#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236513.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_2236513_Fobs loop_ _publ_author_name 'Smith, Graham' _publ_section_title ; Poly[\m~3~-aqua-aqua(\m~3~-3,5-dinitrobenzoato-\kO^1^:O^3^:O^5^)caesium] ; _journal_coeditor_code NG5289 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1241 _journal_page_last m1242 _journal_volume 68 _journal_year 2012 _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 107.782 _cell_angle_gamma 90.000 _cell_length_a 15.1249 _cell_length_b 4.6223 _cell_length_c 17.1024 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7357 _[local]_cod_data_source_file ng5289Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs12gs4 DNBACS' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.17 _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 4 0 0 27962.32 27072.34 585.65 o 6 0 0 310.71 380.87 37.88 o 8 0 0 15337.12 14819.76 386.20 o 10 0 0 171.51 198.47 40.04 o 12 0 0 11105.95 10807.88 345.65 o 14 0 0 1914.68 2084.57 138.76 o 16 0 0 2687.84 2688.62 173.46 o 18 0 0 2630.96 2617.93 184.24 o 1 1 0 6218.59 6115.30 56.94 o 2 1 0 33016.65 31124.67 325.71 o 3 1 0 28051.96 27752.08 243.29 o 4 1 0 3543.68 3609.35 64.77 o 5 1 0 11.04 17.59 6.96 o 6 1 0 16006.70 16343.64 276.71 o 7 1 0 1639.45 1440.16 48.17 o 8 1 0 2.46 25.68 12.33 o 9 1 0 1405.91 1335.54 60.37 o 10 1 0 5763.11 5694.42 148.42 o 11 1 0 4949.28 4947.77 141.37 o 12 1 0 963.23 934.45 59.10 o 13 1 0 483.15 483.43 43.87 o 14 1 0 4079.42 4072.29 199.20 o 15 1 0 3424.18 3618.86 119.16 o 16 1 0 241.67 223.16 31.65 o 17 1 0 12.50 39.80 19.55 o 18 1 0 520.80 530.41 84.95 o 0 2 0 1074.10 1094.30 26.16 o 1 2 0 12370.71 11989.06 102.19 o 2 2 0 19.01 15.62 4.01 o 3 2 0 6444.22 6301.36 81.71 o 4 2 0 2.00 14.57 5.68 o 5 2 0 11940.33 11879.66 151.99 o 6 2 0 342.52 364.98 22.87 o 7 2 0 431.53 479.11 31.21 o 8 2 0 104.58 90.69 29.86 o 9 2 0 6313.16 6372.55 178.36 o 10 2 0 16.69 26.04 10.60 o 11 2 0 2008.49 2010.74 74.57 o 12 2 0 943.20 949.13 58.63 o 13 2 0 4368.86 3983.61 156.61 o 14 2 0 0.26 -5.51 20.82 o 15 2 0 1.93 24.81 38.31 o 16 2 0 0.57 -0.94 27.59 o 17 2 0 2700.67 2877.93 203.16 o 1 3 0 302.08 292.34 9.84 o 2 3 0 13442.25 13331.32 142.20 o 3 3 0 5345.08 5498.01 80.38 o 4 3 0 391.95 419.90 19.04 o 5 3 0 1277.65 1370.19 37.09 o 6 3 0 8813.04 8697.53 136.23 o 7 3 0 2222.39 2251.33 60.40 o 8 3 0 208.84 254.34 23.32 o 9 3 0 428.67 422.92 38.52 o 10 3 0 3307.51 3285.34 181.63 o 11 3 0 1379.76 1429.60 88.86 o 12 3 0 525.30 532.00 56.97 o 13 3 0 209.79 244.24 41.46 o 14 3 0 2577.37 2450.11 178.23 o 15 3 0 620.97 585.30 64.84 o 0 4 0 14407.26 14205.10 230.72 o 1 4 0 235.15 249.40 18.34 o 2 4 0 4.49 -0.60 7.65 o 3 4 0 53.47 67.09 11.47 o 4 4 0 8171.96 8362.23 164.53 o 5 4 0 187.65 200.16 22.45 o 6 4 0 145.84 130.71 26.78 o 7 4 0 374.72 440.39 47.26 o 8 4 0 5196.11 5193.17 173.13 o 9 4 0 6.07 21.42 20.36 o 10 4 0 14.44 -21.15 21.15 o 11 4 0 194.28 197.19 56.94 o 12 4 0 1715.05 1849.19 178.52 o 13 4 0 58.29 26.06 36.77 o 1 5 0 858.82 1010.09 58.04 o 2 5 0 857.37 903.55 83.50 o 3 5 0 1788.07 1941.91 99.44 o 4 5 0 185.70 189.84 33.56 o 5 5 0 419.63 439.72 69.39 o 6 5 0 954.15 965.43 58.46 o 7 5 0 1357.50 1339.49 92.54 o 8 5 0 2.84 -7.36 25.10 o 9 5 0 262.06 294.38 78.39 o 10 5 0 510.79 378.11 68.87 o 11 5 0 1007.47 1075.44 119.20 o -19 0 1 1854.50 1708.23 150.74 o -17 0 1 107.03 105.09 40.02 o -15 0 1 4634.46 4796.97 225.70 o -13 0 1 148.69 217.39 44.05 o -11 0 1 7130.85 7594.77 259.18 o -9 0 1 246.25 211.26 35.49 o -7 0 1 29217.53 28898.49 654.88 o -5 0 1 6826.60 7278.62 196.47 o -3 0 1 5319.20 5449.98 136.49 o 3 0 1 12436.05 12764.72 293.95 o 5 0 1 9854.66 9929.18 258.34 o 7 0 1 12322.43 12059.07 322.43 o 9 0 1 3299.50 3181.00 142.48 o 11 0 1 5783.10 5587.47 219.70 o 13 0 1 314.58 450.87 62.82 o 15 0 1 3791.90 3953.59 209.53 o 17 0 1 615.84 605.58 86.51 o -18 1 1 742.67 853.71 79.60 o -17 1 1 841.52 788.23 56.40 o -16 1 1 1590.41 1629.10 78.46 o -15 1 1 21.54 51.95 16.56 o -14 1 1 1540.04 1502.62 80.83 o -13 1 1 1382.48 1324.10 72.78 o -12 1 1 2308.94 2492.22 97.36 o -11 1 1 527.12 481.36 39.82 o -10 1 1 4439.25 4471.46 125.14 o -9 1 1 5604.46 5746.05 140.29 o -8 1 1 8783.62 8616.22 176.25 o -7 1 1 462.95 487.11 30.48 o -6 1 1 5733.32 6070.04 88.97 o -5 1 1 16739.65 16514.94 159.66 o -4 1 1 21093.67 20973.46 177.21 o -3 1 1 452.03 508.74 18.12 o -2 1 1 9843.06 9610.00 163.02 o -1 1 1 4696.97 4765.78 64.40 o 0 1 1 3502.39 3704.96 41.68 o 1 1 1 236.61 229.59 6.97 o 2 1 1 837.45 872.38 16.01 o 3 1 1 3726.32 3687.88 45.46 o 4 1 1 19494.25 19712.22 199.93 o 5 1 1 2238.48 2178.01 46.56 o 6 1 1 133.97 150.50 15.69 o 7 1 1 495.39 452.11 27.41 o 8 1 1 13475.16 14077.18 295.52 o 9 1 1 4336.54 4508.61 125.03 o 10 1 1 108.73 146.68 23.06 o 11 1 1 113.83 163.81 25.26 o 12 1 1 2677.54 2785.49 168.97 o 13 1 1 3610.63 3645.92 130.76 o 14 1 1 8.21 5.66 14.70 o 15 1 1 363.66 359.82 37.12 o 16 1 1 1786.31 1773.93 85.46 o 17 1 1 837.87 943.18 81.54 o -17 2 1 8.79 45.54 26.13 o -16 2 1 2152.39 2096.32 121.70 o -15 2 1 13.85 -0.28 17.69 o -14 2 1 2111.58 2009.52 116.33 o -13 2 1 24.83 57.74 22.58 o -12 2 1 3877.23 3797.27 133.88 o -11 2 1 347.87 318.41 27.37 o -10 2 1 5882.75 5913.70 127.48 o -9 2 1 39.31 55.87 12.42 o -8 2 1 4208.46 4228.63 98.23 o -7 2 1 551.35 582.12 22.79 o -6 2 1 9189.36 9005.73 115.00 o -5 2 1 316.35 310.13 14.53 o -4 2 1 3977.80 4117.65 59.74 o -3 2 1 2203.88 2155.12 39.37 o -2 2 1 34445.05 32846.19 313.83 o -1 2 1 641.11 630.83 14.85 o 0 2 1 2774.69 2782.53 34.55 o 1 2 1 6.73 21.24 3.82 o 2 2 1 20846.65 19983.46 226.52 o 3 2 1 608.07 657.07 21.76 o 4 2 1 7929.53 8309.11 97.72 o 5 2 1 1049.47 1094.50 34.39 o 6 2 1 17336.24 17037.17 254.76 o 7 2 1 233.76 212.86 28.34 o 8 2 1 149.82 111.84 26.61 o 9 2 1 341.80 374.55 40.30 o 10 2 1 6705.35 6284.45 184.42 o 11 2 1 16.86 37.42 24.24 o 12 2 1 1.47 9.90 11.65 o 13 2 1 18.97 31.20 14.70 o 14 2 1 1840.51 1801.60 107.75 o 15 2 1 471.45 432.87 56.12 o 16 2 1 419.54 337.96 51.18 o -15 3 1 19.02 9.98 16.92 o -14 3 1 648.46 660.02 66.85 o -13 3 1 3094.34 2788.05 134.09 o -12 3 1 1166.39 1127.44 80.81 o -11 3 1 340.23 346.53 44.20 o -10 3 1 1926.26 2016.58 139.52 o -9 3 1 5979.09 6391.46 663.19 o -8 3 1 2878.36 2838.42 64.35 o -7 3 1 50.51 72.08 10.61 o -6 3 1 1109.52 1097.53 34.42 o -5 3 1 10034.67 9802.54 127.94 o -4 3 1 1008.86 945.72 19.77 o -3 3 1 110.21 103.06 7.93 o -2 3 1 342.17 345.76 13.06 o -1 3 1 4801.37 4727.46 56.16 o 0 3 1 1731.64 1666.29 27.35 o 1 3 1 4669.08 4661.33 54.61 o 2 3 1 882.44 914.80 24.83 o 3 3 1 4648.00 4699.82 72.13 o 4 3 1 4329.71 4273.21 95.16 o 5 3 1 2075.48 2075.25 52.83 o 6 3 1 132.17 172.00 15.94 o 7 3 1 2792.42 2883.32 80.31 o 8 3 1 2787.62 2676.21 134.86 o 9 3 1 3931.66 3847.57 125.36 o 10 3 1 275.56 240.95 26.83 o 11 3 1 650.22 617.21 44.71 o 12 3 1 616.73 594.87 61.32 o 13 3 1 3007.43 2848.28 352.98 o 14 3 1 107.51 125.18 36.82 o 15 3 1 432.67 507.60 90.99 o -13 4 1 22.85 12.01 19.57 o -12 4 1 0.76 18.16 36.11 o -11 4 1 4363.80 4158.51 165.89 o -10 4 1 266.33 235.86 36.92 o -9 4 1 28.93 12.61 15.76 o -8 4 1 320.12 344.83 50.19 o -7 4 1 4356.47 4205.33 180.49 o -6 4 1 313.97 271.14 23.12 o -5 4 1 1007.04 1012.97 42.24 o -4 4 1 289.98 270.06 21.44 o -3 4 1 3733.08 3746.78 73.99 o -2 4 1 1137.20 1070.31 38.61 o -1 4 1 914.10 895.66 34.70 o 0 4 1 265.29 244.13 15.63 o 1 4 1 6797.75 6736.36 96.46 o 2 4 1 621.79 624.12 31.14 o 3 4 1 1034.26 1087.22 42.22 o 4 4 1 136.28 99.09 25.58 o 5 4 1 3326.10 3418.39 242.78 o 6 4 1 275.25 300.62 36.96 o 7 4 1 4144.96 4033.39 176.14 o 8 4 1 51.90 65.02 22.91 o 9 4 1 610.26 570.00 56.07 o 10 4 1 1434.69 1471.04 93.44 o 11 4 1 2055.30 1872.65 109.39 o 12 4 1 4.40 35.68 24.68 o 13 4 1 436.11 452.47 78.30 o -11 5 1 8.35 -18.06 29.57 o -10 5 1 655.18 763.78 99.96 o -9 5 1 486.45 437.98 105.61 o -8 5 1 2646.06 2517.39 125.30 o -7 5 1 338.68 360.36 48.74 o -6 5 1 683.81 733.03 50.15 o -5 5 1 715.82 674.72 59.92 o -4 5 1 3467.45 3647.66 212.70 o -3 5 1 208.33 173.76 29.84 o -2 5 1 981.07 999.45 67.80 o -1 5 1 1059.34 1024.40 48.49 o 0 5 1 3327.18 3559.06 113.59 o 1 5 1 193.77 154.23 24.96 o 2 5 1 1150.12 1094.57 73.90 o 3 5 1 311.30 320.41 51.31 o 4 5 1 4038.58 4232.83 361.43 o 5 5 1 528.15 459.66 50.81 o 6 5 1 61.21 84.55 24.70 o 7 5 1 66.37 53.38 18.50 o 8 5 1 1554.18 1734.31 102.68 o 9 5 1 347.06 275.48 56.74 o 10 5 1 162.98 225.98 57.69 o 5 6 1 165.46 169.20 47.09 o -20 0 2 132.64 108.96 44.78 o -18 0 2 2400.44 2439.82 172.22 o -16 0 2 131.93 143.69 44.26 o -14 0 2 6360.86 6551.47 260.80 o -12 0 2 1851.35 1965.57 119.56 o -10 0 2 9849.34 10044.10 302.85 o -8 0 2 739.38 681.32 55.77 o -6 0 2 23531.76 22896.30 373.37 o -4 0 2 48119.95 44530.30 660.93 o -2 0 2 14259.92 13672.41 304.35 o 2 0 2 1922.46 2095.71 72.58 o 4 0 2 22825.49 22535.03 507.59 o 6 0 2 11378.88 11517.72 307.63 o 8 0 2 19128.96 18764.21 478.17 o 10 0 2 2156.52 2297.19 127.26 o 12 0 2 10514.37 10889.84 357.63 o 14 0 2 114.87 145.69 42.97 o 16 0 2 2664.23 2918.89 186.59 o 18 0 2 171.49 275.76 66.92 o -18 1 2 186.04 185.99 40.41 o -17 1 2 376.17 469.21 56.22 o -16 1 2 1798.36 1724.52 80.31 o -15 1 2 3153.62 3070.36 105.01 o -14 1 2 14.80 8.89 14.42 o -13 1 2 686.56 703.06 51.51 o -12 1 2 4155.86 4293.20 131.23 o -11 1 2 3847.40 3820.70 117.18 o -10 1 2 3051.03 3153.18 137.77 o -9 1 2 446.35 415.52 28.01 o -8 1 2 5294.91 5254.44 93.81 o -7 1 2 24166.27 24423.09 417.51 o -6 1 2 3614.04 3522.68 51.69 o -5 1 2 821.67 876.81 20.45 o -4 1 2 14088.23 14195.01 136.72 o -3 1 2 23212.20 22481.11 339.11 o -2 1 2 5574.69 5444.33 71.51 o -1 1 2 7106.31 7315.76 71.67 o 0 1 2 1556.94 1529.79 23.38 o 1 1 2 16324.76 16460.70 212.41 o 2 1 2 10955.81 11347.93 158.52 o 3 1 2 510.03 506.47 16.66 o 4 1 2 2529.83 2614.86 75.60 o 5 1 2 6338.57 6095.09 109.05 o 6 1 2 7736.28 7579.31 182.11 o 7 1 2 930.39 897.77 39.90 o 8 1 2 186.82 192.95 23.89 o 9 1 2 6401.07 6537.33 162.34 o 10 1 2 7568.77 7665.49 187.13 o 11 1 2 9526.09 9359.12 392.05 o 12 1 2 1189.32 1263.17 93.18 o 13 1 2 3372.22 3493.79 129.86 o 14 1 2 2666.68 2768.85 119.11 o 15 1 2 848.84 946.35 72.44 o 16 1 2 14.79 -11.04 19.99 o 17 1 2 747.79 631.84 53.25 o -17 2 2 2551.49 2434.99 135.28 o -16 2 2 76.50 83.14 42.70 o -15 2 2 553.03 532.59 57.74 o -14 2 2 57.37 70.69 31.21 o -13 2 2 8389.31 7863.33 592.60 o -12 2 2 548.00 506.19 50.94 o -11 2 2 4652.45 4548.45 110.49 o -10 2 2 10.69 21.97 9.61 o -9 2 2 12553.90 12310.51 177.86 o -8 2 2 81.68 75.39 9.93 o -7 2 2 121.81 133.23 10.90 o -6 2 2 244.47 231.86 18.53 o -5 2 2 8073.78 7791.37 114.29 o -4 2 2 723.77 719.91 22.56 o -3 2 2 1524.28 1583.50 28.46 o -2 2 2 82.52 94.91 7.28 o -1 2 2 35974.38 34201.98 400.70 o 0 2 2 230.27 255.38 10.80 o 1 2 2 2519.83 2443.27 34.81 o 2 2 2 25.48 26.03 4.98 o 3 2 2 13100.66 12988.42 161.78 o 4 2 2 383.78 436.78 16.95 o 5 2 2 5170.10 5181.95 84.74 o 6 2 2 1235.97 1249.07 79.82 o 7 2 2 17937.13 17661.12 342.05 o 8 2 2 443.82 413.12 40.40 o 9 2 2 1677.00 1552.23 81.05 o 10 2 2 91.18 143.48 28.80 o 11 2 2 5967.74 5704.69 182.72 o 12 2 2 20.74 28.36 21.38 o 13 2 2 3403.26 3280.10 142.88 o 14 2 2 0.22 21.83 23.74 o 15 2 2 1777.49 1700.59 108.93 o 16 2 2 0.34 -5.30 21.04 o -16 3 2 1192.82 984.14 127.07 o -15 3 2 918.18 868.51 85.46 o -14 3 2 32.39 58.70 24.03 o -13 3 2 301.54 337.01 47.13 o -12 3 2 2605.99 2580.50 124.28 o -11 3 2 1604.32 1594.31 129.10 o -10 3 2 625.20 604.11 68.82 o -9 3 2 63.21 87.56 17.07 o -8 3 2 3444.74 3389.85 114.60 o -7 3 2 6084.47 6186.67 99.14 o -6 3 2 4450.98 4508.17 89.76 o -5 3 2 196.39 209.47 11.81 o -4 3 2 3174.05 3104.72 63.56 o -3 3 2 3410.01 3168.85 65.24 o -2 3 2 3375.85 3384.90 58.98 o -1 3 2 65.35 55.43 8.11 o 0 3 2 3341.55 3317.48 51.96 o 1 3 2 7873.27 7797.28 118.33 o 2 3 2 5473.74 5335.98 71.26 o 3 3 2 965.65 980.72 32.69 o 4 3 2 1249.74 1231.25 38.11 o 5 3 2 1195.06 1181.72 38.90 o 6 3 2 3735.08 3577.41 76.38 o 7 3 2 370.62 296.20 26.27 o 8 3 2 761.76 711.22 49.30 o 9 3 2 1979.91 2039.98 89.17 o 10 3 2 4316.06 4334.73 170.06 o 11 3 2 1077.01 1044.87 58.59 o 12 3 2 78.66 69.88 18.45 o 13 3 2 728.31 699.76 52.02 o 14 3 2 1672.13 1831.50 102.67 o 15 3 2 959.87 1164.87 115.23 o 16 3 2 8.36 -29.67 29.67 o -13 4 2 126.82 148.11 36.30 o -12 4 2 718.39 782.38 71.83 o -11 4 2 5.23 -1.20 16.71 o -10 4 2 3954.17 3874.54 155.07 o -9 4 2 511.71 482.93 52.35 o -8 4 2 608.13 632.62 43.86 o -7 4 2 84.13 101.84 15.90 o -6 4 2 1979.50 1966.02 62.91 o -5 4 2 611.41 626.56 33.84 o -4 4 2 3137.43 3253.34 79.73 o -3 4 2 53.30 50.79 14.63 o -2 4 2 2926.97 2902.04 59.50 o -1 4 2 274.54 286.17 17.67 o 0 4 2 4354.01 4395.10 66.80 o 1 4 2 306.71 339.74 20.81 o 2 4 2 905.02 915.40 37.48 o 3 4 2 141.63 139.49 19.53 o 4 4 2 5166.26 5039.69 166.33 o 5 4 2 34.82 31.64 17.76 o 6 4 2 948.45 1029.71 92.49 o 7 4 2 2.11 2.43 16.14 o 8 4 2 4174.69 4040.13 151.09 o 9 4 2 362.58 279.24 60.94 o 10 4 2 595.92 523.73 56.26 o 11 4 2 469.67 421.30 52.47 o 12 4 2 1979.78 2150.66 120.92 o -11 5 2 1827.00 1695.13 152.02 o -10 5 2 340.75 409.60 72.85 o -9 5 2 148.97 90.68 59.57 o -8 5 2 590.97 607.15 61.58 o -7 5 2 2624.90 2720.27 151.72 o -6 5 2 31.86 29.54 15.92 o -5 5 2 200.47 196.02 27.26 o -4 5 2 474.14 472.35 84.29 o -3 5 2 2374.21 2459.52 110.36 o -2 5 2 140.36 117.06 22.99 o -1 5 2 85.79 106.52 27.44 o 0 5 2 1.43 13.29 15.89 o 1 5 2 1382.27 1518.38 99.25 o 2 5 2 1089.13 1018.10 72.35 o 3 5 2 420.00 416.52 50.31 o 4 5 2 220.00 123.54 50.86 o 5 5 2 2382.62 2369.90 117.00 o 6 5 2 291.59 277.45 41.73 o 7 5 2 558.25 491.93 67.21 o 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