#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013020.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_2013020_Fobs loop_ _publ_author_name 'Hans, Karm' 'Parvez, Masood' 'Mahboob, Sumera' Imtiaz-ud-Din 'Mazhar, Muhammad' 'Ali, Saqib' _publ_section_title ; Derivatives of substituted 3-trichlorogermylpropionic acid ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m559 _journal_page_last m562 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.018 _cell_angle_gamma 90.000 _cell_length_a 10.4761 _cell_length_b 16.3371 _cell_length_c 15.1192 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.8413 _[local]_cod_data_source_file fr1392IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound SK-5 (-120 C)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.72 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 5982.95 6132.62 136.69 o 4 0 0 436.45 345.36 12.13 o 6 0 0 7645.26 7899.18 169.25 o 8 0 0 1473.04 1468.24 42.23 o 10 0 0 51.65 70.09 24.39 o 12 0 0 329.14 348.20 50.92 o 2 1 0 7306.22 8234.06 131.01 o 3 1 0 6164.43 6334.55 92.10 o 4 1 0 3458.68 3336.89 52.26 o 5 1 0 1110.73 1035.07 21.22 o 6 1 0 10092.09 9817.72 148.96 o 7 1 0 3864.75 4008.59 64.39 o 8 1 0 2426.83 2504.89 48.66 o 9 1 0 143.11 140.09 13.63 o 10 1 0 860.30 1011.66 32.55 o 11 1 0 218.14 234.73 18.72 o 12 1 0 513.94 487.33 29.79 o 2 2 0 19764.71 19705.32 289.75 o 3 2 0 1940.04 1929.92 30.96 o 4 2 0 2170.30 2226.81 37.28 o 5 2 0 287.05 492.24 11.87 o 6 2 0 3112.53 3104.52 51.47 o 7 2 0 1959.22 1961.90 35.88 o 8 2 0 544.18 494.00 25.77 o 9 2 0 246.13 222.25 13.38 o 10 2 0 44.99 44.00 12.44 o 11 2 0 0.32 -13.19 15.12 o 12 2 0 135.20 111.21 21.24 o 1 3 0 5126.87 4146.51 274.87 o 2 3 0 1009.29 1012.52 20.53 o 3 3 0 881.16 826.58 15.06 o 4 3 0 5552.15 5556.08 76.47 o 5 3 0 5214.13 5570.15 90.36 o 6 3 0 225.55 258.49 11.21 o 7 3 0 2814.87 2843.11 49.86 o 8 3 0 6.28 41.52 11.33 o 9 3 0 2776.87 2938.69 62.51 o 10 3 0 218.56 214.54 15.37 o 11 3 0 744.39 777.85 31.02 o 12 3 0 82.84 55.62 79.18 o 0 4 0 28775.06 28257.23 781.84 o 1 4 0 4737.85 4516.11 96.31 o 2 4 0 224.43 149.30 7.49 o 3 4 0 2697.56 2550.87 44.72 o 4 4 0 27.35 15.08 4.74 o 5 4 0 1847.23 1741.95 30.73 o 6 4 0 226.15 234.28 15.12 o 7 4 0 3491.43 3334.35 62.23 o 8 4 0 150.12 179.68 12.56 o 9 4 0 27.03 27.88 13.45 o 10 4 0 16.66 33.95 30.30 o 11 4 0 40.15 45.79 15.01 o 12 4 0 0.34 24.53 23.81 o 1 5 0 7827.56 7612.11 153.50 o 2 5 0 1.41 15.57 23.09 o 3 5 0 180.25 137.87 18.22 o 4 5 0 1350.72 1411.65 32.86 o 5 5 0 467.08 474.59 16.00 o 6 5 0 42.11 64.62 10.43 o 7 5 0 1128.30 1081.43 25.44 o 8 5 0 73.81 61.01 9.57 o 9 5 0 82.25 74.64 10.84 o 10 5 0 747.58 767.72 27.34 o 11 5 0 899.92 891.68 37.97 o 12 5 0 107.26 59.75 28.86 o 0 6 0 17461.27 17546.43 548.00 o 1 6 0 4154.05 3970.17 81.62 o 2 6 0 4773.43 4504.08 93.47 o 3 6 0 1457.94 1287.09 27.11 o 4 6 0 2257.58 2412.14 44.95 o 5 6 0 552.36 480.65 16.55 o 6 6 0 2840.53 2813.86 56.35 o 7 6 0 565.19 563.92 19.52 o 8 6 0 579.84 605.92 20.39 o 9 6 0 773.23 694.06 23.06 o 10 6 0 75.13 66.78 23.40 o 11 6 0 14.27 62.01 23.52 o 1 7 0 256.73 234.80 16.45 o 2 7 0 1753.85 1778.39 46.65 o 3 7 0 1235.94 1405.39 31.06 o 4 7 0 3629.64 3647.36 63.28 o 5 7 0 19.32 26.77 9.55 o 6 7 0 2000.54 1972.26 40.63 o 7 7 0 23.12 25.30 12.86 o 8 7 0 2458.44 2553.50 81.15 o 9 7 0 13.93 14.90 16.09 o 10 7 0 502.44 543.42 26.78 o 11 7 0 9.14 52.44 77.75 o 0 8 0 95.32 90.87 14.99 o 1 8 0 22.94 33.66 10.92 o 2 8 0 8531.94 8496.75 183.83 o 3 8 0 569.87 562.07 20.59 o 4 8 0 1310.46 1292.92 27.35 o 5 8 0 218.98 200.56 17.01 o 6 8 0 804.60 851.12 23.84 o 7 8 0 835.61 829.84 43.96 o 8 8 0 23.69 28.46 15.52 o 9 8 0 9.40 7.97 22.44 o 10 8 0 134.09 103.25 24.41 o 11 8 0 122.94 94.98 58.54 o 1 9 0 480.25 444.63 19.56 o 2 9 0 957.46 959.37 95.40 o 3 9 0 429.15 376.56 19.56 o 4 9 0 925.60 822.41 23.56 o 5 9 0 1512.30 1609.25 36.67 o 6 9 0 959.78 918.43 25.46 o 7 9 0 356.79 333.13 19.90 o 8 9 0 3164.58 3130.91 89.77 o 9 9 0 300.22 290.17 25.91 o 10 9 0 499.54 521.21 39.49 o 11 9 0 234.41 230.44 36.09 o 0 10 0 1301.55 1048.61 47.51 o 1 10 0 4308.73 4468.24 97.65 o 2 10 0 314.18 296.57 22.96 o 3 10 0 2020.83 2053.48 58.52 o 4 10 0 2037.68 1928.61 43.37 o 5 10 0 576.78 603.17 25.48 o 6 10 0 489.43 448.90 54.51 o 7 10 0 673.32 713.81 50.17 o 8 10 0 13.46 -5.10 29.85 o 9 10 0 45.68 34.60 35.26 o 10 10 0 22.58 25.14 24.92 o 1 11 0 700.68 638.37 44.52 o 2 11 0 163.28 150.45 15.67 o 3 11 0 26.49 -9.01 15.23 o 4 11 0 21.45 20.44 14.06 o 5 11 0 1063.18 1111.19 28.86 o 6 11 0 1258.35 1315.52 37.64 o 7 11 0 2093.42 2181.40 59.38 o 8 11 0 145.42 104.22 22.17 o 9 11 0 320.67 276.64 96.08 o 10 11 0 111.87 24.51 72.97 o 0 12 0 662.18 688.20 40.12 o 1 12 0 2825.54 2955.32 89.74 o 2 12 0 5.18 17.10 14.39 o 3 12 0 2576.12 2716.13 72.26 o 4 12 0 40.37 82.47 20.25 o 5 12 0 2113.27 2251.16 58.95 o 6 12 0 297.36 297.14 17.72 o 7 12 0 188.21 148.95 20.73 o 8 12 0 9.45 -3.75 17.57 o 9 12 0 114.93 126.58 44.97 o 1 13 0 129.88 133.61 17.71 o 2 13 0 3.09 16.83 23.81 o 3 13 0 121.25 110.26 18.68 o 4 13 0 144.56 153.33 15.31 o 5 13 0 840.89 898.60 31.35 o 6 13 0 165.48 176.95 17.88 o 7 13 0 79.70 110.18 20.22 o 8 13 0 307.08 263.86 75.92 o 9 13 0 717.99 665.93 59.82 o 0 14 0 1082.65 1258.95 62.88 o 1 14 0 28.52 42.39 17.80 o 2 14 0 1264.53 1325.22 149.23 o 3 14 0 1151.67 1234.18 46.43 o 4 14 0 1359.28 1439.86 51.64 o 5 14 0 111.73 60.79 15.00 o 6 14 0 30.11 27.84 14.22 o 7 14 0 3.70 -14.74 14.85 o 8 14 0 8.60 -48.32 48.63 o 1 15 0 274.33 249.89 22.84 o 2 15 0 136.41 83.66 99.81 o 3 15 0 123.49 108.27 24.01 o 4 15 0 359.13 368.91 35.20 o 5 15 0 49.83 108.53 32.89 o 6 15 0 584.63 596.01 29.36 o 7 15 0 11.44 24.07 34.60 o 0 16 0 577.88 533.35 47.44 o 1 16 0 132.45 107.40 23.25 o 2 16 0 695.98 705.10 43.42 o 3 16 0 1404.46 1379.99 72.16 o 4 16 0 875.83 835.21 49.50 o 5 16 0 211.01 139.80 25.34 o 6 16 0 90.89 104.26 36.61 o 7 16 0 0.47 17.84 35.99 o 1 17 0 56.36 49.13 26.53 o 2 17 0 108.91 72.22 30.05 o 3 17 0 291.68 203.45 29.18 o 4 17 0 136.05 149.46 22.79 o 5 17 0 351.64 324.06 44.07 o 0 18 0 35.71 99.45 45.30 o 1 18 0 684.19 772.62 61.50 o 2 18 0 207.80 213.74 30.02 o 3 18 0 973.78 853.68 55.36 o 4 18 0 0.64 -11.05 21.75 o 1 19 0 5.65 41.48 218.95 o 2 19 0 1.59 17.91 102.48 o -11 0 1 5.37 -2.98 20.29 o -9 0 1 1035.80 960.99 34.35 o -7 0 1 269.47 286.52 44.97 o -5 0 1 6.71 -6.73 8.68 o -3 0 1 5150.71 4911.06 103.92 o 3 0 1 655.00 569.45 19.24 o 5 0 1 15922.10 16225.07 342.87 o 7 0 1 7775.44 8057.85 167.93 o 9 0 1 110.80 120.96 21.21 o 11 0 1 46.06 36.94 20.32 o -12 1 1 132.86 141.27 36.64 o -11 1 1 936.01 992.59 36.54 o -10 1 1 301.95 290.78 16.98 o -9 1 1 2774.93 2860.94 51.93 o -8 1 1 2508.77 2573.32 42.66 o -7 1 1 5323.21 5390.51 88.06 o -6 1 1 1747.28 1731.81 34.01 o -5 1 1 458.82 454.66 11.84 o -4 1 1 898.71 1055.94 18.48 o -3 1 1 7471.19 6966.45 92.33 o -2 1 1 15924.09 16617.70 239.75 o 2 1 1 242.00 241.88 6.46 o 3 1 1 5322.82 5720.70 89.30 o 4 1 1 3336.11 3416.37 55.06 o 5 1 1 3567.97 3723.56 61.97 o 6 1 1 2587.71 2772.17 48.69 o 7 1 1 212.91 212.88 12.93 o 8 1 1 221.72 207.87 19.37 o 9 1 1 1139.79 1178.74 30.10 o 10 1 1 82.81 76.19 15.17 o 11 1 1 1879.08 1707.75 63.84 o 12 1 1 426.05 361.10 24.96 o -12 2 1 241.37 254.45 29.21 o -11 2 1 220.53 231.88 17.85 o -10 2 1 31.89 24.17 11.93 o -9 2 1 4.97 22.35 9.70 o -8 2 1 336.99 351.28 14.64 o -7 2 1 63.16 67.25 11.52 o -6 2 1 2798.14 2691.75 46.40 o -5 2 1 670.50 667.41 15.18 o -4 2 1 207.70 282.76 8.23 o -3 2 1 5277.11 5615.80 81.08 o -2 2 1 33410.02 32446.99 552.04 o 2 2 1 3997.90 4325.85 69.42 o 3 2 1 4174.86 4339.55 66.88 o 4 2 1 4613.99 4382.09 63.47 o 5 2 1 1271.39 1246.65 23.40 o 6 2 1 5756.97 5842.71 100.79 o 7 2 1 2112.71 2057.59 37.68 o 8 2 1 1794.86 1832.82 35.71 o 9 2 1 4.60 21.37 11.26 o 10 2 1 80.34 48.63 25.64 o 11 2 1 155.69 172.62 19.32 o 12 2 1 1.71 -27.41 18.55 o -12 3 1 353.42 349.65 39.65 o -11 3 1 43.71 37.84 14.86 o -10 3 1 1337.30 1328.80 42.73 o -9 3 1 161.06 180.78 13.69 o -8 3 1 4224.44 4425.74 78.31 o -7 3 1 3.15 1.28 8.12 o -6 3 1 5186.83 5407.46 86.85 o -5 3 1 1883.39 1900.15 35.65 o -4 3 1 6190.54 6351.62 92.36 o -3 3 1 47.73 26.60 15.38 o -2 3 1 6673.92 6116.34 97.89 o -1 3 1 2735.54 2634.90 49.92 o 0 3 1 26271.15 9564.87 7822.88 o 1 3 1 1419.54 1636.71 44.75 o 2 3 1 34.30 50.14 5.04 o 3 3 1 33.02 54.35 6.75 o 4 3 1 2096.81 2274.90 37.72 o 5 3 1 9.61 5.31 5.59 o 6 3 1 18.76 22.84 5.88 o 7 3 1 542.83 528.07 22.49 o 8 3 1 1079.30 1076.61 25.03 o 9 3 1 44.40 39.39 11.00 o 10 3 1 1981.83 2103.02 66.70 o 11 3 1 1.97 6.39 24.50 o 12 3 1 766.14 733.49 40.92 o -12 4 1 540.46 431.96 34.53 o -11 4 1 2.95 -10.97 16.05 o -10 4 1 1.74 -7.18 14.41 o -9 4 1 0.69 22.36 18.56 o -8 4 1 15.04 4.83 9.40 o -7 4 1 95.06 81.88 10.42 o -6 4 1 30.71 54.00 7.79 o -5 4 1 132.51 159.55 12.63 o -4 4 1 3661.89 3720.19 59.53 o -3 4 1 339.74 487.22 12.28 o -2 4 1 54.17 54.60 9.26 o -1 4 1 6085.18 5752.91 107.25 o 0 4 1 6712.70 5845.87 119.69 o 1 4 1 6956.78 7591.07 143.61 o 2 4 1 6476.72 6048.80 106.16 o 3 4 1 43.56 40.74 9.55 o 4 4 1 5093.89 5317.78 92.38 o 5 4 1 180.38 233.02 11.26 o 6 4 1 5701.12 5575.04 93.58 o 7 4 1 224.41 203.15 9.51 o 8 4 1 2935.55 3004.28 54.73 o 9 4 1 618.29 652.78 24.00 o 10 4 1 111.64 114.13 13.23 o 11 4 1 1.07 9.95 15.12 o 12 4 1 146.71 181.49 27.11 o -12 5 1 396.12 364.71 44.55 o -11 5 1 233.04 237.24 57.22 o -10 5 1 1434.60 1562.86 49.50 o -9 5 1 359.03 336.10 16.75 o -8 5 1 1900.85 1985.38 44.82 o -7 5 1 949.52 925.80 22.29 o -6 5 1 3038.86 2955.08 53.71 o -5 5 1 1603.92 1523.45 28.38 o -4 5 1 4212.33 4173.60 73.30 o -3 5 1 606.22 512.14 14.05 o -2 5 1 1087.40 1064.86 26.63 o -1 5 1 246.20 320.42 18.13 o 0 5 1 241.08 139.02 11.01 o 1 5 1 272.64 382.56 19.58 o 2 5 1 16.29 29.22 10.93 o 3 5 1 1076.64 1140.07 22.23 o 4 5 1 509.30 625.30 14.91 o 5 5 1 37.26 52.58 10.67 o 6 5 1 312.93 277.36 14.42 o 7 5 1 12.98 2.64 7.88 o 8 5 1 847.23 905.52 24.63 o 9 5 1 502.64 496.90 25.54 o 10 5 1 401.39 404.38 23.39 o 11 5 1 593.78 628.42 44.10 o -11 6 1 254.84 269.25 25.19 o -10 6 1 248.95 240.78 17.04 o -9 6 1 193.77 190.73 19.59 o -8 6 1 1.27 7.09 12.06 o -7 6 1 861.74 776.20 20.64 o -6 6 1 2.57 9.52 8.28 o -5 6 1 274.23 296.62 12.64 o -4 6 1 1403.96 1239.38 26.73 o -3 6 1 1358.17 1397.80 30.11 o -2 6 1 747.84 682.29 18.98 o -1 6 1 12194.08 12607.72 248.16 o 0 6 1 1765.04 1573.74 36.19 o 1 6 1 15610.64 15091.97 286.75 o 2 6 1 375.16 316.29 15.43 o 3 6 1 362.05 395.29 13.56 o 4 6 1 2734.59 2672.63 52.28 o 5 6 1 5123.73 5224.53 92.57 o 6 6 1 2175.28 2320.59 49.64 o 7 6 1 4882.15 4681.63 97.54 o 8 6 1 66.48 42.05 12.70 o 9 6 1 14.29 -4.18 13.77 o 10 6 1 525.32 579.26 34.30 o 11 6 1 2.72 22.21 31.16 o -11 7 1 563.33 522.02 76.90 o -10 7 1 157.91 170.52 22.56 o -9 7 1 391.55 519.56 29.80 o -8 7 1 294.62 336.45 23.54 o -7 7 1 910.54 876.15 26.69 o -6 7 1 82.81 114.20 11.08 o -5 7 1 5519.64 5452.13 101.56 o -4 7 1 200.00 168.13 11.24 o -3 7 1 284.40 305.94 76.00 o -2 7 1 155.50 179.92 15.40 o -1 7 1 13208.04 14059.65 250.77 o 0 7 1 528.76 439.54 18.67 o 1 7 1 3504.60 3894.61 84.57 o 2 7 1 469.15 562.81 24.61 o 3 7 1 40.38 15.10 9.32 o 4 7 1 33.39 13.27 6.51 o 5 7 1 1475.52 1536.79 37.71 o 6 7 1 149.38 133.99 13.62 o 7 7 1 13.10 14.96 16.21 o 8 7 1 70.33 35.74 25.60 o 9 7 1 238.88 236.75 25.93 o 10 7 1 95.84 77.33 22.70 o 11 7 1 746.87 729.96 59.42 o -11 8 1 253.65 260.08 44.43 o -10 8 1 19.87 38.57 26.72 o -9 8 1 10.17 16.90 15.65 o -8 8 1 22.74 43.61 18.30 o -7 8 1 65.82 85.54 16.84 o -6 8 1 47.22 58.26 11.37 o -5 8 1 464.68 441.57 15.45 o -4 8 1 256.54 309.57 20.50 o -3 8 1 6915.91 6785.73 147.58 o -2 8 1 496.02 486.02 28.63 o -1 8 1 5591.63 5701.22 117.14 o 0 8 1 1146.48 1255.60 36.33 o 1 8 1 3362.10 3018.85 75.36 o 2 8 1 286.68 334.85 22.89 o 3 8 1 4900.43 4872.57 105.51 o 4 8 1 152.47 175.95 10.42 o 5 8 1 3126.64 3016.73 54.72 o 6 8 1 309.21 319.69 27.46 o 7 8 1 2558.32 2484.67 64.37 o 8 8 1 176.60 182.22 17.77 o 9 8 1 239.32 253.10 26.73 o 10 8 1 37.59 21.63 36.55 o 11 8 1 66.08 67.41 30.46 o -11 9 1 181.80 122.56 48.77 o -10 9 1 285.20 305.40 58.06 o -9 9 1 722.50 737.79 37.49 o -8 9 1 1017.41 997.15 36.30 o -7 9 1 3255.97 3280.77 73.44 o -6 9 1 42.19 37.28 11.20 o -5 9 1 1046.07 970.61 33.06 o -4 9 1 1685.84 1676.82 36.88 o -3 9 1 2537.98 2444.25 69.81 o -2 9 1 448.73 482.68 24.28 o -1 9 1 1922.43 2097.28 54.55 o 0 9 1 2032.77 2015.06 68.23 o 1 9 1 272.21 256.17 17.28 o 2 9 1 168.47 228.89 16.23 o 3 9 1 155.65 195.43 17.39 o 4 9 1 9.26 30.86 12.33 o 5 9 1 144.18 112.77 13.32 o 6 9 1 2.91 1.47 10.39 o 7 9 1 171.55 185.41 30.33 o 8 9 1 215.06 220.29 25.18 o 9 9 1 237.83 264.16 32.75 o 10 9 1 54.49 58.91 54.97 o -10 10 1 11.48 7.69 24.49 o -9 10 1 26.77 19.97 23.33 o -8 10 1 7.73 -8.38 15.92 o -7 10 1 105.83 72.59 13.61 o -6 10 1 3.17 19.50 11.27 o -5 10 1 43.80 20.97 8.71 o -4 10 1 724.06 663.63 21.66 o -3 10 1 49.74 82.14 16.11 o -2 10 1 433.34 510.23 34.41 o -1 10 1 1571.07 1583.12 41.79 o 0 10 1 1589.86 1570.86 40.01 o 1 10 1 636.42 676.05 26.33 o 2 10 1 2046.00 2050.88 49.81 o 3 10 1 2687.25 2834.07 69.16 o 4 10 1 2844.77 2989.99 57.43 o 5 10 1 1098.65 1118.50 28.15 o 6 10 1 1373.90 1446.59 40.10 o 7 10 1 396.56 338.23 27.40 o 8 10 1 313.07 321.85 26.38 o 9 10 1 388.47 387.23 31.88 o 10 10 1 349.21 352.96 34.99 o -10 11 1 644.34 549.01 59.50 o -9 11 1 13.42 21.83 30.04 o -8 11 1 845.43 794.10 51.48 o -7 11 1 280.26 331.89 19.71 o -6 11 1 1624.05 1640.14 60.18 o -5 11 1 111.04 96.15 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