 12 0 1387.84 1471.60 92.04 o -2 12 0 920.92 979.86 72.91 o -1 12 0 0.58 -8.27 8.27 o 0 12 0 222.06 206.83 32.06 o -7 13 0 1027.97 1051.73 55.15 o -6 13 0 35.09 16.03 12.07 o -5 13 0 28.46 19.70 11.26 o -4 13 0 1177.42 1390.42 93.07 o -3 13 0 615.76 596.71 58.95 o -2 13 0 14.98 8.27 10.34 o 1 -13 1 4.06 3.62 11.38 o 2 -13 1 52.46 63.08 18.61 o 3 -13 1 1491.74 1538.30 98.24 o 4 -13 1 111.63 116.34 26.37 o 5 -13 1 990.41 945.21 74.98 o 6 -13 1 14.25 35.69 13.70 o 7 -13 1 371.75 440.46 34.17 o 8 -13 1 434.09 492.58 40.85 o -1 -12 1 131.63 138.85 17.50 o 0 -12 1 527.48 498.45 32.18 o 1 -12 1 69.41 75.82 12.73 o 2 -12 1 83.27 91.01 23.27 o 3 -12 1 2474.09 2326.84 119.96 o 4 -12 1 2122.72 2329.94 118.93 o 5 -12 1 1028.70 981.93 73.42 o 6 -12 1 11.73 14.67 9.68 o 7 -12 1 3.07 12.95 6.95 o 8 -12 1 31.44 35.47 9.55 o 9 -12 1 3.64 18.94 9.32 o 10 -12 1 34.41 40.41 12.05 o -3 -11 1 15.69 31.02 14.48 o -2 -11 1 1517.80 1614.38 61.62 o -1 -11 1 1459.40 1461.29 56.22 o 0 -11 1 1078.84 964.39 79.63 o 1 -11 1 373.96 394.21 39.81 o 2 -11 1 204.56 236.55 20.07 o 3 -11 1 320.43 385.07 24.96 o 4 -11 1 1205.21 1135.50 75.49 o 5 -11 1 58.46 90.25 8.87 o 6 -11 1 95.98 96.30 14.33 o 7 -11 1 0.25 0.68 3.16 o 8 -11 1 215.84 227.36 15.31 o 9 -11 1 190.50 230.48 23.11 o 10 -11 1 421.32 444.05 57.40 o 11 -11 1 81.22 112.75 17.73 o -4 -10 1 30.34 9.31 12.41 o -3 -10 1 357.80 418.83 39.30 o -2 -10 1 1005.12 1111.87 47.56 o -1 -10 1 2796.40 2841.80 81.11 o 0 -10 1 426.02 452.12 27.70 o 1 -10 1 5.43 -4.34 4.34 o 2 -10 1 835.23 877.76 39.56 o 3 -10 1 277.04 300.86 15.78 o 4 -10 1 37.09 34.21 6.35 o 5 -10 1 286.52 296.08 12.03 o 6 -10 1 78.80 74.30 6.73 o 7 -10 1 370.70 408.39 15.12 o 8 -10 1 1577.26 1647.60 49.25 o 9 -10 1 3070.83 3246.89 97.55 o 10 -10 1 1761.27 2102.25 76.61 o 11 -10 1 3.19 -2.43 8.53 o -6 -9 1 1831.78 1727.55 94.11 o -5 -9 1 427.54 504.15 46.54 o -4 -9 1 676.99 692.36 52.22 o -3 -9 1 149.37 157.27 34.64 o -2 -9 1 371.94 388.11 25.60 o -1 -9 1 161.67 159.00 16.40 o 0 -9 1 8.62 9.36 4.46 o 1 -9 1 766.87 709.49 24.10 o 2 -9 1 1383.91 1257.44 33.74 o 3 -9 1 1134.78 1098.84 30.20 o 4 -9 1 3814.10 3869.13 86.81 o 5 -9 1 2893.88 2752.14 57.58 o 6 -9 1 1048.24 1082.46 21.63 o 7 -9 1 87.97 76.10 5.86 o 8 -9 1 995.60 1132.62 48.81 o 9 -9 1 438.96 364.39 27.59 o 10 -9 1 1191.92 1314.53 56.81 o 11 -9 1 230.35 206.05 39.56 o 12 -9 1 27.91 26.89 17.06 o -7 -8 1 532.31 478.29 48.61 o -6 -8 1 114.47 174.77 28.44 o -5 -8 1 1169.46 1274.07 72.39 o -4 -8 1 147.99 159.09 16.61 o -3 -8 1 18.56 14.41 7.29 o -2 -8 1 31.39 9.89 6.18 o -1 -8 1 934.80 849.54 35.84 o 0 -8 1 1786.06 1953.48 49.22 o 1 -8 1 134.45 136.26 7.54 o 2 -8 1 25.03 14.49 4.45 o 3 -8 1 4696.05 4451.28 73.91 o 4 -8 1 5745.45 3016.10 138.06 o 5 -8 1 1387.41 1403.44 25.67 o 6 -8 1 120.23 88.57 7.73 o 7 -8 1 1.75 -1.85 2.54 o 8 -8 1 14.52 10.54 7.14 o 9 -8 1 234.94 202.50 20.75 o 10 -8 1 521.49 560.99 35.11 o 11 -8 1 262.61 278.70 40.85 o 12 -8 1 16.95 -6.20 10.86 o -8 -7 1 18.33 -10.34 10.34 o -7 -7 1 40.83 40.33 17.06 o -6 -7 1 430.42 468.47 43.43 o -5 -7 1 17.93 -5.17 8.27 o -4 -7 1 26.32 43.45 9.81 o -3 -7 1 136.35 130.68 14.04 o -2 -7 1 5100.28 5028.89 96.79 o -1 -7 1 3919.58 3913.75 78.06 o 0 -7 1 3953.35 4226.81 67.04 o 1 -7 1 5671.65 5925.61 97.05 o 2 -7 1 240.74 186.61 8.42 o 3 -7 1 4038.09 2314.95 110.14 o 4 -7 1 253.33 232.67 10.88 o 5 -7 1 66.24 58.18 5.63 o 6 -7 1 530.93 581.01 12.63 o 7 -7 1 108.39 110.32 8.50 o 8 -7 1 615.49 613.71 35.82 o 9 -7 1 2322.81 2547.03 57.44 o 10 -7 1 1333.16 1464.02 42.40 o 11 -7 1 967.32 1011.92 75.49 o 12 -7 1 130.67 121.00 28.44 o -8 -6 1 55.70 40.33 16.55 o -7 -6 1 2038.76 2132.94 98.24 o -6 -6 1 1263.95 1316.99 70.84 o -5 -6 1 4180.23 4065.25 135.47 o -4 -6 1 465.63 445.29 26.94 o -3 -6 1 324.35 274.21 16.21 o -2 -6 1 1220.22 1130.98 33.63 o -1 -6 1 7445.74 7590.71 106.56 o 0 -6 1 205.11 318.16 11.77 o 1 -6 1 4040.34 3984.54 52.17 o 2 -6 1 1447.33 1523.28 39.26 o 3 -6 1 164.69 158.24 15.45 o 4 -6 1 2516.50 2450.15 45.58 o 5 -6 1 3718.28 3837.74 40.80 o 6 -6 1 2527.91 2616.32 39.18 o 7 -6 1 385.95 345.07 13.68 o 8 -6 1 5.81 11.32 4.39 o 9 -6 1 4849.20 5175.94 93.93 o 10 -6 1 983.53 1003.95 41.70 o 11 -6 1 492.02 456.94 28.69 o 12 -6 1 156.54 161.84 33.09 o -9 -5 1 244.14 251.82 33.61 o -8 -5 1 58.98 65.67 19.65 o -7 -5 1 771.94 648.41 48.61 o -6 -5 1 5346.38 5321.22 163.91 o -5 -5 1 3388.70 3303.08 113.76 o -4 -5 1 2809.58 3102.71 82.69 o -3 -5 1 51.18 77.23 6.96 o -2 -5 1 58.52 76.23 16.80 o -1 -5 1 4.56 4.07 1.66 o 0 -5 1 1096.22 1265.28 25.06 o 1 -5 1 3911.35 4138.19 75.96 o 2 -5 1 187.30 203.61 15.15 o 3 -5 1 1803.70 1625.26 31.52 o 4 -5 1 2135.76 2071.53 28.81 o 5 -5 1 3426.70 3094.70 33.62 o 6 -5 1 2222.18 2331.70 40.17 o 7 -5 1 416.54 347.97 13.15 o 8 -5 1 151.91 180.63 15.15 o 9 -5 1 1838.99 1925.75 47.27 o 10 -5 1 69.58 76.42 12.05 o 11 -5 1 124.86 125.38 15.77 o 12 -5 1 715.54 716.94 39.22 o -10 -4 1 868.65 902.30 65.15 o -9 -4 1 373.35 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