#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208806.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_2208806_Fobs loop_ _publ_author_name 'Puls, Angela' 'N\"ather, Christian' 'Bensch, Wolfgang' _publ_section_title ; Poly[propane-1,2-diammonium \m-disulfido-deca-\m-sulfido-disulfidooctaantimonate(III)] ; _journal_coeditor_code BT2052 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1045 _journal_page_last m1047 _journal_volume 62 _journal_year 2006 _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 97.558 _cell_angle_gamma 90.000 _cell_length_a 7.1404 _cell_length_b 25.5217 _cell_length_c 7.9316 _exptl_crystal_F_000 1352.00 _reflns_d_resolution_high 0.8399 _[local]_cod_data_source_file bt2052Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Sb8S14-(1,3-propan-diammonium) in P2(1)/n (AP886B)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 562.71 _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 228839.03 224008.55 648.92 o 4 0 0 13445.64 13576.67 283.01 o 6 0 0 7427.61 6784.00 230.33 o 8 0 0 12298.65 11984.78 250.84 o 1 1 0 14119.12 11761.62 59.38 o 2 1 0 7945.01 7969.99 67.10 o 3 1 0 2764.59 2875.66 38.37 o 4 1 0 8165.90 7946.84 96.17 o 5 1 0 4516.65 4574.59 76.20 o 6 1 0 689.86 619.98 53.41 o 7 1 0 8759.93 8000.58 175.59 o 8 1 0 11899.80 11327.42 159.82 o 1 2 0 895.59 959.23 16.45 o 2 2 0 16657.50 15697.25 87.01 o 3 2 0 124.32 174.33 19.30 o 4 2 0 3100.66 3085.49 49.00 o 5 2 0 34.27 -3.16 61.04 o 6 2 0 128.09 111.81 47.39 o 7 2 0 1023.15 1028.53 39.14 o 8 2 0 3418.23 3052.58 50.27 o 1 3 0 69.23 155.40 10.51 o 2 3 0 12568.97 12522.65 95.24 o 3 3 0 2219.05 2307.52 35.80 o 4 3 0 66500.66 64990.38 266.65 o 5 3 0 30818.13 29429.99 194.11 o 6 3 0 18938.53 18258.74 175.45 o 7 3 0 11050.17 10716.49 156.06 o 8 3 0 1876.76 1786.29 49.46 o 0 4 0 13349.96 14849.10 545.16 o 1 4 0 12153.97 11885.38 105.57 o 2 4 0 999.56 1016.32 20.01 o 3 4 0 73017.18 71347.73 247.95 o 4 4 0 869.26 963.41 19.54 o 5 4 0 10882.50 10112.75 121.91 o 6 4 0 1716.09 1708.56 41.94 o 7 4 0 368.07 336.00 39.41 o 8 4 0 564.01 758.06 49.57 o 1 5 0 40203.18 39894.27 531.12 o 2 5 0 6736.97 6546.60 67.37 o 3 5 0 26850.55 26224.19 232.27 o 4 5 0 37800.43 36448.34 222.05 o 5 5 0 25435.17 25398.25 340.54 o 6 5 0 13468.41 12660.65 274.11 o 7 5 0 197.89 179.28 39.52 o 8 5 0 13300.22 12597.22 194.54 o 0 6 0 5972.12 5475.21 366.61 o 1 6 0 954.64 1067.20 47.49 o 2 6 0 150.58 589.39 144.50 o 3 6 0 61078.95 60803.20 318.68 o 4 6 0 117.96 145.04 31.92 o 5 6 0 9622.45 9168.12 118.50 o 6 6 0 147.44 199.30 39.54 o 7 6 0 1432.55 1321.18 56.89 o 8 6 0 663.46 709.62 49.95 o 1 7 0 3433.90 3975.91 86.41 o 2 7 0 10923.02 10686.74 150.68 o 3 7 0 210.17 309.19 60.73 o 4 7 0 3215.99 3104.43 50.20 o 5 7 0 2593.92 2664.90 49.82 o 6 7 0 251.39 261.39 39.75 o 7 7 0 991.83 982.33 41.73 o 8 7 0 11668.19 11745.46 282.62 o 0 8 0 281.13 39.55 83.65 o 1 8 0 24863.82 25508.39 1100.73 o 2 8 0 567.51 472.48 25.69 o 3 8 0 75065.15 75317.78 400.67 o 4 8 0 3189.94 3011.52 48.14 o 5 8 0 19584.85 19120.51 244.47 o 6 8 0 2366.66 2276.86 40.08 o 7 8 0 4512.51 3938.01 63.90 o 8 8 0 2893.29 2983.09 50.42 o 1 9 0 34253.57 35508.32 1919.73 o 2 9 0 462.80 422.73 23.62 o 3 9 0 7777.37 8142.25 280.80 o 4 9 0 6824.77 6571.94 180.63 o 5 9 0 32719.17 31499.57 839.86 o 6 9 0 10501.51 9841.46 294.96 o 7 9 0 510.84 555.73 57.15 o 8 9 0 7949.59 7864.95 221.53 o 0 10 0 7980.49 8407.28 183.40 o 1 10 0 11620.82 11063.06 875.47 o 2 10 0 84.18 144.77 48.80 o 3 10 0 77251.77 76579.50 1020.99 o 4 10 0 1009.79 999.47 31.62 o 5 10 0 18018.01 17395.30 200.02 o 6 10 0 743.76 684.37 40.85 o 7 10 0 9883.26 9832.66 149.22 o 1 11 0 10.56 -53.90 53.90 o 2 11 0 19461.71 20106.67 640.24 o 3 11 0 2674.39 2800.99 92.44 o 4 11 0 26121.00 26209.75 468.07 o 5 11 0 22037.63 21549.21 469.06 o 6 11 0 6530.25 6712.38 100.96 o 7 11 0 6219.69 5973.77 243.07 o 0 12 0 92351.76 105362.18 1813.83 o 1 12 0 7128.04 6583.52 659.70 o 2 12 0 39398.01 39650.33 1826.56 o 3 12 0 4295.42 4386.11 151.40 o 4 12 0 638.75 775.19 51.68 o 5 12 0 352.14 445.65 47.28 o 6 12 0 351.92 408.74 41.91 o 7 12 0 203.15 247.69 69.55 o 1 13 0 40316.93 38944.42 3864.99 o 2 13 0 19320.41 18014.97 1076.70 o 3 13 0 10505.14 10592.30 384.87 o 4 13 0 7689.70 7638.92 149.33 o 5 13 0 7706.03 7500.05 160.85 o 6 13 0 71.54 61.21 78.58 o 7 13 0 8076.01 7998.20 216.13 o 0 14 0 301223.91 320923.31 16642.25 o 1 14 0 5317.64 4599.91 474.40 o 2 14 0 83763.68 79849.09 4598.14 o 3 14 0 2140.27 2191.08 42.92 o 4 14 0 5510.67 5757.54 80.72 o 5 14 0 1484.01 1468.97 54.91 o 6 14 0 4903.97 4892.14 87.06 o 7 14 0 293.92 279.74 53.43 o 1 15 0 184.04 239.60 55.95 o 2 15 0 166.75 103.89 50.81 o 3 15 0 2593.46 2565.03 98.57 o 4 15 0 116.10 214.72 45.14 o 5 15 0 3759.93 3777.75 70.35 o 6 15 0 9.40 32.10 82.03 o 7 15 0 1456.41 1621.58 54.17 o 0 16 0 38680.76 45373.70 3019.05 o 1 16 0 44.25 -5.87 65.40 o 2 16 0 6756.61 6954.86 536.03 o 3 16 0 30.33 299.14 109.30 o 4 16 0 2946.84 2973.62 112.25 o 5 16 0 508.24 441.77 52.73 o 6 16 0 1267.50 1275.61 73.86 o 7 16 0 2609.43 2370.80 71.39 o 1 17 0 53.67 103.42 79.51 o 2 17 0 10393.98 9746.82 864.63 o 3 17 0 7589.18 7136.38 385.48 o 4 17 0 15457.98 15282.78 740.51 o 5 17 0 17723.01 16698.08 402.46 o 6 17 0 9617.13 9044.11 153.45 o 0 18 0 9791.19 12300.42 632.90 o 1 18 0 2608.14 2583.29 203.10 o 2 18 0 519.38 568.79 71.63 o 3 18 0 6235.31 5460.26 397.95 o 4 18 0 1464.22 1385.29 67.68 o 5 18 0 709.35 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982.43 109.32 o 1 24 0 1900.09 1957.13 113.63 o 2 24 0 1639.83 1583.48 127.30 o 3 24 0 26352.27 25068.52 2675.80 o 4 24 0 1553.44 1769.26 237.52 o 5 24 0 11896.48 12784.59 217.09 o 1 25 0 641.10 716.92 76.43 o 2 25 0 6882.98 7229.31 397.72 o 3 25 0 6.87 -94.33 264.13 o 4 25 0 1093.25 941.22 96.35 o 0 26 0 7960.54 11084.39 287.68 o 1 26 0 1187.60 1305.38 75.01 o 2 26 0 7572.40 8067.81 395.20 o 3 26 0 8658.24 8184.17 929.03 o 4 26 0 274.85 251.98 134.67 o 1 27 0 12207.58 14602.58 294.99 o 2 27 0 4320.08 4954.82 111.08 o 3 27 0 1779.32 1619.68 214.50 o 0 28 0 14164.55 18729.55 552.35 o 1 28 0 5.11 115.08 126.51 o 2 28 0 8425.37 9357.93 266.11 o 3 28 0 2326.39 2265.02 316.81 o 1 29 0 4950.73 5563.25 141.67 o 2 29 0 17.56 77.50 145.72 o 0 30 0 9153.07 12359.91 315.01 o 1 30 0 5.48 72.60 67.23 o -7 0 1 24415.70 23443.22 458.85 o -5 0 1 5370.70 5241.21 139.53 o -3 0 1 608.78 677.13 40.99 o -1 0 1 19223.54 19844.68 212.17 o 1 0 1 20002.01 24560.87 184.48 o 3 0 1 11002.96 10099.44 168.65 o 5 0 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