#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011553.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_2011553_Fobs loop_ _publ_author_name 'Bolte, Michael' 'Hensen, Karl' 'Faber, Alexander' _publ_section_title ; Complexes of germanium bromides with 4-picoline and 3,4-lutidine ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e499 _journal_page_last e500 _journal_volume 56 _journal_year 2000 _space_group_IT_number 53 _symmetry_space_group_name_Hall '-P 2ac 2' _symmetry_space_group_name_H-M 'P m n a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3600 _cell_length_b 8.3600 _cell_length_c 13.5610 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7503 _[local]_cod_data_source_file qa0420Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' he70 in Pmna' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.20 _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, z+1/2' '-x+1/2, y, -z+1/2' 'x, -y, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x-1/2, -y, z-1/2' '-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 2 0 0 1270.21 1309.51 30.32 o 4 0 0 72465.98 72770.77 808.20 o 6 0 0 611.54 721.38 53.15 o 8 0 0 9339.78 10023.51 286.78 o 0 1 0 29770.56 31137.03 381.37 o 2 1 0 5544.28 5819.49 54.98 o 4 1 0 13352.61 13276.70 119.38 o 6 1 0 514.48 542.61 34.98 o 8 1 0 2060.11 2120.42 71.77 o 0 2 0 3288.17 3327.35 48.97 o 2 2 0 22474.27 22801.83 176.16 o 4 2 0 970.04 1012.93 29.80 o 6 2 0 4380.55 4433.78 70.17 o 8 2 0 4.97 -12.21 41.11 o 0 3 0 30466.09 30720.21 319.08 o 2 3 0 49711.60 48579.29 452.28 o 4 3 0 10283.01 9724.37 90.97 o 6 3 0 11918.80 11938.67 192.14 o 8 3 0 841.57 1076.52 64.26 o 0 4 0 6863.87 7346.03 91.23 o 2 4 0 10501.52 10107.37 86.65 o 4 4 0 2862.58 2743.02 45.78 o 6 4 0 3588.10 3583.81 69.93 o 8 4 0 449.73 419.35 56.61 o 0 5 0 11897.57 11882.62 276.91 o 2 5 0 842.59 854.81 32.62 o 4 5 0 5398.77 5440.25 61.93 o 6 5 0 12.12 -23.67 42.71 o 8 5 0 618.06 581.52 65.10 o 0 6 0 30594.81 29845.47 414.75 o 2 6 0 6321.18 6215.56 73.25 o 4 6 0 15936.78 16537.21 261.18 o 6 6 0 1260.69 1365.84 72.45 o 8 6 0 2786.21 3209.33 113.44 o 0 7 0 9744.64 9316.53 158.28 o 2 7 0 460.21 516.55 38.29 o 4 7 0 6058.65 6113.59 106.80 o 6 7 0 206.01 261.41 64.38 o 0 8 0 605.29 521.29 72.79 o 2 8 0 2445.27 2602.51 89.73 o 4 8 0 140.76 264.28 54.81 o 6 8 0 483.09 535.70 119.09 o 0 9 0 2546.91 2465.03 111.15 o 2 9 0 7759.49 7477.61 157.78 o 4 9 0 1259.63 1219.66 93.27 o 0 10 0 208.50 177.92 127.36 o 2 10 0 2434.49 2219.63 89.02 o 4 10 0 179.92 244.18 73.29 o 0 11 0 1190.92 1111.32 171.10 o 1 0 1 9137.50 9673.50 72.88 o 3 0 1 341.97 406.02 19.29 o 5 0 1 8634.01 8797.54 124.76 o 7 0 1 172.58 139.78 37.10 o 9 0 1 2420.26 2432.79 94.58 o 0 1 1 154.88 187.07 9.61 o 1 1 1 7385.11 7441.70 43.10 o 2 1 1 24361.78 25519.87 168.87 o 3 1 1 1363.97 1510.88 19.81 o 4 1 1 403.27 339.77 16.00 o 5 1 1 3680.10 3769.55 43.25 o 6 1 1 3317.73 3301.32 44.47 o 7 1 1 82.13 72.86 24.06 o 8 1 1 18.20 63.98 37.71 o 9 1 1 991.23 941.86 55.91 o 0 2 1 9411.28 9218.15 87.83 o 1 2 1 705.50 711.68 10.47 o 2 2 1 6395.23 6435.60 56.37 o 3 2 1 3814.42 3884.25 35.53 o 4 2 1 3284.63 3310.22 41.15 o 5 2 1 0.39 12.95 16.54 o 6 2 1 1203.68 1221.51 29.78 o 7 2 1 2053.48 2154.22 45.81 o 8 2 1 413.45 432.02 36.30 o 9 2 1 15.81 6.13 39.58 o 0 3 1 1155.18 1226.45 26.19 o 1 3 1 1772.97 1856.61 17.56 o 2 3 1 878.39 954.66 16.29 o 3 3 1 6846.62 6893.83 46.55 o 4 3 1 224.26 270.07 19.50 o 5 3 1 93.26 70.59 16.79 o 6 3 1 212.04 220.82 23.30 o 7 3 1 3833.88 3805.27 66.73 o 8 3 1 16.03 25.89 40.12 o 9 3 1 159.02 173.99 55.88 o 0 4 1 4024.23 3985.27 52.40 o 1 4 1 941.69 925.72 15.76 o 2 4 1 4667.95 4679.99 52.83 o 3 4 1 1521.77 1571.43 23.68 o 4 4 1 1729.66 1743.24 35.85 o 5 4 1 201.76 177.39 21.28 o 6 4 1 868.44 860.55 28.36 o 7 4 1 757.77 801.32 35.29 o 8 4 1 169.42 204.05 36.65 o 9 4 1 14.70 39.24 43.39 o 0 5 1 2286.82 2137.50 31.88 o 1 5 1 1738.85 1691.12 24.59 o 2 5 1 4599.44 4574.43 38.55 o 3 5 1 25.98 15.64 15.37 o 4 5 1 1182.39 1156.27 35.43 o 5 5 1 2652.01 2649.14 38.40 o 6 5 1 1243.72 1196.11 40.02 o 7 5 1 71.68 95.72 33.37 o 8 5 1 147.23 128.11 55.13 o 0 6 1 15.12 36.56 20.95 o 1 6 1 2255.20 2329.63 28.66 o 2 6 1 46.75 76.03 17.65 o 3 6 1 54.50 63.73 20.13 o 4 6 1 0.20 23.36 23.49 o 5 6 1 3254.04 3407.14 49.29 o 6 6 1 52.76 106.07 33.31 o 7 6 1 110.62 155.59 43.85 o 8 6 1 12.12 -15.00 45.20 o 0 7 1 1344.06 1369.06 44.26 o 1 7 1 1371.79 1339.78 32.56 o 2 7 1 1915.16 1883.46 35.35 o 3 7 1 962.63 964.44 34.21 o 4 7 1 571.13 612.34 35.61 o 5 7 1 835.83 934.99 45.19 o 6 7 1 459.36 588.70 47.20 o 7 7 1 261.88 185.27 55.56 o 0 8 1 1254.89 1192.20 53.60 o 1 8 1 412.86 438.42 32.32 o 2 8 1 1125.56 1108.39 38.79 o 3 8 1 1767.93 1721.55 44.59 o 4 8 1 740.80 795.11 43.30 o 5 8 1 6.59 30.96 38.30 o 6 8 1 371.03 332.70 52.38 o 0 9 1 71.43 25.02 53.62 o 1 9 1 148.27 163.99 33.71 o 2 9 1 26.12 43.99 42.86 o 3 9 1 962.31 1039.81 51.92 o 4 9 1 75.08 75.59 43.84 o 5 9 1 36.82 60.96 49.66 o 0 10 1 398.61 409.35 62.39 o 1 10 1 500.80 501.81 44.52 o 2 10 1 490.21 507.15 47.61 o 3 10 1 352.83 373.68 50.17 o 4 10 1 185.32 276.39 55.52 o 0 11 1 175.19 168.04 68.23 o 1 11 1 160.87 135.79 49.13 o 0 0 2 21409.13 21500.67 468.51 o 2 0 2 16866.83 17574.53 176.60 o 4 0 2 10227.80 9736.60 123.15 o 6 0 2 1968.18 2036.64 49.57 o 8 0 2 1618.30 1783.95 101.43 o 0 1 2 16757.36 17425.69 133.47 o 1 1 2 32.56 33.70 5.56 o 2 1 2 295.64 310.02 10.75 o 3 1 2 2681.54 2863.44 28.05 o 4 1 2 7301.63 7522.63 51.41 o 5 1 2 1085.57 1036.45 23.14 o 6 1 2 1.04 -9.41 19.71 o 7 1 2 1707.79 1698.17 38.37 o 8 1 2 1350.43 1304.70 43.41 o 9 1 2 489.09 570.89 55.15 o 0 2 2 198.83 213.88 12.65 o 1 2 2 3.83 16.51 7.31 o 2 2 2 10229.23 9857.61 85.00 o 3 2 2 1459.55 1534.37 19.92 o 4 2 2 2.95 12.51 12.45 o 5 2 2 944.80 877.56 22.78 o 6 2 2 2612.64 2597.99 45.77 o 7 2 2 1197.96 1192.50 36.96 o 8 2 2 48.04 80.02 36.00 o 9 2 2 400.44 465.01 52.30 o 0 3 2 4829.53 4921.02 76.45 o 1 3 2 29.70 52.50 9.68 o 2 3 2 23248.73 22816.13 123.47 o 3 3 2 25.19 28.29 11.86 o 4 3 2 1720.93 1645.82 23.62 o 5 3 2 107.99 81.15 17.76 o 6 3 2 5848.68 5723.71 72.40 o 7 3 2 30.17 57.99 27.52 o 8 3 2 122.74 100.10 41.51 o 9 3 2 27.54 96.90 41.96 o 0 4 2 14.70 53.89 14.69 o 1 4 2 701.69 739.61 15.55 o 2 4 2 11648.34 11494.40 96.55 o 3 4 2 510.76 515.01 19.74 o 4 4 2 13.89 17.78 15.47 o 5 4 2 1947.55 1975.17 30.69 o 6 4 2 3775.71 3824.39 54.79 o 7 4 2 894.01 950.29 36.57 o 8 4 2 21.47 -29.26 32.47 o 9 4 2 682.77 633.04 54.62 o 0 5 2 5491.51 5235.21 78.36 o 1 5 2 16.80 34.53 12.82 o 2 5 2 1.90 -15.12 15.12 o 3 5 2 808.74 861.34 23.65 o 4 5 2 2700.99 2814.81 40.29 o 5 5 2 312.24 318.62 25.32 o 6 5 2 41.98 29.66 27.12 o 7 5 2 681.85 647.95 42.38 o 8 5 2 428.39 404.12 55.75 o 0 6 2 12542.43 12179.41 120.49 o 1 6 2 132.44 152.77 18.03 o 2 6 2 1213.12 1189.97 26.03 o 3 6 2 16.40 32.47 18.80 o 4 6 2 6808.41 7061.24 99.28 o 5 6 2 285.02 196.56 31.91 o 6 6 2 221.21 244.74 36.00 o 7 6 2 34.09 7.07 42.99 o 8 6 2 1276.94 1356.97 66.18 o 0 7 2 5512.80 5280.15 71.04 o 1 7 2 264.60 260.69 23.69 o 2 7 2 2.65 38.12 22.42 o 3 7 2 260.15 289.66 27.23 o 4 7 2 3452.84 3517.55 65.21 o 5 7 2 1112.63 1248.41 45.99 o 6 7 2 1.30 21.04 37.57 o 7 7 2 496.51 477.56 54.05 o 0 8 2 98.29 119.66 40.25 o 1 8 2 56.66 40.55 29.73 o 2 8 2 2168.80 2008.12 44.92 o 3 8 2 414.33 381.76 34.22 o 4 8 2 134.74 157.40 37.12 o 5 8 2 26.12 7.65 40.02 o 6 8 2 630.75 585.61 53.89 o 0 9 2 332.56 332.01 49.58 o 1 9 2 4.32 -30.30 30.30 o 2 9 2 3702.57 3661.98 66.57 o 3 9 2 183.58 171.62 38.07 o 4 9 2 148.53 102.91 45.29 o 5 9 2 42.87 70.68 50.39 o 0 10 2 28.46 64.90 53.45 o 1 10 2 80.98 137.80 45.26 o 2 10 2 1220.36 1241.79 56.57 o 3 10 2 102.26 97.86 48.52 o 4 10 2 21.72 131.95 51.69 o 0 11 2 454.54 391.63 85.36 o 1 11 2 3.38 10.24 48.01 o 1 0 3 2045.14 2256.83 34.13 o 3 0 3 1219.32 1332.71 38.84 o 5 0 3 955.51 917.16 32.55 o 7 0 3 344.84 358.91 41.27 o 9 0 3 245.83 295.48 62.00 o 0 1 3 39987.91 40273.49 313.40 o 1 1 3 1669.90 1719.61 14.52 o 2 1 3 30838.57 30463.17 186.88 o 3 1 3 1331.81 1329.13 22.05 o 4 1 3 14480.70 14025.16 122.08 o 5 1 3 898.73 850.90 24.43 o 6 1 3 5476.74 5529.39 54.82 o 7 1 3 382.53 464.99 31.37 o 8 1 3 1599.08 1600.62 46.17 o 9 1 3 195.06 122.86 41.62 o 0 2 3 37812.08 38611.08 302.40 o 1 2 3 2083.88 2127.93 18.67 o 2 2 3 26428.91 25744.12 211.22 o 3 2 3 1597.02 1560.86 26.44 o 4 2 3 14161.29 13327.23 130.33 o 5 2 3 811.09 801.71 23.93 o 6 2 3 5737.77 5694.21 72.43 o 7 2 3 536.57 547.62 31.91 o 8 2 3 1728.42 1758.73 49.53 o 9 2 3 161.45 145.33 44.58 o 0 3 3 117.93 171.70 19.33 o 1 3 3 1793.64 1950.86 22.78 o 2 3 3 2.36 36.48 10.43 o 3 3 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1 4 2069.50 2243.57 22.23 o 4 1 4 539.58 545.70 15.68 o 5 1 4 1205.24 1192.50 25.47 o 6 1 4 1733.36 1726.25 32.73 o 7 1 4 1615.74 1556.66 38.50 o 8 1 4 215.95 206.60 34.77 o 9 1 4 536.45 569.58 57.16 o 0 2 4 7231.54 6775.30 61.25 o 1 2 4 108.09 87.90 9.28 o 2 2 4 386.15 436.77 10.99 o 3 2 4 859.54 888.33 17.37 o 4 2 4 3488.25 3518.31 34.77 o 5 2 4 1273.46 1203.79 26.22 o 6 2 4 340.10 350.62 25.83 o 7 2 4 928.38 885.01 35.30 o 8 2 4 537.11 575.93 52.34 o 9 2 4 556.10 484.59 61.09 o 0 3 4 14660.73 14676.16 174.20 o 1 3 4 391.11 452.89 13.11 o 2 3 4 63.27 94.88 11.14 o 3 3 4 542.49 532.23 17.05 o 4 3 4 6148.07 6082.82 56.63 o 5 3 4 4.43 45.87 18.94 o 6 3 4 123.03 80.23 23.09 o 7 3 4 200.79 131.10 28.53 o 8 3 4 941.07 971.30 54.01 o 9 3 4 0.58 -41.52 53.04 o 0 4 4 3706.70 3774.08 48.67 o 1 4 4 191.33 210.37 14.25 o 2 4 4 343.58 357.55 16.17 o 3 4 4 980.94 978.96 21.76 o 4 4 4 2134.00 2048.04 29.95 o 5 4 4 1464.36 1514.21 31.16 o 6 4 4 158.47 119.47 25.37 o 7 4 4 1136.52 1158.20 39.18 o 8 4 4 474.79 557.49 49.25 o 0 5 4 406.59 439.24 26.42 o 1 5 4 90.22 92.03 15.67 o 2 5 4 4208.87 4193.97 48.84 o 3 5 4 1072.23 1062.77 26.97 o 4 5 4 370.15 386.02 24.67 o 5 5 4 188.00 207.73 28.25 o 6 5 4 1098.57 1173.11 39.83 o 7 5 4 882.64 928.28 47.93 o 8 5 4 249.24 150.46 49.07 o 0 6 4 159.39 252.07 30.13 o 1 6 4 7.20 35.42 18.19 o 2 6 4 3195.39 3257.27 38.62 o 3 6 4 130.14 150.42 22.58 o 4 6 4 25.43 -4.08 24.57 o 5 6 4 124.60 93.08 33.78 o 6 6 4 910.41 1006.94 49.46 o 7 6 4 123.14 63.44 58.82 o 0 7 4 3.26 66.03 29.98 o 1 7 4 38.54 45.44 20.95 o 2 7 4 440.14 452.68 27.17 o 3 7 4 1285.47 1297.59 38.21 o 4 7 4 2.54 50.30 30.00 o 5 7 4 355.86 332.34 37.53 o 6 7 4 210.26 275.37 47.23 o 7 7 4 1141.20 1216.43 67.36 o 0 8 4 1926.03 1891.52 61.61 o 1 8 4 65.18 41.88 24.50 o 2 8 4 118.86 134.93 30.71 o 3 8 4 45.87 61.64 34.34 o 4 8 4 1006.72 1077.31 47.83 o 5 8 4 277.35 372.03 48.24 o 6 8 4 148.09 92.40 49.90 o 0 9 4 1648.39 1642.31 69.38 o 1 9 4 75.18 83.08 35.66 o 2 9 4 0.30 -34.54 34.54 o 3 9 4 17.97 20.95 41.21 o 4 9 4 964.26 1119.94 61.58 o 5 9 4 202.85 219.08 58.24 o 0 10 4 786.03 618.04 64.40 o 1 10 4 7.58 -30.55 40.42 o 2 10 4 272.23 243.62 50.84 o 3 10 4 267.60 348.00 55.77 o 1 0 5 660.43 693.16 17.62 o 3 0 5 4525.59 4446.06 67.84 o 5 0 5 285.76 295.82 28.29 o 7 0 5 2767.02 2719.00 63.88 o 9 0 5 225.65 90.55 90.23 o 0 1 5 17452.87 17758.54 217.67 o 1 1 5 760.66 790.84 13.43 o 2 1 5 9998.38 9609.95 66.38 o 3 1 5 2387.36 2526.19 26.90 o 4 1 5 7397.08 7247.45 54.90 o 5 1 5 86.24 103.54 19.39 o 6 1 5 2342.81 2277.77 39.09 o 7 1 5 1259.19 1208.14 39.74 o 8 1 5 1034.14 972.29 47.39 o 9 1 5 2.76 -43.32 43.32 o 0 2 5 15728.43 15889.21 146.32 o 1 2 5 9491.71 10068.13 62.27 o 2 2 5 10381.56 10045.39 67.52 o 3 2 5 2368.82 2411.50 27.69 o 4 2 5 6844.56 6519.03 52.02 o 5 2 5 5286.39 5111.71 45.98 o 6 2 5 2728.45 2691.09 49.71 o 7 2 5 184.11 177.29 31.34 o 8 2 5 1058.25 1107.92 48.64 o 9 2 5 1328.49 1346.66 64.90 o 0 3 5 82.17 106.26 15.61 o 1 3 5 2740.48 2775.60 25.37 o 2 3 5 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9 369.45 401.06 48.72 o 2 8 9 1942.37 2038.89 60.68 o 3 8 9 184.53 137.95 42.98 o 4 8 9 1094.72 1156.44 70.71 o 0 9 9 41.76 -39.77 75.34 o 1 9 9 171.97 166.29 53.48 o 2 9 9 52.34 69.37 45.05 o 3 9 9 64.73 26.71 48.65 o 0 0 10 3314.70 3283.61 63.36 o 2 0 10 3194.56 3251.28 49.30 o 4 0 10 1545.56 1494.49 55.21 o 6 0 10 1671.63 1622.27 66.26 o 8 0 10 253.10 260.49 70.22 o 0 1 10 678.72 715.49 26.58 o 1 1 10 250.77 272.18 19.90 o 2 1 10 953.12 952.90 23.10 o 3 1 10 312.74 365.77 30.09 o 4 1 10 362.06 353.22 28.12 o 5 1 10 1064.44 1074.68 39.09 o 6 1 10 475.95 410.23 36.87 o 7 1 10 538.08 542.13 46.66 o 8 1 10 64.14 36.14 43.03 o 0 2 10 525.11 526.64 30.64 o 1 2 10 506.87 479.16 19.91 o 2 2 10 841.31 848.34 24.53 o 3 2 10 50.20 44.14 20.94 o 4 2 10 433.29 443.25 27.64 o 5 2 10 1233.67 1276.95 40.37 o 6 2 10 204.30 229.76 35.65 o 7 2 10 243.07 149.40 49.31 o 0 3 10 1023.86 1066.40 47.57 o 1 3 10 15.29 8.01 16.26 o 2 3 10 772.65 804.27 26.05 o 3 3 10 4.35 6.46 23.47 o 4 3 10 865.42 876.09 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