#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:11 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180799 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013018.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_2013018_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 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.907 _cell_angle_gamma 90.000 _cell_length_a 9.7278 _cell_length_b 17.9075 _cell_length_c 13.5408 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7693 _cod_data_source_file fr1392Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sk6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.83 _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 2 0 0 497.79 531.73 12.78 o 3 0 0 1871.36 1737.01 39.34 o 4 0 0 9007.61 8661.40 232.45 o 5 0 0 1150.95 1161.08 28.33 o 6 0 0 2322.48 2160.17 51.59 o 7 0 0 2194.84 2251.41 55.28 o 8 0 0 832.25 855.34 27.56 o 9 0 0 4280.50 4497.97 189.79 o 10 0 0 1345.67 1388.68 53.74 o 11 0 0 12.64 -6.93 16.94 o 2 1 0 6625.89 6147.52 120.10 o 3 1 0 5.55 6.88 2.73 o 4 1 0 1864.11 1742.44 26.06 o 5 1 0 9849.19 9915.13 150.39 o 6 1 0 627.51 561.00 10.66 o 7 1 0 6617.47 6990.30 125.27 o 8 1 0 3305.87 3404.48 62.70 o 9 1 0 747.58 812.46 21.77 o 10 1 0 519.13 523.74 21.32 o 11 1 0 1656.83 1623.23 65.62 o 1 2 0 1311.01 807.37 42.58 o 2 2 0 2130.58 2077.77 33.84 o 3 2 0 4798.90 4515.24 83.27 o 4 2 0 137.03 166.01 4.48 o 5 2 0 23.72 35.96 2.77 o 6 2 0 4865.13 4957.42 75.63 o 7 2 0 571.51 599.81 12.95 o 8 2 0 2.58 3.16 15.32 o 9 2 0 871.75 894.03 23.88 o 10 2 0 571.94 584.66 22.86 o 11 2 0 3.50 -2.84 8.88 o 1 3 0 71.60 107.80 6.08 o 2 3 0 269.90 277.18 5.23 o 3 3 0 520.77 511.40 9.65 o 4 3 0 1072.45 1186.20 18.20 o 5 3 0 467.58 448.91 17.67 o 6 3 0 216.75 210.12 5.60 o 7 3 0 8.22 11.47 3.87 o 8 3 0 234.48 231.05 9.32 o 9 3 0 69.22 61.39 10.09 o 10 3 0 637.17 652.72 28.26 o 11 3 0 173.57 167.34 15.20 o 1 4 0 391.97 442.01 6.96 o 2 4 0 302.08 306.04 6.49 o 3 4 0 4227.92 4486.20 70.81 o 4 4 0 1362.66 1413.62 22.84 o 5 4 0 1.74 1.54 3.51 o 6 4 0 44.75 29.20 3.50 o 7 4 0 136.03 131.26 6.31 o 8 4 0 1190.85 1174.73 25.45 o 9 4 0 484.85 513.33 16.00 o 10 4 0 141.89 134.84 12.96 o 11 4 0 74.28 76.79 12.87 o 1 5 0 4376.69 4354.51 71.17 o 2 5 0 2731.45 2570.10 42.75 o 3 5 0 67.90 80.15 3.86 o 4 5 0 29.95 56.47 6.51 o 5 5 0 940.74 950.77 31.72 o 6 5 0 41.38 35.87 7.24 o 7 5 0 2232.27 2171.49 42.66 o 8 5 0 12.31 16.40 13.44 o 9 5 0 0.82 2.60 6.28 o 10 5 0 205.72 215.54 18.25 o 11 5 0 655.48 686.59 27.14 o 0 6 0 7441.21 7401.12 183.99 o 1 6 0 371.47 392.67 16.48 o 2 6 0 1349.72 1301.27 21.92 o 3 6 0 1616.43 1445.18 25.23 o 4 6 0 2271.66 2190.37 34.33 o 5 6 0 173.37 165.13 5.28 o 6 6 0 5456.86 5447.36 94.09 o 7 6 0 475.01 485.12 11.99 o 8 6 0 979.10 979.44 20.75 o 9 6 0 1167.94 1155.68 29.98 o 10 6 0 288.39 292.77 18.91 o 11 6 0 0.74 14.08 14.09 o 1 7 0 13048.03 12893.66 233.60 o 2 7 0 6494.90 6287.41 111.01 o 3 7 0 3611.80 3903.31 64.94 o 4 7 0 1959.42 1980.77 30.51 o 5 7 0 5151.15 5090.63 83.44 o 6 7 0 102.80 102.59 5.91 o 7 7 0 62.42 74.31 7.62 o 8 7 0 1817.07 1843.87 38.76 o 9 7 0 145.14 131.75 8.70 o 10 7 0 1193.89 1175.79 48.43 o 11 7 0 725.66 702.66 29.67 o 0 8 0 8415.29 8160.74 256.33 o 1 8 0 4133.71 4084.43 68.68 o 2 8 0 49.08 27.77 5.35 o 3 8 0 15547.93 15767.69 241.30 o 4 8 0 142.28 122.58 4.79 o 5 8 0 716.00 759.82 25.25 o 6 8 0 3740.28 3877.49 70.35 o 7 8 0 1282.53 1264.91 28.38 o 8 8 0 117.82 124.81 16.98 o 9 8 0 1002.95 994.31 27.82 o 10 8 0 1203.94 1185.18 50.97 o 11 8 0 18.37 16.20 13.70 o 1 9 0 2083.31 1955.29 32.06 o 2 9 0 516.61 453.57 8.36 o 3 9 0 11.56 12.80 7.70 o 4 9 0 3867.71 3995.04 60.73 o 5 9 0 1956.16 1945.99 32.77 o 6 9 0 87.55 81.72 30.45 o 7 9 0 641.10 652.97 15.33 o 8 9 0 4149.12 4279.87 105.56 o 9 9 0 620.70 643.85 54.28 o 10 9 0 347.52 347.55 21.12 o 0 10 0 7082.21 7317.92 152.84 o 1 10 0 1499.17 1712.69 27.46 o 2 10 0 77.66 82.90 5.85 o 3 10 0 1749.18 1759.04 28.47 o 4 10 0 1261.59 1263.99 20.20 o 5 10 0 41.76 48.25 5.16 o 6 10 0 234.19 235.03 8.44 o 7 10 0 3.46 3.90 6.68 o 8 10 0 23.19 6.55 7.99 o 9 10 0 547.52 514.91 50.74 o 10 10 0 251.03 268.20 38.96 o 1 11 0 167.97 142.24 5.08 o 2 11 0 1010.31 997.71 17.21 o 3 11 0 323.94 307.67 7.89 o 4 11 0 108.43 116.49 6.47 o 5 11 0 464.23 437.14 11.49 o 6 11 0 1.60 2.69 5.44 o 7 11 0 379.01 369.68 12.28 o 8 11 0 57.63 60.07 9.03 o 9 11 0 60.37 46.88 24.72 o 10 11 0 0.37 -17.08 19.56 o 0 12 0 2000.96 2157.91 45.13 o 1 12 0 93.15 83.31 5.85 o 2 12 0 543.52 620.09 20.67 o 3 12 0 3.40 12.61 4.81 o 4 12 0 3.45 7.10 11.55 o 5 12 0 4.46 5.87 5.35 o 6 12 0 6.48 11.13 11.90 o 7 12 0 26.69 18.57 21.60 o 8 12 0 13.48 5.35 16.86 o 9 12 0 182.18 176.17 23.21 o 10 12 0 67.59 65.48 16.40 o 1 13 0 2910.04 3001.55 98.40 o 2 13 0 200.50 191.01 6.76 o 3 13 0 81.99 85.32 6.45 o 4 13 0 984.33 1008.23 23.03 o 5 13 0 593.25 645.65 15.44 o 6 13 0 158.67 156.56 18.21 o 7 13 0 63.99 52.40 20.48 o 8 13 0 318.53 342.03 19.67 o 9 13 0 142.49 158.66 14.86 o 0 14 0 1694.48 1783.83 45.37 o 1 14 0 409.53 408.35 10.77 o 2 14 0 76.96 73.31 7.07 o 3 14 0 2130.88 2103.72 47.67 o 4 14 0 315.59 292.69 10.38 o 5 14 0 3.28 1.47 5.70 o 6 14 0 2016.59 2096.54 57.48 o 7 14 0 336.99 353.71 16.58 o 8 14 0 31.98 33.16 20.10 o 9 14 0 587.72 580.02 82.50 o 1 15 0 2832.33 2967.20 58.69 o 2 15 0 3951.19 4106.37 81.71 o 3 15 0 259.89 233.77 19.94 o 4 15 0 872.90 940.47 39.15 o 5 15 0 1663.38 1712.81 41.86 o 6 15 0 2.14 5.58 23.02 o 7 15 0 1418.35 1424.55 66.26 o 8 15 0 684.99 682.88 34.22 o 0 16 0 2917.26 3062.88 91.82 o 1 16 0 7.07 30.79 13.17 o 2 16 0 572.27 587.10 22.91 o 3 16 0 1852.58 1920.11 49.76 o 4 16 0 1027.56 1052.63 30.23 o 5 16 0 939.93 909.38 30.00 o 6 16 0 1836.66 1935.57 129.08 o 7 16 0 654.03 607.46 31.41 o 8 16 0 81.22 69.08 17.77 o 1 17 0 591.85 618.77 17.48 o 2 17 0 1507.23 1573.43 37.37 o 3 17 0 666.85 608.12 18.86 o 4 17 0 59.59 79.42 13.78 o 5 17 0 429.71 426.43 18.89 o 6 17 0 6.88 21.15 13.53 o 7 17 0 167.65 153.04 17.05 o 8 17 0 449.64 482.96 59.52 o 0 18 0 13.78 0.94 11.10 o 1 18 0 616.51 686.49 23.06 o 2 18 0 55.81 62.37 16.94 o 3 18 0 98.33 90.85 10.67 o 4 18 0 1.16 18.99 11.13 o 5 18 0 7.59 12.34 13.82 o 6 18 0 14.73 18.75 11.65 o 7 18 0 2.83 -2.04 18.20 o 1 19 0 383.64 394.74 18.52 o 2 19 0 6.18 11.64 11.47 o 3 19 0 145.01 125.20 12.70 o 4 19 0 18.65 21.77 11.21 o 5 19 0 28.08 11.99 28.80 o 6 19 0 8.32 13.46 13.64 o 0 20 0 1067.89 1024.39 64.13 o 1 20 0 120.04 104.44 13.91 o 2 20 0 21.75 7.95 19.42 o 3 20 0 222.30 174.87 16.60 o 4 20 0 92.84 66.06 13.79 o 5 20 0 4.30 -3.00 13.36 o 1 21 0 190.32 200.53 21.60 o 2 21 0 276.72 254.93 19.72 o 3 21 0 12.12 6.94 15.75 o 4 21 0 164.05 149.98 16.79 o 5 21 0 130.53 142.82 19.11 o 0 22 0 386.19 421.29 35.00 o 1 22 0 338.60 331.80 26.03 o 2 22 0 11.98 3.87 21.56 o 3 22 0 349.63 351.01 38.34 o 1 23 0 310.32 325.23 26.45 o -12 1 1 21.14 9.79 15.40 o -11 1 1 13.87 18.70 12.24 o -10 1 1 172.22 168.74 10.55 o -9 1 1 45.83 41.94 5.70 o -8 1 1 34.09 29.81 5.47 o -7 1 1 1180.76 1134.73 21.15 o -6 1 1 1004.65 1043.61 17.06 o -5 1 1 1257.55 1276.99 41.81 o -4 1 1 8.35 5.29 1.98 o -3 1 1 133.56 117.27 2.86 o -2 1 1 3547.76 3421.49 77.14 o 1 1 1 2489.66 2100.06 153.37 o 2 1 1 2873.75 2734.54 50.22 o 3 1 1 2134.83 2028.16 37.10 o 4 1 1 3296.80 3299.22 54.39 o 5 1 1 3664.84 3680.03 56.99 o 6 1 1 609.91 590.34 12.84 o 7 1 1 39.77 37.19 5.23 o 8 1 1 392.50 395.83 10.15 o 9 1 1 125.93 132.95 10.93 o 10 1 1 6.35 -2.24 10.39 o 11 1 1 42.55 37.81 16.52 o -11 2 1 37.47 27.29 9.82 o -10 2 1 10.09 6.53 7.60 o -9 2 1 465.10 472.80 13.56 o -8 2 1 424.01 422.09 13.71 o -7 2 1 35.37 50.28 4.15 o -6 2 1 7832.07 7890.37 118.35 o -5 2 1 4236.60 4125.22 62.33 o -4 2 1 1726.64 1764.78 26.87 o -3 2 1 5371.29 5002.10 81.56 o -2 2 1 3277.89 3265.78 51.59 o -1 2 1 60.55 57.48 10.39 o 1 2 1 981.64 996.59 15.97 o 2 2 1 1056.58 1035.56 18.28 o 3 2 1 1772.72 1662.75 27.99 o 4 2 1 11771.20 11496.54 188.75 o 5 2 1 61.87 75.08 3.55 o 6 2 1 726.39 736.46 12.79 o 7 2 1 1749.75 1748.40 32.71 o 8 2 1 514.29 517.71 12.03 o 9 2 1 182.76 199.45 10.22 o 10 2 1 697.94 677.38 40.19 o 11 2 1 559.81 523.71 22.00 o -11 3 1 1194.30 1318.60 50.43 o -10 3 1 845.84 898.99 26.75 o -9 3 1 405.43 395.26 12.99 o -8 3 1 388.51 353.57 9.93 o -7 3 1 10487.57 10618.43 161.14 o -6 3 1 355.33 380.98 8.70 o -5 3 1 4407.92 4591.87 70.12 o -4 3 1 9619.68 9204.06 159.18 o -3 3 1 4030.47 3946.35 63.97 o -2 3 1 4751.04 4570.18 69.97 o 1 3 1 751.18 730.34 11.10 o 2 3 1 11602.59 10693.80 186.55 o 3 3 1 42.68 31.62 7.01 o 4 3 1 493.56 507.92 21.25 o 5 3 1 5305.32 5340.60 82.58 o 6 3 1 2298.75 2160.17 34.51 o 7 3 1 549.70 539.11 12.26 o 8 3 1 662.13 687.39 21.79 o 9 3 1 183.22 216.28 11.54 o 10 3 1 85.53 119.01 10.66 o 11 3 1 807.46 699.63 33.47 o -11 4 1 291.09 266.50 20.75 o -10 4 1 139.57 127.59 10.85 o -9 4 1 1853.48 1934.27 42.73 o -8 4 1 607.22 623.55 17.98 o -7 4 1 47.12 51.21 12.74 o -6 4 1 8992.50 9018.24 133.99 o -5 4 1 3296.58 3285.17 52.81 o -4 4 1 81.20 94.86 3.84 o -3 4 1 6825.26 6399.38 104.84 o -2 4 1 10658.63 10275.30 174.89 o -1 4 1 38.88 58.20 7.35 o 0 4 1 6917.25 6623.49 113.05 o 1 4 1 3154.70 2981.89 53.07 o 2 4 1 32.81 39.34 2.69 o 3 4 1 7789.80 7479.57 131.18 o 4 4 1 6275.88 5892.72 93.24 o 5 4 1 670.41 683.81 13.23 o 6 4 1 3876.58 3975.06 60.56 o 7 4 1 4207.06 4331.62 74.77 o 8 4 1 253.82 268.20 15.98 o 9 4 1 867.18 855.66 30.64 o 10 4 1 1035.20 1004.99 39.73 o 11 4 1 55.30 40.68 11.61 o -11 5 1 527.82 515.00 24.79 o -10 5 1 1359.25 1393.30 53.97 o -9 5 1 0.51 -6.16 8.47 o -8 5 1 445.20 463.11 10.88 o -7 5 1 351.42 356.97 7.75 o -6 5 1 340.68 332.96 8.22 o -5 5 1 819.67 707.43 12.55 o -4 5 1 3236.10 3090.58 50.17 o -3 5 1 424.76 489.79 11.66 o -2 5 1 144.16 132.94 3.16 o -1 5 1 24284.45 22447.58 376.26 o 0 5 1 170.32 155.84 6.24 o 1 5 1 9.95 5.86 2.39 o 2 5 1 2863.45 2782.79 48.37 o 3 5 1 3153.36 2906.36 47.57 o 4 5 1 1501.81 1551.98 24.57 o 5 5 1 3052.89 2916.41 47.65 o 6 5 1 979.52 976.54 17.75 o 7 5 1 90.25 89.30 7.89 o 8 5 1 738.97 800.81 18.86 o 9 5 1 683.31 681.21 21.99 o 10 5 1 19.01 31.03 11.26 o 11 5 1 140.32 97.19 11.54 o -11 6 1 717.25 677.53 33.26 o -10 6 1 2.75 -7.27 11.38 o -9 6 1 454.62 501.78 16.75 o -8 6 1 299.54 307.29 8.58 o -7 6 1 1.12 2.77 4.37 o -6 6 1 411.24 387.71 8.86 o -5 6 1 55.70 38.65 3.92 o -4 6 1 66.33 79.04 5.39 o -3 6 1 357.40 287.83 11.28 o -2 6 1 119.27 96.82 6.51 o -1 6 1 406.45 419.06 7.93 o 0 6 1 19.94 40.92 2.78 o 1 6 1 253.24 319.32 7.02 o 2 6 1 0.27 3.85 2.96 o 3 6 1 1691.63 1661.55 25.59 o 4 6 1 1217.73 1045.30 17.11 o 5 6 1 62.73 49.53 4.20 o 6 6 1 18.53 9.53 4.38 o 7 6 1 1953.93 2078.41 37.43 o 8 6 1 1156.21 1166.71 41.81 o 9 6 1 116.37 108.95 8.49 o 10 6 1 329.36 314.78 20.03 o 11 6 1 29.97 28.98 11.01 o -11 7 1 44.91 27.79 13.12 o -10 7 1 130.55 97.22 12.74 o -9 7 1 70.35 47.80 6.54 o -8 7 1 390.87 392.69 9.69 o -7 7 1 269.39 263.57 32.95 o -6 7 1 3.50 1.19 5.74 o -5 7 1 97.72 113.14 5.18 o -4 7 1 2912.76 3118.41 50.39 o -3 7 1 2029.79 2080.64 33.08 o -2 7 1 248.16 294.39 6.37 o -1 7 1 2.15 4.62 3.46 o 0 7 1 36.87 35.76 3.54 o 1 7 1 3147.92 3516.60 59.31 o 2 7 1 1353.30 1375.95 24.61 o 3 7 1 511.83 588.82 10.45 o 4 7 1 0.37 -1.73 6.58 o 5 7 1 88.60 107.45 9.74 o 6 7 1 2.24 -4.17 9.20 o 7 7 1 247.23 258.09 9.39 o 8 7 1 1.24 2.69 3.56 o 9 7 1 0.78 -4.28 6.62 o 10 7 1 21.90 26.97 15.78 o -11 8 1 4.87 -5.08 13.78 o -10 8 1 9.54 13.40 14.58 o -9 8 1 27.26 28.37 6.39 o -8 8 1 93.51 85.36 6.16 o -7 8 1 152.09 154.55 8.93 o -6 8 1 356.26 365.20 9.35 o -5 8 1 660.31 659.45 16.36 o -4 8 1 39.21 55.94 4.25 o -3 8 1 207.70 202.19 5.58 o -2 8 1 8.55 25.95 3.29 o -1 8 1 95.55 98.63 4.06 o 0 8 1 4069.02 4387.18 70.17 o 1 8 1 275.04 326.26 7.42 o 2 8 1 58.85 67.72 3.89 o 3 8 1 935.80 981.14 17.44 o 4 8 1 554.75 582.06 10.61 o 5 8 1 26.39 26.30 12.63 o 6 8 1 117.27 106.75 8.58 o 7 8 1 279.84 286.39 30.95 o 8 8 1 0.27 10.41 4.97 o 9 8 1 60.06 51.43 11.18 o 10 8 1 10.08 27.13 11.51 o -11 9 1 219.54 215.49 32.03 o -10 9 1 112.56 99.81 14.24 o -9 9 1 81.78 73.70 7.20 o -8 9 1 241.90 263.08 15.17 o -7 9 1 713.60 690.67 17.44 o -6 9 1 639.84 663.08 15.05 o -5 9 1 146.79 139.25 5.76 o -4 9 1 2912.28 2891.91 44.32 o -3 9 1 79.91 124.01 4.97 o -2 9 1 474.28 430.68 8.51 o -1 9 1 2553.76 2626.73 42.22 o 0 9 1 106.51 101.48 4.53 o 1 9 1 1560.57 1778.94 29.78 o 2 9 1 3794.59 3738.15 58.45 o 3 9 1 250.71 209.64 6.04 o 4 9 1 222.86 235.12 12.36 o 5 9 1 805.16 810.24 15.03 o 6 9 1 2551.55 2629.15 53.09 o 7 9 1 600.85 609.33 16.37 o 8 9 1 88.07 85.91 8.05 o 9 9 1 441.93 403.25 86.85 o 10 9 1 1.69 -10.74 12.70 o -10 10 1 231.03 245.62 19.67 o -9 10 1 399.81 384.20 14.57 o -8 10 1 61.33 67.30 9.74 o -7 10 1 530.17 570.83 15.27 o -6 10 1 6258.71 6521.48 125.13 o -5 10 1 1475.55 1424.10 25.15 o -4 10 1 2.97 -3.02 4.08 o -3 10 1 5930.62 5810.04 83.76 o -2 10 1 2998.04 2835.86 44.61 o -1 10 1 193.48 213.81 5.74 o 0 10 1 1628.45 1540.75 23.85 o 1 10 1 2744.17 2683.41 40.49 o 2 10 1 1545.33 1714.87 27.49 o 3 10 1 1921.11 1934.18 35.42 o 4 10 1 2005.75 1937.53 51.20 o 5 10 1 111.03 95.80 6.38 o 6 10 1 76.71 84.26 6.73 o 7 10 1 818.75 838.84 21.41 o 8 10 1 10.71 18.11 14.24 o 9 10 1 228.88 240.35 15.89 o 10 10 1 571.08 562.21 28.83 o -10 11 1 1280.94 1201.85 56.33 o -9 11 1 6.37 -13.15 13.15 o -8 11 1 232.65 234.00 11.43 o -7 11 1 1812.44 1860.98 41.26 o -6 11 1 228.44 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