#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:34:29 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180771 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/92/2009200.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_2009200_Fobs loop_ _publ_author_name 'Hensen, K.' 'Faber, A.' 'Bolte, M.' _publ_section_title ; trans-Tetrabromobis(3,5-dimethylpyridine)germanium(IV), a non-merohedral twin ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1774 _journal_page_last 1775 _journal_volume 55 _journal_year 1999 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.090 _cell_angle_gamma 90.000 _cell_length_a 16.3180 _cell_length_b 7.3620 _cell_length_c 8.2290 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7802 _cod_data_source_file sk1320sup2.hkl _cod_data_source_block he76 #BEGIN Tags that were not found in dictionaries: _shelx_title ' he76 in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.20 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 0 0 1 26682.97 30726.88 1520.74 o 0 0 -2 31407.04 33727.50 1679.68 o 0 0 -3 588.05 604.24 81.21 o 0 0 -4 27943.74 28111.19 1431.26 o 0 0 -5 23835.03 21933.12 1137.42 o 0 0 -6 132.65 174.97 111.66 o 0 0 -7 1037.06 1193.52 161.34 o 0 0 -8 3326.70 3342.54 288.50 o -2 0 8 31.54 45.14 103.91 o -2 0 7 4888.39 5270.91 353.14 o -2 0 6 65.88 128.75 92.96 o -2 0 5 19970.10 19793.18 1022.56 o -2 0 4 10121.64 10016.39 534.78 o -2 0 3 8713.98 8482.83 447.97 o -2 0 2 3467.00 3534.07 194.47 o -2 0 2 3467.00 2832.86 158.94 o 2 0 -1 11619.73 9506.18 481.89 o -2 0 1 11619.73 9027.23 454.91 o 2 0 0 16142.54 17727.23 884.99 o -2 0 0 16142.54 16013.09 800.04 o 2 0 1 389.75 455.45 56.90 o 2 0 2 13142.35 14606.14 757.83 o 2 0 3 3842.61 4023.44 251.36 o 2 0 4 25787.10 26202.85 1349.78 o 2 0 5 685.13 798.44 140.24 o 2 0 6 5550.99 5999.90 401.49 o 2 0 7 188.44 150.12 125.55 o 2 0 8 3217.95 3413.06 307.46 o 2 0 9 2095.36 1956.16 259.91 o -4 0 7 1475.30 1335.89 145.58 o -4 0 6 4171.16 4516.82 283.95 o -4 0 5 15308.28 15289.98 793.63 o -4 0 4 26.45 94.56 41.94 o 4 0 -3 16763.22 15698.68 790.96 o 4 0 -2 0.24 35.26 42.74 o -4 0 2 0.24 -28.32 28.32 o 4 0 -1 48380.26 48801.11 2409.20 o 4 0 0 12412.18 13803.70 707.88 o 4 0 1 12702.30 13959.70 729.52 o 4 0 2 6390.16 6507.17 374.51 o 4 0 3 8843.59 9275.92 529.98 o 4 0 4 13647.56 13551.00 748.75 o 4 0 5 23.52 3.74 81.74 o 4 0 6 2614.95 2799.21 257.51 o 4 0 7 289.79 398.28 146.38 o 4 0 8 3252.71 2814.16 294.91 o -6 0 6 10134.52 10488.94 559.63 o -6 0 5 10657.06 10050.32 525.17 o 6 0 -4 1361.86 1466.52 107.38 o 6 0 -3 7935.81 4825.62 273.00 o 6 0 -2 11130.14 10375.41 539.33 o 6 0 -1 43955.58 43561.98 2164.52 o 6 0 0 387.27 448.77 76.13 o 6 0 1 11221.43 12483.56 672.62 o 6 0 2 409.69 385.46 88.95 o 6 0 3 16903.29 17037.51 922.12 o 6 0 4 4834.71 4743.88 336.04 o 6 0 5 1467.63 1453.70 188.59 o 6 0 6 682.50 704.68 173.63 o 6 0 7 2571.41 2445.00 272.47 o 6 0 8 2708.43 2530.21 305.32 o 8 0 -5 1382.61 1364.21 108.19 o 8 0 -4 7536.23 5235.92 301.58 o 8 0 -3 64.81 127.42 85.75 o 8 0 -2 22030.78 21396.46 1087.20 o 8 0 -1 17344.91 19152.88 987.56 o 8 0 0 1209.83 1491.36 153.86 o 8 0 1 7106.06 7796.85 454.38 o 8 0 2 4664.59 5464.58 360.35 o 8 0 3 18434.43 19466.21 1067.97 o 8 0 4 244.92 359.82 131.96 o 8 0 5 2318.26 2315.71 256.17 o 8 0 6 99.40 -9.62 130.36 o 8 0 7 2755.29 2541.16 312.00 o 10 0 1 156.28 298.38 95.10 o 10 0 0 9740.12 8580.60 482.43 o 10 0 -1 2605.09 2634.39 190.19 o 10 0 -2 39467.24 40495.65 2034.43 o 10 0 -3 2788.29 2918.88 212.36 o 10 0 -4 9841.62 9458.64 537.46 o 10 0 -5 138.04 33.39 94.03 o 10 0 -6 19419.72 20628.74 1123.80 o 10 0 -7 9493.45 10366.59 641.10 o 10 0 -8 755.13 717.77 184.05 o 10 0 -9 2752.55 2719.07 303.72 o 10 0 -10 1758.22 1919.29 272.73 o 12 0 -4 1938.03 1701.85 181.38 o 12 0 -3 8559.68 9304.51 527.84 o 12 0 -2 13928.08 14361.99 775.20 o 12 0 -1 145.14 121.81 105.25 o 12 0 0 9136.18 9428.72 555.09 o 12 0 1 12.66 220.91 115.40 o 12 0 2 9210.77 10213.53 636.29 o 12 0 3 1105.12 1123.26 216.10 o 12 0 4 1376.32 1097.35 235.07 o 12 0 5 29.40 432.48 180.04 o 14 0 -4 8.37 19.50 114.33 o 14 0 -3 9564.52 10232.77 584.47 o 14 0 -2 3502.49 3720.52 285.02 o 14 0 -1 1842.21 1898.46 206.22 o 14 0 0 310.74 469.34 148.25 o 14 0 1 6440.46 6824.25 467.74 o 14 0 2 6542.41 6062.41 435.68 o 14 0 4 1869.12 1693.57 256.17 o 16 0 -3 11153.67 10674.86 625.07 o 16 0 -2 413.72 455.72 161.88 o 16 0 -1 2791.52 2570.55 259.65 o 16 0 0 20.74 5.61 129.56 o 16 0 1 6265.32 6762.27 497.92 o 16 0 2 2614.87 2388.37 289.30 o 16 0 3 183.89 22.17 164.82 o 18 0 -2 310.95 462.39 203.82 o 18 0 -1 1936.36 2424.16 287.43 o 18 0 0 694.21 948.83 227.06 o 18 0 1 4238.40 4541.13 440.22 o 19 -1 0 116.31 350.20 212.63 o 19 -1 -1 2.99 414.85 198.47 o 17 -1 2 464.97 184.85 167.75 o 17 -1 1 326.88 106.32 154.67 o 17 -1 0 668.00 601.03 186.99 o 17 -1 -1 362.61 246.82 158.94 o 17 -1 -2 252.43 177.37 151.46 o 15 1 -9 18.46 68.92 190.19 o 15 1 -8 799.48 1116.58 235.60 o 15 1 -7 1561.19 1846.64 247.36 o 15 1 -6 319.06 636.56 181.38 o 15 1 -5 627.90 860.94 159.21 o 15 1 -4 1040.17 1056.48 176.84 o 15 1 -3 604.18 745.81 156.80 o 13 -1 4 145.91 308.00 185.38 o 13 -1 3 313.54 233.20 153.06 o 13 -1 2 400.78 717.50 170.96 o 13 -1 1 1024.56 1161.46 190.46 o 13 -1 0 609.44 477.09 143.98 o 13 -1 -1 155.82 283.69 103.11 o 13 -1 -2 970.95 1119.79 144.51 o 13 -1 -3 1024.19 920.78 129.82 o 11 -1 6 228.31 67.85 168.29 o 11 -1 5 330.03 659.00 197.94 o 11 -1 4 206.45 245.49 154.93 o 11 -1 3 432.37 699.07 165.88 o 11 -1 2 435.00 383.06 129.02 o 11 -1 1 24.21 190.73 112.46 o 11 -1 0 49.94 146.12 101.24 o 11 -1 -1 750.30 946.16 134.63 o 11 -1 -2 1422.54 1671.67 143.98 o 11 -1 -3 1017.32 1012.14 115.40 o 11 -1 -4 161.76 239.88 95.36 o 9 -1 6 343.34 359.02 174.97 o 9 -1 5 53.79 104.45 139.17 o 9 -1 4 52.02 41.40 137.04 o 9 -1 3 1082.86 961.92 156.00 o 9 -1 2 2321.74 2344.29 219.04 o 9 -1 1 1439.23 1303.30 153.33 o 9 -1 0 843.16 975.01 127.95 o 9 -1 -1 631.56 637.09 96.70 o 9 -1 -2 505.68 472.01 74.26 o 9 -1 -3 621.27 765.31 91.62 o 9 -1 -4 902.86 824.35 65.98 o 7 -1 7 742.74 722.31 195.80 o 7 -1 6 467.27 389.20 165.08 o 7 -1 5 806.77 584.74 154.67 o 7 -1 4 1248.76 1505.52 212.63 o 7 -1 3 1263.83 1366.61 175.77 o 7 -1 2 2035.29 2204.05 199.54 o 7 -1 1 1103.17 1311.85 141.04 o 7 -1 0 1028.18 1154.78 130.36 o 7 -1 -1 6864.50 7528.39 410.04 o 7 -1 -2 4966.29 5811.84 315.21 o -7 1 3 661.14 557.22 47.55 o 7 -1 -3 661.14 632.55 64.91 o 5 1 -10 47.04 230.26 169.36 o 5 1 -9 555.47 533.72 162.41 o 5 1 -8 580.31 637.09 180.58 o 5 1 -7 17.84 43.54 106.85 o 5 1 -6 1006.43 1187.91 169.62 o 5 1 -5 1815.80 1765.70 178.44 o 5 1 -4 89.11 193.13 87.08 o 5 1 -3 371.64 322.42 76.93 o 5 1 -2 2734.53 2837.94 182.18 o 5 1 -1 376.20 405.50 60.90 o 5 1 0 2733.64 2992.60 162.41 o 5 1 0 2733.64 2926.36 160.01 o -5 -1 -2 79.84 115.13 28.05 o -5 -1 -2 79.84 113.80 48.35 o -5 -1 -3 1838.39 1557.07 107.65 o -5 -1 -4 996.58 893.00 97.23 o 3 -1 8 693.62 617.06 195.00 o 3 -1 7 123.23 -124.21 124.21 o 3 -1 6 60.62 141.58 112.99 o 3 -1 5 500.57 497.39 136.23 o 3 -1 4 853.81 855.33 133.83 o 3 -1 3 2979.07 3574.67 259.38 o 3 -1 2 3370.79 3732.54 238.54 o 3 -1 1 51.17 71.32 55.83 o 3 -1 0 1423.14 1585.12 108.72 o 3 -1 -1 2302.95 1895.79 111.66 o 3 -1 -1 2302.95 2459.69 139.17 o -3 1 2 18.30 40.34 26.45 o 3 -1 -2 18.30 43.54 17.10 o -3 1 3 2292.04 2571.08 146.12 o 3 -1 -3 2292.04 2506.70 143.71 o -3 1 4 3195.70 3640.38 210.23 o -3 1 5 855.58 1024.96 102.04 o -3 1 6 559.81 575.65 100.17 o -3 1 7 127.50 184.58 88.69 o 1 -1 9 161.31 567.64 188.32 o 1 -1 8 576.95 652.05 188.32 o 1 -1 7 727.69 584.20 154.93 o 1 -1 6 408.84 388.13 138.37 o 1 -1 5 996.01 1260.83 170.69 o 1 -1 4 2223.48 2165.85 184.05 o 1 -1 3 770.05 882.58 107.92 o 1 -1 2 602.40 575.65 81.21 o -1 1 -1 3755.94 3635.84 210.76 o 1 -1 1 3755.94 3546.62 207.02 o -1 1 0 5084.80 4731.05 262.05 o -1 1 1 4592.38 4021.04 219.31 o 1 -1 -1 4592.38 3934.75 211.83 o -1 1 2 1335.26 1391.46 92.69 o -1 1 3 372.02 434.08 62.51 o -1 1 4 1826.97 2142.34 158.67 o -1 1 5 1445.52 1731.24 153.86 o -1 1 6 321.00 438.09 100.97 o -1 1 7 424.78 546.54 122.08 o -1 1 8 565.67 738.07 152.26 o -1 -1 9 241.99 146.12 161.88 o -1 -1 8 565.67 414.85 150.66 o -1 -1 7 424.78 444.50 144.25 o -1 -1 6 321.00 352.87 120.74 o -1 -1 5 1445.52 1610.50 160.54 o -1 -1 4 1826.97 2044.84 161.88 o -1 -1 3 372.02 409.77 77.20 o 1 1 -2 1335.26 1267.78 100.44 o 1 1 -1 4592.38 3166.77 195.00 o 1 1 0 5084.80 4396.08 245.76 o 1 1 1 3755.94 3923.27 219.58 o 1 1 2 602.40 679.57 75.33 o 1 1 3 770.05 880.44 93.23 o 1 1 4 2223.48 2535.02 189.66 o 1 1 5 996.01 900.75 125.28 o 1 1 6 408.84 511.01 126.35 o 1 1 7 727.69 704.94 143.45 o 1 1 8 576.95 628.01 167.75 o -3 -1 8 82.59 -5.08 125.82 o -3 -1 7 127.50 119.40 129.82 o -3 -1 6 559.81 520.09 121.27 o -3 -1 5 855.58 986.49 126.62 o 3 1 -4 3195.70 3319.03 215.84 o -3 -1 4 3195.70 3406.91 221.98 o 3 1 -3 2292.04 2531.55 178.44 o 3 1 -2 18.30 97.50 64.38 o 3 1 -1 2302.95 2166.39 156.54 o 3 1 0 1423.14 1403.21 106.58 o 3 1 1 51.17 20.84 37.66 o 3 1 2 3370.78 4204.82 263.12 o 3 1 3 2979.07 3809.47 257.51 o 3 1 4 853.81 741.27 112.19 o 3 1 5 500.57 478.96 116.47 o 3 1 6 60.62 -22.71 109.25 o 3 1 7 123.23 229.73 144.25 o 3 1 8 693.62 786.68 186.19 o -5 1 -5 17.50 59.84 96.97 o -5 1 -4 996.58 1097.35 134.10 o 5 -1 3 1838.39 1564.29 144.78 o -5 1 -3 1838.39 1800.16 155.73 o 5 -1 2 79.84 279.41 88.69 o 5 -1 1 369.00 308.26 99.64 o 5 -1 0 2733.64 3187.87 219.31 o 5 -1 -1 376.20 339.78 69.72 o 5 -1 -2 2734.53 2980.05 195.00 o 5 -1 -3 371.64 345.13 75.86 o 5 -1 -4 89.11 192.60 86.55 o 5 -1 -5 1815.80 1746.20 173.10 o 5 -1 -6 1006.43 836.90 144.51 o 5 -1 -7 17.84 338.18 134.36 o 5 -1 -8 580.31 394.01 149.86 o 5 -1 -9 555.47 493.91 173.10 o 5 -1 -10 47.04 265.79 177.91 o -7 -1 7 1009.44 954.44 124.75 o -7 -1 6 962.13 1113.38 135.17 o 7 1 -5 1554.19 1691.70 159.74 o 7 1 -4 1302.06 998.78 130.36 o 7 1 -3 661.14 562.30 117.00 o 7 1 -2 4966.28 5136.55 309.87 o 7 1 -1 6864.50 7166.70 405.50 o 7 1 0 1028.18 1042.06 119.14 o 7 1 1 1103.17 1304.64 137.30 o 7 1 2 2035.29 2262.02 191.26 o 7 1 3 1263.83 1227.44 170.43 o 7 1 4 1248.76 1369.28 197.14 o 7 1 5 806.77 824.35 178.71 o 7 1 6 467.27 332.30 140.77 o 7 1 7 742.74 959.25 222.25 o 9 1 -6 1678.85 1905.94 168.29 o 9 1 -5 1802.33 1704.79 177.10 o 9 1 -4 902.86 757.83 148.79 o 9 1 -3 621.27 713.76 126.35 o 9 1 -2 505.68 485.37 94.30 o 9 1 -1 631.56 630.68 109.25 o 9 1 0 843.16 895.67 123.68 o 9 1 1 1439.23 1409.89 159.74 o 9 1 2 2321.73 2440.72 225.72 o 9 1 3 1082.86 1211.68 188.59 o 9 1 4 52.02 166.15 137.30 o 9 1 5 53.79 -116.73 138.64 o 9 1 6 343.34 -0.53 151.73 o 11 1 -4 161.76 286.63 164.28 o 11 1 -3 1017.32 1040.72 147.72 o 11 1 -2 1422.54 1445.95 157.60 o 11 1 -1 750.30 615.46 125.01 o 11 1 0 49.94 -47.01 100.44 o 11 1 1 24.21 316.28 135.17 o 11 1 2 435.00 303.19 125.01 o 11 1 3 432.37 737.53 163.21 o 11 1 4 206.45 207.56 146.12 o 11 1 5 330.03 518.49 171.23 o 11 1 6 228.31 171.23 174.17 o 13 1 -5 505.54 596.49 166.42 o 13 1 -4 159.64 348.33 166.42 o 13 1 -3 1024.19 1029.23 158.14 o 13 1 -2 970.95 814.73 135.43 o 13 1 -1 155.82 142.64 123.14 o 13 1 0 609.44 650.45 148.25 o 13 1 1 1024.56 1133.68 182.71 o 13 1 2 400.78 367.30 172.30 o 13 1 3 313.54 244.42 161.61 o 13 1 4 145.91 248.43 184.85 o 15 -1 -2 1038.86 1216.22 220.11 o 15 -1 -3 604.18 603.44 145.32 o 15 -1 -4 1040.17 1016.68 172.03 o 15 -1 -5 627.90 768.79 186.99 o 15 -1 -6 319.06 476.28 181.11 o 15 -1 -7 1561.19 1517.27 235.34 o 15 -1 -8 799.48 562.83 205.69 o 15 -1 -9 18.46 91.62 175.50 o 17 1 -3 1132.12 1405.35 207.56 o 17 1 -2 252.43 544.40 196.07 o 17 1 -1 362.61 824.35 217.97 o 17 1 0 668.00 479.49 204.08 o 17 1 1 326.88 481.36 246.02 o 17 1 2 464.97 454.91 238.28 o 19 1 -2 59.63 204.35 195.27 o 19 1 -1 2.99 -173.36 173.36 o 19 1 0 116.31 151.19 231.86 o 18 -2 0 93.92 -6.14 163.48 o 18 -2 -1 3496.78 4187.72 355.01 o 16 -2 2 32.07 -110.59 158.14 o 16 -2 1 1318.03 1533.83 247.09 o 16 -2 0 1174.13 1100.02 214.77 o 16 -2 -1 7604.67 7928.01 507.81 o 16 -2 -2 849.33 1047.93 159.47 o 14 -2 4 2918.88 3014.51 339.78 o 14 -2 3 919.81 990.77 232.93 o 14 -2 2 1469.29 1754.21 250.56 o 14 -2 1 89.39 100.44 137.30 o 14 -2 0 9030.02 8868.82 553.75 o 14 -2 -1 8232.92 9014.67 548.41 o 14 -2 -2 507.60 506.74 127.95 o 12 -2 5 1937.18 1681.29 286.36 o 12 -2 4 5251.03 4869.43 408.17 o 12 -2 3 0.17 -86.82 138.37 o 12 -2 2 3897.89 3769.14 323.22 o 12 -2 1 182.72 150.12 121.01 o 12 -2 0 7963.59 9753.28 590.35 o 12 -2 -1 3543.47 3884.53 277.81 o 12 -2 -2 3322.30 3949.71 265.26 o 12 -2 -3 937.31 1102.96 110.59 o 10 2 -10 2.77 108.72 184.85 o 10 2 -9 5208.76 5699.12 458.39 o 10 2 -8 6015.37 5795.28 450.64 o 10 2 -7 2053.50 1945.21 244.42 o 10 2 -6 3222.18 3121.09 281.55 o 10 2 -5 15149.40 14481.12 810.99 o 10 2 -4 29975.85 30368.93 1569.63 o 10 2 -3 28.46 -66.25 74.53 o 10 2 -2 12408.10 14077.50 744.75 o 10 2 -1 34.88 137.04 57.97 o 8 -2 7 901.64 951.23 242.82 o 8 -2 6 1163.76 1135.82 248.16 o 8 -2 5 7435.98 7663.82 531.58 o 8 -2 4 699.96 724.98 174.17 o 8 -2 3 2725.03 3005.69 283.42 o 8 -2 2 125.62 77.20 110.59 o 8 -2 1 14960.15 14513.18 792.29 o 8 -2 0 14024.17 12058.83 656.59 o 8 -2 -1 2545.51 2742.04 198.47 o 8 -2 -2 4681.93 4829.62 276.47 o 8 -2 -3 8869.95 9147.70 469.87 o 6 -2 6 4066.28 3910.45 340.05 o 6 -2 5 7080.12 7507.29 513.41 o 6 -2 4 373.60 258.04 132.23 o 6 -2 3 5256.35 5679.88 395.35 o 6 -2 2 3722.16 3719.18 272.20 o 6 -2 1 26871.86 25014.67 1289.68 o 6 -2 0 2779.40 3114.15 217.71 o 6 -2 -1 8340.22 9034.44 488.57 o 6 -2 -2 218.67 241.21 55.29 o 6 -2 -3 20032.53 18381.15 910.36 o 6 -2 -3 20032.53 17000.92 844.92 o 4 -2 8 1083.95 1142.76 250.03 o 4 -2 7 71.78 63.84 156.00 o 4 -2 6 7522.72 7051.30 489.64 o 4 -2 5 3261.59 3278.69 309.33 o 4 -2 4 4112.59 4112.66 308.80 o 4 -2 3 3164.95 3208.98 254.04 o 4 -2 2 12237.33 12077.80 665.94 o 4 -2 1 19795.59 19953.72 1035.11 o 4 -2 0 1329.91 1414.43 125.82 o -4 2 1 11077.30 11050.97 576.46 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