#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/35/2233503.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_2233503_Fobs loop_ _publ_author_name 'Xu, Chao' 'Zhang, Jing-Jing' 'Duan, Taike' 'Chen, Qun' 'Zhang, Qian-Feng' _publ_section_title ; Bis{2,2'-[(2-aminoethyl)azanediyl]diethanaminium} di-\m-sulfido-bis(disulfidogermanate) ; _journal_coeditor_code HY2497 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m154 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.637 _cell_angle_gamma 90.000 _cell_length_a 25.2845 _cell_length_b 7.3173 _cell_length_c 16.6001 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7689 _[local]_cod_data_source_file hy2497Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.66 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 83198.95 89442.82 2994.85 o 4 0 0 1084.10 859.06 71.41 o 6 0 0 45976.58 47413.96 2266.52 o 8 0 0 11838.03 10471.01 304.16 o 10 0 0 21051.96 21025.60 887.77 o 12 0 0 6825.44 5506.22 179.38 o 14 0 0 4309.83 4957.38 189.26 o 16 0 0 5369.18 5379.36 186.91 o 18 0 0 3830.74 3459.41 186.67 o 20 0 0 3966.90 3699.77 202.84 o 22 0 0 3222.93 3476.65 206.01 o 24 0 0 204.03 153.27 95.50 o 26 0 0 370.25 329.80 212.73 o 1 1 0 35333.05 34234.56 940.01 o 3 1 0 32542.24 31229.93 1054.03 o 5 1 0 2831.94 2818.65 84.35 o 7 1 0 305.18 368.58 26.99 o 9 1 0 9613.19 8503.41 182.17 o 11 1 0 51797.96 50563.11 1001.77 o 13 1 0 10125.44 9796.87 196.11 o 15 1 0 909.93 965.20 53.26 o 17 1 0 501.91 427.57 50.07 o 19 1 0 1550.16 1547.92 75.80 o 21 1 0 4688.47 4817.54 187.48 o 23 1 0 2006.34 2109.55 109.31 o 25 1 0 7.14 -113.65 113.65 o 27 1 0 12.65 172.00 179.58 o 0 2 0 42059.02 39431.87 1093.33 o 2 2 0 2317.83 2321.63 63.30 o 4 2 0 38672.55 38361.72 707.88 o 6 2 0 738.11 866.80 36.13 o 8 2 0 533.12 531.66 33.67 o 10 2 0 27285.66 26495.34 542.72 o 12 2 0 2894.82 2658.00 104.20 o 14 2 0 58.18 27.56 37.75 o 16 2 0 202.97 98.32 44.03 o 18 2 0 132.15 124.49 50.32 o 20 2 0 4254.30 4498.30 238.74 o 22 2 0 4753.50 4835.51 164.25 o 24 2 0 70.82 56.45 117.74 o 26 2 0 15.03 -1.14 169.16 o 1 3 0 6121.22 5890.08 112.79 o 3 3 0 7918.14 8081.17 150.71 o 5 3 0 1496.20 1430.22 43.80 o 7 3 0 3515.51 3357.08 82.71 o 9 3 0 1008.01 1054.99 54.86 o 11 3 0 373.81 442.46 42.04 o 13 3 0 3886.48 3945.63 114.11 o 15 3 0 3055.46 3000.88 129.84 o 17 3 0 293.66 276.87 53.65 o 19 3 0 137.68 168.47 70.11 o 21 3 0 731.18 802.80 102.18 o 23 3 0 31.22 -17.23 95.89 o 25 3 0 498.65 350.25 200.98 o 0 4 0 23859.87 22737.87 565.53 o 2 4 0 30878.22 29400.56 514.14 o 4 4 0 14125.20 12783.44 220.61 o 6 4 0 82.80 88.38 23.19 o 8 4 0 6369.16 6152.84 137.62 o 10 4 0 718.60 736.82 51.34 o 12 4 0 1480.55 1876.33 83.40 o 14 4 0 10932.18 11083.63 255.54 o 16 4 0 1155.01 1258.11 103.63 o 18 4 0 778.02 771.35 117.29 o 20 4 0 42.26 -45.73 74.43 o 22 4 0 50.10 -24.35 94.36 o 24 4 0 578.54 776.46 170.58 o 1 5 0 19021.32 17333.39 312.41 o 3 5 0 36933.75 35134.85 612.88 o 5 5 0 1748.93 1634.71 56.58 o 7 5 0 3472.56 3328.67 104.37 o 9 5 0 3760.17 3391.37 98.03 o 11 5 0 4431.02 4424.99 128.48 o 13 5 0 4920.05 5315.74 163.12 o 15 5 0 3638.63 3484.77 132.84 o 17 5 0 279.28 182.10 74.20 o 19 5 0 2153.66 2439.03 158.15 o 21 5 0 71.14 -17.00 135.11 o 23 5 0 518.21 416.33 162.82 o 0 6 0 3263.23 3252.63 142.02 o 2 6 0 56.33 45.63 30.85 o 4 6 0 22.01 -10.49 35.34 o 6 6 0 3566.48 3636.30 160.99 o 8 6 0 18983.46 18586.34 437.06 o 10 6 0 2387.45 2468.02 121.71 o 12 6 0 3561.11 3588.28 152.35 o 14 6 0 6738.83 7014.81 293.37 o 16 6 0 148.76 120.69 87.19 o 18 6 0 3770.74 4469.49 515.00 o 20 6 0 3452.41 3944.49 373.37 o 1 7 0 72.70 125.52 62.75 o 3 7 0 656.86 629.82 83.00 o 5 7 0 558.92 701.69 96.23 o 7 7 0 2422.57 2507.46 224.38 o 9 7 0 2129.76 2087.48 186.46 o 11 7 0 927.70 1002.88 116.20 o 13 7 0 374.93 423.32 139.00 o 15 7 0 344.30 492.14 116.34 o 17 7 0 970.35 1017.24 181.59 o 0 8 0 17.11 15.53 151.73 o 2 8 0 789.82 800.36 112.72 o 4 8 0 722.61 762.09 112.44 o 6 8 0 181.62 139.03 125.45 o 8 8 0 170.35 127.66 152.40 o 10 8 0 509.02 308.60 239.91 o 12 8 0 301.31 165.29 181.66 o 14 8 0 336.64 240.75 162.59 o 1 9 0 685.92 551.05 214.81 o 3 9 0 729.76 931.04 219.55 o 5 9 0 63.04 -43.19 186.78 o 7 9 0 8.57 -51.67 158.55 o 9 9 0 22.81 -79.75 237.17 o -27 1 1 60.49 23.68 167.46 o -25 1 1 581.27 295.74 118.46 o -23 1 1 48.34 41.97 63.45 o -21 1 1 581.19 627.07 68.65 o -19 1 1 379.82 274.86 50.09 o -17 1 1 43.59 -17.80 37.96 o -15 1 1 563.97 628.48 49.09 o -13 1 1 26.37 14.42 24.12 o -11 1 1 16083.45 15671.78 350.64 o -9 1 1 28064.70 26009.60 572.33 o -7 1 1 48465.83 46199.89 1001.20 o -5 1 1 77498.19 73458.28 2230.21 o -3 1 1 2279.40 2330.09 90.98 o -1 1 1 9113.10 9105.07 196.69 o 1 1 1 65.55 67.32 13.45 o 3 1 1 13033.23 14045.84 396.46 o 5 1 1 10672.52 11096.82 281.23 o 7 1 1 38428.96 40113.89 871.97 o 9 1 1 15072.67 15700.60 297.79 o 11 1 1 3467.11 3214.08 79.65 o 13 1 1 1304.08 1473.06 53.82 o 15 1 1 340.61 401.83 45.78 o 17 1 1 763.90 763.40 59.07 o 19 1 1 636.70 555.65 61.50 o 21 1 1 6.74 79.37 71.53 o 23 1 1 146.53 -59.96 79.41 o 25 1 1 174.67 125.49 134.20 o -26 2 1 1941.26 2157.03 269.18 o -24 2 1 1688.75 1982.98 145.38 o -22 2 1 1085.49 1207.28 102.98 o -20 2 1 460.60 419.42 58.44 o -18 2 1 4560.15 4583.48 128.71 o -16 2 1 7661.65 7943.42 186.95 o -14 2 1 2385.86 2231.52 84.68 o -12 2 1 455.44 391.15 43.46 o -10 2 1 352.06 349.08 37.49 o -8 2 1 5610.47 5700.15 129.84 o -6 2 1 8175.99 7477.25 159.79 o -4 2 1 7161.93 6425.27 151.06 o -2 2 1 28673.30 26179.92 638.89 o 0 2 1 232.01 337.17 31.73 o 2 2 1 63778.09 61561.58 1129.48 o 4 2 1 104961.99 102722.41 1877.17 o 6 2 1 68399.73 69061.73 1372.98 o 8 2 1 20522.57 19740.55 406.24 o 10 2 1 6676.40 6539.24 192.32 o 12 2 1 117.25 106.65 34.66 o 14 2 1 5464.67 5600.68 142.02 o 16 2 1 8861.09 8935.66 219.20 o 18 2 1 11605.67 12059.11 305.79 o 20 2 1 6635.59 6960.88 203.10 o 22 2 1 979.93 998.03 103.23 o 24 2 1 8.04 -151.16 151.16 o 26 2 1 78.87 -9.66 175.41 o -25 3 1 2353.81 2414.28 280.36 o -23 3 1 642.48 578.35 91.47 o -21 3 1 30.90 -26.88 68.27 o -19 3 1 91.06 107.83 57.26 o -17 3 1 8888.74 9094.67 215.45 o -15 3 1 18179.73 18472.03 396.12 o -13 3 1 2878.24 3030.84 94.01 o -11 3 1 56.72 67.08 32.38 o -9 3 1 5953.01 5808.45 138.21 o -7 3 1 18401.35 17387.64 332.36 o -5 3 1 15569.37 14605.74 261.14 o -3 3 1 10504.13 9823.15 178.79 o -1 3 1 3144.01 2885.65 69.09 o 1 3 1 699.26 781.33 29.67 o 3 3 1 32280.69 32348.98 528.73 o 5 3 1 48671.86 48474.43 834.42 o 7 3 1 31251.61 30516.94 620.43 o 9 3 1 18228.66 17894.72 376.81 o 11 3 1 553.07 632.52 73.56 o 13 3 1 3241.74 3385.61 115.89 o 15 3 1 3439.06 3742.08 128.42 o 17 3 1 12337.49 12891.29 322.21 o 19 3 1 4156.73 4294.39 170.92 o 21 3 1 522.62 497.29 88.63 o 23 3 1 185.09 -12.03 102.45 o 25 3 1 425.98 458.61 204.77 o -24 4 1 227.50 498.39 199.47 o -22 4 1 107.48 12.81 80.52 o -20 4 1 186.60 132.80 73.77 o -18 4 1 2010.26 1877.38 109.25 o -16 4 1 5755.59 5900.69 173.73 o -14 4 1 3733.26 3767.07 167.99 o -12 4 1 302.46 224.97 46.55 o -10 4 1 807.36 660.87 48.18 o -8 4 1 13781.39 12892.54 256.45 o -6 4 1 30770.06 28455.75 499.33 o -4 4 1 22340.31 20898.94 396.08 o -2 4 1 21943.96 21594.96 381.14 o 0 4 1 5879.42 5391.08 102.54 o 2 4 1 713.88 770.64 33.26 o 4 4 1 4296.29 4154.64 86.23 o 6 4 1 3451.65 3376.21 94.79 o 8 4 1 1449.62 1399.17 62.26 o 10 4 1 817.56 796.50 57.51 o 12 4 1 52.31 12.33 43.65 o 14 4 1 654.75 729.90 66.63 o 16 4 1 1731.43 1598.63 92.18 o 18 4 1 1787.01 1763.05 113.05 o 20 4 1 142.51 62.77 81.00 o 22 4 1 715.81 606.00 117.58 o 24 4 1 1905.34 2076.33 296.08 o -23 5 1 12.31 59.48 201.17 o -21 5 1 24.81 32.18 94.68 o -19 5 1 937.74 898.29 98.51 o -17 5 1 4450.28 4632.51 158.46 o -15 5 1 5133.84 5323.58 193.79 o -13 5 1 4512.98 4563.60 147.61 o -11 5 1 2976.15 2871.29 111.34 o -9 5 1 2047.78 2119.52 92.07 o -7 5 1 584.73 621.90 47.47 o -5 5 1 150.97 86.53 38.84 o -3 5 1 69.05 86.00 28.96 o -1 5 1 2635.04 2484.44 67.84 o 1 5 1 561.05 626.17 34.46 o 3 5 1 344.32 357.01 32.47 o 5 5 1 7.12 -28.41 28.41 o 7 5 1 32.34 35.05 35.40 o 9 5 1 1022.32 996.76 62.34 o 11 5 1 2346.31 2353.09 93.35 o 13 5 1 2160.73 2387.07 107.15 o 15 5 1 1068.08 928.38 105.17 o 17 5 1 792.40 766.59 109.72 o 19 5 1 749.28 667.43 116.82 o 21 5 1 1.72 23.33 140.00 o -22 6 1 47.41 25.00 195.68 o -20 6 1 6.08 -132.22 168.21 o -18 6 1 1.67 21.59 98.09 o -16 6 1 332.04 278.81 97.97 o -14 6 1 484.88 322.96 79.43 o -12 6 1 105.59 66.68 64.39 o -10 6 1 1568.24 1787.85 91.99 o -8 6 1 4304.15 4352.79 139.39 o -6 6 1 1786.90 1829.94 100.96 o -4 6 1 3150.60 2893.99 93.70 o -2 6 1 1280.72 1272.65 53.08 o 0 6 1 680.25 618.25 40.99 o 2 6 1 711.48 770.06 46.09 o 4 6 1 1259.28 1296.86 62.81 o 6 6 1 2445.73 2442.34 84.81 o 8 6 1 1765.69 1880.85 99.94 o 10 6 1 2619.23 2735.42 131.58 o 12 6 1 533.46 441.93 84.41 o 14 6 1 19.19 60.17 78.72 o 16 6 1 3.97 -21.43 100.46 o 18 6 1 121.99 139.67 140.19 o 20 6 1 137.31 255.60 162.21 o -19 7 1 726.28 867.30 186.21 o -17 7 1 1889.16 1985.35 211.29 o -15 7 1 3601.35 3857.75 405.38 o -13 7 1 3337.55 3673.32 248.47 o -11 7 1 129.33 113.77 117.69 o -9 7 1 283.28 292.42 96.99 o -7 7 1 100.28 21.95 79.23 o -5 7 1 1789.74 1721.10 124.27 o -3 7 1 28.36 38.87 70.56 o -1 7 1 213.85 185.99 51.17 o 1 7 1 303.79 276.66 51.18 o 3 7 1 3760.90 3582.87 116.61 o 5 7 1 3083.61 3273.34 139.97 o 7 7 1 5314.70 5205.16 188.90 o 9 7 1 673.13 618.78 90.81 o 11 7 1 508.57 449.17 92.73 o 13 7 1 1159.50 1323.85 133.32 o 15 7 1 3050.10 3203.26 237.53 o 17 7 1 1885.83 1722.83 208.50 o -14 8 1 2126.80 2391.39 261.70 o -12 8 1 1067.73 1492.76 245.31 o -10 8 1 6.19 -6.39 131.37 o -8 8 1 1690.55 1760.47 187.45 o -6 8 1 3024.93 3404.48 183.79 o -4 8 1 5201.11 5326.45 227.84 o -2 8 1 5248.13 5221.00 237.52 o 0 8 1 326.02 302.32 119.62 o 2 8 1 242.63 145.29 168.59 o 4 8 1 735.40 592.19 137.60 o 6 8 1 1229.04 1008.65 153.36 o 8 8 1 470.09 378.84 185.17 o 10 8 1 98.96 233.39 143.97 o 12 8 1 185.46 420.65 161.38 o 14 8 1 1052.44 1552.56 318.62 o -9 9 1 374.03 371.31 160.98 o -7 9 1 1915.96 2387.99 220.51 o -5 9 1 2408.97 2799.35 225.47 o -3 9 1 2275.19 2896.42 216.72 o -1 9 1 1344.58 1644.44 258.57 o 1 9 1 538.33 273.91 203.07 o 3 9 1 171.31 -178.82 178.82 o 5 9 1 466.22 641.79 215.38 o 7 9 1 238.25 188.48 197.01 o -28 0 2 474.34 379.81 190.00 o -26 0 2 2575.91 2479.25 263.50 o -24 0 2 20.88 -104.19 104.19 o -22 0 2 6350.17 5865.28 272.42 o -20 0 2 3268.33 3110.51 176.93 o -18 0 2 366.92 271.02 123.79 o -16 0 2 306.68 271.77 48.57 o -14 0 2 52.90 -10.99 34.24 o -12 0 2 66363.05 59653.99 1653.35 o -10 0 2 35585.40 30461.28 851.52 o -8 0 2 688.67 754.93 55.95 o -6 0 2 20267.25 16343.96 794.66 o -4 0 2 16918.60 15257.01 738.02 o -2 0 2 32667.10 40138.87 1349.58 o 2 0 2 154966.88 189428.70 8961.90 o 4 0 2 4053.48 4836.89 183.77 o 6 0 2 11188.77 12700.54 452.20 o 8 0 2 166.92 328.20 37.46 o 10 0 2 62380.69 68854.46 1907.91 o 12 0 2 21784.46 22424.49 642.97 o 14 0 2 1723.93 1700.59 93.16 o 16 0 2 3561.88 4077.03 160.63 o 18 0 2 6.73 42.56 83.88 o 20 0 2 6411.35 6546.72 252.05 o 22 0 2 6979.20 6990.55 348.57 o 24 0 2 866.72 431.14 210.27 o -27 1 2 493.21 263.57 312.46 o -25 1 2 116.55 84.63 76.94 o -23 1 2 3529.20 3402.09 129.87 o -21 1 2 6217.93 6235.28 179.35 o -19 1 2 2127.84 2068.30 87.77 o -17 1 2 7691.21 7292.63 186.81 o -15 1 2 6343.32 5673.86 148.46 o -13 1 2 4658.91 4341.51 116.93 o -11 1 2 20950.03 19193.03 429.13 o -9 1 2 5271.18 4544.29 114.54 o -7 1 2 6479.44 5812.14 172.97 o -5 1 2 8296.80 7102.08 367.97 o -3 1 2 144.13 127.41 14.61 o -1 1 2 63993.49 63071.04 2998.29 o 1 1 2 47320.41 51734.20 1950.07 o 3 1 2 4238.21 3841.09 108.23 o 5 1 2 13404.93 14278.91 292.12 o 7 1 2 2084.05 2315.42 66.22 o 9 1 2 50142.63 53223.90 1054.35 o 11 1 2 45659.63 46915.22 1010.41 o 13 1 2 10930.92 11178.44 225.05 o 15 1 2 2537.35 2656.99 91.18 o 17 1 2 6970.87 7097.15 190.00 o 19 1 2 110.48 59.15 76.93 o 21 1 2 5556.07 5642.82 204.19 o 23 1 2 912.05 638.85 140.74 o 25 1 2 316.07 90.25 181.47 o -28 2 2 158.48 470.54 204.39 o -26 2 2 34.66 81.27 159.88 o -24 2 2 115.70 165.74 81.18 o -22 2 2 6878.41 6941.85 221.45 o -20 2 2 1588.15 1811.91 106.61 o -18 2 2 108.06 125.37 45.28 o -16 2 2 7106.74 6820.84 163.55 o -14 2 2 3722.85 3699.41 102.72 o -12 2 2 8787.54 8717.24 194.03 o -10 2 2 7981.74 7193.43 160.87 o -8 2 2 105.66 81.76 23.37 o -6 2 2 1036.71 1005.16 41.36 o -4 2 2 3419.01 3158.64 93.66 o -2 2 2 17992.98 17381.32 348.07 o 0 2 2 13031.84 12795.32 241.06 o 2 2 2 280.56 287.78 20.53 o 4 2 2 42.07 42.46 18.19 o 6 2 2 0.97 -20.63 20.63 o 8 2 2 652.36 623.42 36.85 o 10 2 2 14809.76 15224.13 292.50 o 12 2 2 4543.04 4291.32 114.48 o 14 2 2 51.13 39.84 40.96 o 16 2 2 3593.55 3733.53 143.61 o 18 2 2 793.83 877.43 76.56 o 20 2 2 1479.08 1608.95 100.30 o 22 2 2 734.19 840.46 118.86 o 24 2 2 21.04 -44.83 126.22 o -27 3 2 33.16 -107.41 176.17 o -25 3 2 344.27 292.48 178.82 o -23 3 2 55.06 3.91 72.14 o -21 3 2 4.07 3.77 66.62 o -19 3 2 3027.01 2997.63 113.30 o -17 3 2 3094.57 3155.99 115.48 o -15 3 2 1045.52 922.58 58.81 o -13 3 2 5456.29 5001.06 128.60 o -11 3 2 13486.49 12889.56 277.31 o -9 3 2 2739.25 2546.96 75.33 o -7 3 2 991.55 967.41 42.28 o -5 3 2 10912.54 10066.75 213.50 o -3 3 2 20164.58 18418.88 323.10 o -1 3 2 4232.60 4252.35 76.35 o 1 3 2 11.83 -16.26 16.26 o 3 3 2 354.35 287.66 28.69 o 5 3 2 1595.52 1508.59 44.34 o 7 3 2 23572.41 22884.63 435.44 o 9 3 2 5723.96 5512.26 150.07 o 11 3 2 928.09 1017.42 63.42 o 13 3 2 15842.00 15992.12 380.21 o 15 3 2 11065.12 11332.13 286.53 o 17 3 2 336.81 324.35 68.07 o 19 3 2 996.98 1032.52 89.45 o 21 3 2 1981.61 2181.54 133.08 o 23 3 2 52.48 72.41 152.21 o -26 4 2 65.26 -172.76 172.76 o -24 4 2 38.97 91.12 175.03 o -22 4 2 19.79 -49.31 101.16 o -20 4 2 1088.57 1222.27 131.28 o -18 4 2 3395.79 3581.15 148.53 o -16 4 2 30.13 -19.90 54.48 o -14 4 2 3343.03 3514.61 120.25 o -12 4 2 197.90 198.01 50.68 o -10 4 2 438.44 438.39 41.69 o -8 4 2 11284.31 11090.96 266.92 o -6 4 2 45.71 23.34 26.68 o -4 4 2 18065.68 17041.33 304.17 o -2 4 2 6056.24 5781.06 108.64 o 0 4 2 2016.97 1775.13 45.90 o 2 4 2 29580.77 28744.31 475.09 o 4 4 2 6139.02 5662.37 110.49 o 6 4 2 8150.73 8421.79 165.59 o 8 4 2 257.58 204.34 40.76 o 10 4 2 3081.22 2976.15 99.55 o 12 4 2 15744.75 16069.96 383.36 o 14 4 2 6595.80 6758.55 192.09 o 16 4 2 1214.16 1251.58 86.95 o 18 4 2 157.30 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