#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:44:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181283 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/61/2236193.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_2236193_Fobs loop_ _publ_author_name 'Ye, Fei' 'Reuter, Hans' _publ_section_title ; Diaquatetrabromidotin(IV) trihydrate ; _journal_coeditor_code FJ2592 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i70 _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 104.462 _cell_angle_gamma 90.000 _cell_length_a 12.6484 _cell_length_b 10.1647 _cell_length_c 8.8683 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7110 _cod_data_source_file fj2592Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HR282_0ma in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 559.96 _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 43913.84 43299.74 556.43 o 4 0 0 96564.16 99446.73 1741.82 o 6 0 0 43685.35 44946.64 636.77 o 8 0 0 153084.36 152948.27 4082.87 o 10 0 0 1341.93 1415.38 127.74 o 12 0 0 454.71 594.75 89.81 o 14 0 0 19922.85 19321.66 456.43 o 16 0 0 10510.92 10473.44 378.05 o 3 1 0 1406.98 1517.57 29.04 o 5 1 0 7699.77 7798.60 83.73 o 7 1 0 1170.35 1187.95 33.99 o 9 1 0 14047.34 14231.89 193.80 o 11 1 0 60.87 130.76 47.26 o 13 1 0 12528.42 12315.69 258.79 o 15 1 0 257.12 352.17 76.46 o 17 1 0 5017.32 5550.42 193.96 o 0 2 0 94438.25 96077.93 701.19 o 2 2 0 13349.09 13422.73 112.48 o 4 2 0 7200.21 7126.55 65.50 o 6 2 0 87851.89 88072.02 699.56 o 8 2 0 29332.79 29562.06 274.92 o 10 2 0 1100.93 1191.88 54.47 o 12 2 0 9856.78 9990.62 201.05 o 14 2 0 31813.01 31117.03 594.56 o 16 2 0 593.29 569.58 89.38 o 1 3 0 1970.68 1988.65 22.03 o 3 3 0 6976.61 7283.98 79.30 o 5 3 0 981.47 953.25 25.85 o 7 3 0 8320.95 8517.54 102.45 o 9 3 0 2020.57 2014.77 54.54 o 11 3 0 1864.49 1875.25 75.70 o 13 3 0 5673.56 6001.88 195.35 o 15 3 0 1023.41 1064.27 101.81 o 0 4 0 5875.79 5631.46 62.51 o 2 4 0 9567.24 9644.02 71.69 o 4 4 0 37840.13 39285.03 290.49 o 6 4 0 54616.25 53896.34 534.40 o 8 4 0 2565.76 2619.82 58.96 o 10 4 0 727.94 857.65 53.91 o 12 4 0 20537.84 20800.93 420.19 o 14 4 0 26270.57 27180.38 730.25 o 16 4 0 39.78 45.50 82.01 o 1 5 0 48439.75 47279.18 271.87 o 3 5 0 38827.39 38354.94 270.59 o 5 5 0 13514.13 13403.91 133.35 o 7 5 0 43291.63 43280.63 411.21 o 9 5 0 11969.25 11647.95 196.51 o 11 5 0 7260.69 7344.20 188.30 o 13 5 0 681.88 743.22 117.75 o 15 5 0 2206.55 2428.48 247.30 o 0 6 0 139619.52 141716.34 1111.99 o 2 6 0 14933.99 15026.15 104.09 o 4 6 0 12113.55 12365.68 109.92 o 6 6 0 6973.04 7018.14 84.52 o 8 6 0 47167.76 46713.33 475.88 o 10 6 0 5747.40 5853.70 153.60 o 12 6 0 51.34 49.55 75.85 o 14 6 0 4055.94 4211.09 257.16 o 1 7 0 12520.82 12698.73 100.51 o 3 7 0 2986.36 3024.35 43.62 o 5 7 0 1974.29 1989.06 43.19 o 7 7 0 15388.35 15644.12 175.62 o 9 7 0 2082.50 2049.91 73.96 o 11 7 0 1605.42 1683.33 101.53 o 13 7 0 14865.67 15283.96 648.31 o 15 7 0 3920.21 4134.81 321.71 o 0 8 0 15286.66 15362.61 173.19 o 2 8 0 5654.00 5701.05 59.59 o 4 8 0 1429.99 1431.46 40.17 o 6 8 0 7747.45 7750.37 110.19 o 8 8 0 13575.11 13140.07 202.40 o 10 8 0 3712.32 3683.05 115.75 o 12 8 0 427.41 301.84 80.05 o 14 8 0 2125.87 2065.34 165.88 o 1 9 0 3890.02 4108.25 59.80 o 3 9 0 260.63 266.54 29.55 o 5 9 0 9053.16 9091.39 124.03 o 7 9 0 15519.44 15480.09 219.50 o 9 9 0 2196.06 2251.65 96.92 o 11 9 0 655.54 638.84 85.20 o 13 9 0 15957.09 16201.50 352.81 o 0 10 0 10397.28 10285.17 202.19 o 2 10 0 4437.10 4557.12 84.52 o 4 10 0 46191.76 45829.23 453.70 o 6 10 0 3663.90 3568.83 94.89 o 8 10 0 2704.85 2860.72 92.49 o 10 10 0 2270.30 2251.11 102.33 o 12 10 0 11644.65 12666.21 585.49 o 1 11 0 26609.94 26126.86 330.55 o 3 11 0 5206.95 5138.10 116.60 o 5 11 0 935.49 917.00 61.02 o 7 11 0 23353.03 22768.60 291.23 o 9 11 0 8097.22 8223.75 190.87 o 11 11 0 829.09 893.57 94.42 o 0 12 0 1531.22 1630.76 179.46 o 2 12 0 6041.37 6070.18 163.19 o 4 12 0 4209.79 4285.11 145.68 o 6 12 0 87.94 187.64 72.91 o 8 12 0 1484.84 1601.54 102.84 o 1 13 0 8610.79 8359.63 297.36 o 3 13 0 81.12 163.75 90.45 o 5 13 0 592.45 604.82 98.10 o 7 13 0 6170.39 6132.21 255.07 o 0 14 0 1165.21 1241.05 179.89 o 2 14 0 2964.68 2818.79 196.04 o -17 1 1 359.26 425.87 136.34 o -15 1 1 203.29 208.64 68.57 o -13 1 1 23976.08 23802.24 354.70 o -11 1 1 21641.24 21854.80 297.75 o -9 1 1 112.97 142.37 25.47 o -7 1 1 12960.23 12679.89 128.25 o -5 1 1 33488.96 33461.71 270.54 o -3 1 1 5094.47 5057.37 44.99 o -1 1 1 49593.16 49129.42 313.53 o 1 1 1 100553.36 103976.51 737.95 o 3 1 1 540.54 649.73 17.24 o 5 1 1 971.71 1068.88 29.01 o 7 1 1 87942.29 87397.59 780.80 o 9 1 1 35280.38 36065.79 434.43 o 11 1 1 6093.78 5948.39 170.44 o 13 1 1 2297.27 2333.19 139.56 o 15 1 1 33895.46 33713.43 640.16 o -16 2 1 35.34 24.90 76.75 o -14 2 1 13086.48 12893.30 304.27 o -12 2 1 1956.16 2089.84 74.25 o -10 2 1 22383.06 22566.81 264.51 o -8 2 1 1812.60 1833.64 58.85 o -6 2 1 58545.07 56549.60 503.04 o -4 2 1 15463.03 15700.08 137.99 o -2 2 1 34373.93 34605.87 220.03 o 0 2 1 456.68 515.08 12.77 o 2 2 1 75316.78 76219.13 565.57 o 4 2 1 5613.35 6063.89 70.25 o 6 2 1 21063.95 21354.69 189.92 o 8 2 1 1451.64 1411.95 52.01 o 10 2 1 11061.79 10760.71 174.70 o 12 2 1 6286.52 6224.21 221.29 o 14 2 1 260.11 273.46 86.24 o 16 2 1 2136.47 2274.30 160.52 o -17 3 1 643.55 646.36 105.15 o -15 3 1 11518.24 11652.73 537.55 o -13 3 1 46045.02 45973.18 945.44 o -11 3 1 648.45 776.00 87.47 o -9 3 1 8787.74 9008.08 125.61 o -7 3 1 122867.91 120555.81 1051.21 o -5 3 1 157620.25 154643.73 1164.01 o -3 3 1 36529.54 38452.23 265.74 o -1 3 1 17896.43 18855.20 118.88 o 1 3 1 197128.47 195885.86 1479.97 o 3 3 1 97975.35 98993.85 692.00 o 5 3 1 1016.89 1074.55 29.85 o 7 3 1 4454.39 4327.71 81.45 o 9 3 1 28503.06 28049.76 354.74 o 11 3 1 6277.10 6250.66 143.75 o 13 3 1 3903.77 3933.40 151.89 o 15 3 1 5018.05 5523.45 213.41 o -16 4 1 3268.63 3387.28 324.13 o -14 4 1 41.17 72.32 76.93 o -12 4 1 8109.85 8248.51 250.44 o -10 4 1 1329.87 1376.15 60.17 o -8 4 1 716.66 728.62 32.55 o -6 4 1 6625.97 6759.82 79.35 o -4 4 1 185.03 245.56 19.71 o -2 4 1 7.88 57.41 9.79 o 0 4 1 30191.32 30755.11 186.58 o 2 4 1 2548.39 2724.77 33.41 o 4 4 1 11722.29 11519.96 104.37 o 6 4 1 13004.78 13006.55 127.71 o 8 4 1 40450.30 39803.68 424.18 o 10 4 1 3104.94 3230.47 94.99 o 12 4 1 11352.73 11025.08 228.70 o 14 4 1 7370.14 7697.74 351.87 o 16 4 1 8181.56 8791.17 341.83 o -15 5 1 2621.53 2840.38 171.94 o -13 5 1 18123.93 19059.92 679.87 o -11 5 1 5861.50 6130.96 175.02 o -9 5 1 340.28 394.33 34.32 o -7 5 1 20992.25 21120.80 195.24 o -5 5 1 33986.64 33790.80 289.63 o -3 5 1 3561.23 3627.53 39.40 o -1 5 1 21397.06 22168.19 140.69 o 1 5 1 68019.39 68867.34 411.63 o 3 5 1 7156.21 7228.45 74.17 o 5 5 1 115.46 167.35 18.14 o 7 5 1 25074.19 24676.90 283.50 o 9 5 1 23461.11 24059.16 323.64 o 11 5 1 709.65 796.69 77.69 o 13 5 1 2841.65 2573.09 181.07 o 15 5 1 11185.48 11803.27 417.23 o -14 6 1 899.60 1129.64 127.35 o -12 6 1 9671.90 10070.88 631.62 o -10 6 1 19.00 61.12 45.12 o -8 6 1 86.41 70.54 23.82 o -6 6 1 12451.01 12537.69 175.81 o -4 6 1 6.13 62.10 14.66 o -2 6 1 64.06 81.39 12.93 o 0 6 1 42468.74 43609.49 269.94 o 2 6 1 5387.62 5449.71 56.28 o 4 6 1 20471.72 20710.03 171.86 o 6 6 1 5497.85 5389.78 81.48 o 8 6 1 43918.26 43997.13 505.63 o 10 6 1 1103.72 1144.55 82.64 o 12 6 1 8041.47 8212.77 255.17 o 14 6 1 10313.16 10477.40 469.85 o -15 7 1 71.74 -138.74 115.58 o -13 7 1 1656.84 1670.16 118.10 o -11 7 1 23205.84 23260.16 330.80 o -9 7 1 18175.35 18318.54 217.88 o -7 7 1 210.92 272.16 36.13 o -5 7 1 448.05 512.60 25.80 o -3 7 1 33169.14 33193.06 257.69 o -1 7 1 55350.30 55308.38 338.08 o 1 7 1 6477.04 6626.34 64.50 o 3 7 1 369.84 439.81 29.60 o 5 7 1 11150.72 10942.32 116.98 o 7 7 1 42829.52 41762.34 475.65 o 9 7 1 8902.43 8702.25 182.04 o 11 7 1 429.88 367.83 83.24 o 13 7 1 2200.99 1996.35 154.60 o -14 8 1 16821.55 17256.32 466.41 o -12 8 1 7651.17 7763.29 268.95 o -10 8 1 19207.84 19050.26 270.21 o -8 8 1 251.00 251.43 44.92 o -6 8 1 74584.86 72901.62 627.89 o -4 8 1 5339.51 5312.92 73.98 o -2 8 1 36644.23 36892.75 255.00 o 0 8 1 5380.00 5346.83 61.36 o 2 8 1 64345.54 64761.47 441.70 o 4 8 1 19.30 47.57 25.67 o 6 8 1 7917.14 7838.27 131.26 o 8 8 1 4356.71 4295.85 114.55 o 10 8 1 7235.60 7470.25 167.99 o 12 8 1 1040.63 1204.29 104.48 o -13 9 1 3891.45 4196.64 223.27 o -11 9 1 286.52 325.65 73.91 o -9 9 1 2804.09 2906.29 91.82 o -7 9 1 17151.61 17050.36 208.15 o -5 9 1 17303.73 16916.03 196.49 o -3 9 1 2325.87 2313.47 54.86 o -1 9 1 54.09 72.55 22.26 o 1 9 1 9191.04 9363.11 94.66 o 3 9 1 32866.83 33274.43 295.14 o 5 9 1 9964.88 9910.52 145.08 o 7 9 1 55.79 90.53 46.97 o 9 9 1 2510.22 2509.98 99.18 o 11 9 1 13123.86 13253.75 258.00 o -12 10 1 7366.38 7652.28 256.09 o -10 10 1 168.19 259.23 63.66 o -8 10 1 200.09 271.02 54.08 o -6 10 1 16140.04 15883.44 203.35 o -4 10 1 877.37 879.42 48.51 o -2 10 1 2776.72 2800.77 75.21 o 0 10 1 8623.08 8836.78 119.49 o 2 10 1 11630.29 11665.12 146.63 o 4 10 1 1080.32 1027.45 56.82 o 6 10 1 899.64 1040.24 74.14 o 8 10 1 14940.44 15020.27 244.57 o 10 10 1 159.55 151.35 65.99 o -11 11 1 240.05 243.93 79.63 o -9 11 1 3090.79 3016.36 125.79 o -7 11 1 4393.51 4667.03 116.34 o -5 11 1 4220.60 4276.97 99.89 o -3 11 1 6363.98 6470.72 135.01 o -1 11 1 2565.38 2574.49 88.89 o 1 11 1 2312.21 2093.53 69.55 o 3 11 1 11544.96 11567.52 207.74 o 5 11 1 5350.29 5239.34 142.88 o 7 11 1 128.73 35.15 55.95 o 9 11 1 1933.91 1886.66 100.81 o -8 12 1 636.98 694.50 78.99 o -6 12 1 812.63 883.09 78.56 o -4 12 1 115.45 78.92 64.10 o -2 12 1 3820.73 3873.12 120.43 o 0 12 1 14669.05 14800.59 235.11 o 2 12 1 167.06 132.62 58.33 o 4 12 1 4220.28 4269.17 147.17 o 6 12 1 6010.83 6097.79 189.08 o 8 12 1 18407.09 18200.43 307.90 o -7 13 1 1181.63 1160.70 126.57 o -5 13 1 3177.49 3115.38 161.33 o -3 13 1 19493.27 18896.88 349.58 o -1 13 1 17977.87 18065.16 325.60 o 1 13 1 2026.45 2184.54 185.07 o 3 13 1 256.99 290.62 78.60 o 5 13 1 11477.36 11894.21 278.57 o -2 14 1 828.66 832.83 108.77 o 0 14 1 1768.93 1954.12 131.37 o 2 14 1 10159.67 10158.42 324.11 o -16 0 2 4780.22 4513.41 285.31 o -14 0 2 1670.98 1672.04 169.93 o -12 0 2 106827.67 105917.82 1612.18 o -10 0 2 14367.87 14574.83 266.23 o -8 0 2 34697.73 35359.45 382.35 o -6 0 2 41556.91 43865.31 480.50 o -4 0 2 313556.81 315356.28 4343.62 o -2 0 2 25434.11 25286.21 200.80 o 0 0 2 436.04 466.55 21.41 o 2 0 2 48153.42 48171.65 670.51 o 4 0 2 37044.27 35896.39 436.65 o 6 0 2 14705.80 14895.54 226.34 o 8 0 2 32166.32 32294.23 449.61 o 10 0 2 7614.92 7566.07 326.38 o 12 0 2 146.16 213.01 124.47 o 14 0 2 16825.82 16276.26 826.40 o 16 0 2 16350.87 15845.08 762.48 o -17 1 2 2037.96 1763.84 224.56 o -15 1 2 2751.26 2991.87 133.71 o -13 1 2 955.83 1075.74 69.44 o -11 1 2 8456.84 8320.36 148.26 o -9 1 2 22.54 59.03 20.31 o -7 1 2 19252.56 19671.18 174.18 o -5 1 2 1012.36 1149.90 21.50 o -3 1 2 33716.17 34290.30 240.50 o -1 1 2 131.54 231.90 9.32 o 1 1 2 51815.66 52419.98 437.60 o 3 1 2 48.84 85.01 14.10 o 5 1 2 45561.46 46149.98 410.37 o 7 1 2 559.38 588.52 31.14 o 9 1 2 25796.08 26013.18 299.28 o 11 1 2 1772.70 1725.01 126.18 o 13 1 2 7373.82 7449.71 251.82 o 15 1 2 734.52 1018.30 133.48 o -16 2 2 758.29 802.95 103.43 o -14 2 2 1293.13 1129.34 83.91 o -12 2 2 29709.02 29655.16 452.72 o -10 2 2 11986.05 12222.09 154.78 o -8 2 2 1458.56 1533.59 32.23 o -6 2 2 62519.32 61831.23 583.88 o -4 2 2 55908.51 56700.60 457.18 o -2 2 2 3803.28 3975.69 41.36 o 0 2 2 26392.34 25854.21 174.17 o 2 2 2 206624.80 208492.39 1568.80 o 4 2 2 16002.52 16158.36 168.85 o 6 2 2 4027.76 3885.39 71.83 o 8 2 2 37299.94 37380.03 381.80 o 10 2 2 43393.88 42724.71 522.72 o 12 2 2 109.74 105.47 84.60 o 14 2 2 587.90 654.47 117.10 o 16 2 2 16552.73 17863.81 531.86 o -17 3 2 363.32 427.28 119.92 o -15 3 2 329.29 339.47 65.58 o -13 3 2 553.13 554.85 57.51 o -11 3 2 893.96 996.28 47.54 o -9 3 2 1488.13 1566.99 38.97 o -7 3 2 805.86 840.84 32.93 o -5 3 2 9491.90 9534.01 104.48 o -3 3 2 8010.23 8163.48 76.11 o -1 3 2 10662.54 10890.97 82.13 o 1 3 2 24733.33 24163.95 168.80 o 3 3 2 7597.85 7404.55 81.40 o 5 3 2 16878.67 16989.97 176.30 o 7 3 2 409.76 374.16 33.31 o 9 3 2 14955.47 14656.08 222.38 o 11 3 2 19.45 17.22 55.51 o 13 3 2 4046.55 4162.19 165.49 o 15 3 2 779.38 889.17 126.27 o -16 4 2 4991.27 5214.57 361.20 o -14 4 2 1628.15 1786.16 121.56 o -12 4 2 7370.58 7764.28 224.54 o -10 4 2 6640.58 6649.21 122.59 o -8 4 2 11157.99 11268.47 135.75 o -6 4 2 47802.70 47032.88 409.12 o -4 4 2 14027.80 14116.25 122.61 o -2 4 2 2966.78 3252.71 34.77 o 0 4 2 31307.15 31378.98 212.71 o 2 4 2 145358.83 143165.00 1030.42 o 4 4 2 4454.62 4714.77 62.10 o 6 4 2 8205.40 8223.69 110.33 o 8 4 2 31492.85 31186.75 375.29 o 10 4 2 49977.92 49523.93 645.69 o 12 4 2 68.16 139.66 66.78 o 14 4 2 251.36 90.34 97.07 o -15 5 2 15373.54 14319.94 644.00 o -13 5 2 9574.87 10035.23 270.41 o -11 5 2 45932.50 45453.70 871.80 o -9 5 2 9763.58 9594.08 130.74 o -7 5 2 34320.90 34127.67 287.43 o -5 5 2 31231.13 30668.41 269.33 o -3 5 2 39346.56 38250.80 276.16 o -1 5 2 19130.46 19579.88 135.21 o 1 5 2 8759.37 9089.31 84.57 o 3 5 2 17667.72 17940.62 160.18 o 5 5 2 8749.98 8734.48 102.61 o 7 5 2 103.04 176.63 36.32 o 9 5 2 228.45 233.04 48.10 o 11 5 2 1508.55 1710.40 117.57 o 13 5 2 936.58 935.38 97.50 o 15 5 2 7998.83 7862.79 332.31 o -16 6 2 452.05 798.00 212.39 o -14 6 2 2548.38 2788.61 339.69 o -12 6 2 34174.32 33774.30 590.82 o -10 6 2 6650.15 6536.90 120.65 o -8 6 2 5388.00 5585.87 108.31 o -6 6 2 7487.35 7322.11 93.85 o -4 6 2 77773.93 76153.58 562.70 o -2 6 2 22637.55 22467.78 181.54 o 0 6 2 209.43 255.31 18.27 o 2 6 2 2314.35 2295.05 38.17 o 4 6 2 18877.05 19323.87 168.73 o 6 6 2 18552.63 18765.82 216.44 o 8 6 2 7188.24 7206.68 155.22 o 10 6 2 948.79 1019.43 75.40 o 12 6 2 2201.58 2494.38 140.75 o 14 6 2 10059.42 10913.78 301.34 o -15 7 2 654.93 786.25 146.06 o -13 7 2 1790.22 2046.76 165.59 o -11 7 2 4652.67 4612.08 143.83 o -9 7 2 2704.69 2748.62 70.33 o -7 7 2 668.67 763.08 49.42 o -5 7 2 30902.28 30526.80 260.45 o -3 7 2 27.28 98.15 19.41 o -1 7 2 8583.70 8430.14 71.46 o 1 7 2 24108.67 23880.38 184.82 o 3 7 2 16849.08 16852.81 143.98 o 5 7 2 16352.40 15877.49 176.28 o 7 7 2 263.87 212.82 51.26 o 9 7 2 30228.21 29407.50 404.90 o 11 7 2 1655.68 1696.54 108.38 o 13 7 2 4165.09 4382.19 193.85 o -14 8 2 2712.74 2467.53 178.70 o -12 8 2 6698.14 6950.65 253.79 o -10 8 2 5111.77 5160.38 116.90 o -8 8 2 2995.56 2859.26 76.57 o -6 8 2 4896.87 4694.34 100.06 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