#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/20/2232011.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_2232011_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' 'Williams, Michael L.' _publ_section_title ; Poly[aqua(\m~3~-2-hydroxy-5-nitrobenzoato-\k^3^O^1^:O^1'^:O^2^)rubidium] ; _journal_coeditor_code NK2111 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1400 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.401 _cell_angle_gamma 90.000 _cell_length_a 11.9738 _cell_length_b 12.0230 _cell_length_c 6.9571 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file nk2111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs10gs25 NSARB' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.94 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 133.71 212.03 8.83 o 3 0 0 5379.77 4947.48 44.76 o 4 0 0 25091.42 17723.34 98.97 o 5 0 0 6786.53 7459.17 72.74 o 6 0 0 2696.95 2385.05 63.51 o 7 0 0 16.15 6.54 2.55 o 8 0 0 2446.34 2452.37 293.54 o 9 0 0 2007.40 2358.70 57.67 o 10 0 0 3094.47 2907.52 70.11 o 11 0 0 289.63 315.07 26.93 o 12 0 0 449.74 445.65 33.00 o 13 0 0 1609.33 1620.33 61.04 o 14 0 0 1309.78 1504.91 62.99 o 2 1 0 1232.41 2703.79 51.99 o 3 1 0 9490.62 7541.51 52.12 o 4 1 0 2316.12 1803.43 18.66 o 5 1 0 1671.62 1469.32 31.92 o 6 1 0 1020.03 1357.18 24.92 o 7 1 0 3890.63 3727.72 54.18 o 8 1 0 806.87 853.66 18.13 o 9 1 0 8.59 6.65 3.25 o 10 1 0 2988.07 2997.04 49.09 o 11 1 0 717.00 678.53 26.17 o 12 1 0 419.55 370.47 28.53 o 13 1 0 37.45 48.61 12.77 o 14 1 0 170.15 210.75 20.07 o 0 2 0 4988.26 1930.05 79.05 o 1 2 0 3552.53 2020.98 23.67 o 2 2 0 118.07 76.21 6.26 o 3 2 0 961.70 597.99 10.43 o 4 2 0 41.65 57.78 3.65 o 5 2 0 761.00 418.43 10.70 o 6 2 0 5.79 2.26 4.22 o 7 2 0 63.65 46.62 5.68 o 8 2 0 7.62 4.59 5.01 o 9 2 0 114.63 121.24 8.47 o 10 2 0 0.58 13.28 10.39 o 11 2 0 0.45 -1.72 10.46 o 12 2 0 76.41 95.12 14.44 o 13 2 0 5.71 -8.73 11.86 o 14 2 0 5.82 4.05 13.04 o 1 3 0 886.04 1716.27 17.04 o 2 3 0 12349.19 11488.34 83.33 o 3 3 0 11472.55 10173.26 72.16 o 4 3 0 4331.49 3249.80 35.18 o 5 3 0 255.04 71.59 7.05 o 6 3 0 5602.25 5515.73 51.50 o 7 3 0 7578.08 7053.52 66.48 o 8 3 0 931.27 950.11 18.33 o 9 3 0 1.44 3.69 5.98 o 10 3 0 493.39 480.72 21.69 o 11 3 0 2442.04 2466.01 87.70 o 12 3 0 549.54 452.71 23.88 o 13 3 0 58.83 41.31 13.24 o 0 4 0 26196.32 18588.64 1287.47 o 1 4 0 11541.52 10369.18 79.37 o 2 4 0 903.31 853.08 19.05 o 3 4 0 5292.75 4952.84 91.40 o 4 4 0 14015.15 12985.30 100.62 o 5 4 0 3613.43 4491.14 31.42 o 6 4 0 1975.91 2000.52 22.17 o 7 4 0 292.86 327.35 10.45 o 8 4 0 2844.73 2944.77 37.59 o 9 4 0 2046.79 2154.58 30.18 o 10 4 0 1247.95 1318.71 35.11 o 11 4 0 205.40 232.16 18.59 o 12 4 0 636.10 616.46 27.56 o 13 4 0 1050.17 907.95 34.36 o 1 5 0 113.42 294.12 10.72 o 2 5 0 2991.40 3145.57 28.62 o 3 5 0 817.83 1112.28 27.26 o 4 5 0 155.85 178.79 18.27 o 5 5 0 70.84 87.67 8.24 o 6 5 0 909.06 978.49 20.39 o 7 5 0 1543.91 1523.89 31.44 o 8 5 0 610.66 592.01 16.66 o 9 5 0 16.22 11.15 7.95 o 10 5 0 490.88 552.90 24.61 o 11 5 0 983.36 1146.85 76.29 o 12 5 0 222.36 229.56 19.72 o 13 5 0 1.82 11.51 12.26 o 0 6 0 1935.05 1682.81 34.15 o 1 6 0 12.55 59.97 8.26 o 2 6 0 324.21 259.54 11.18 o 3 6 0 2.39 9.77 8.00 o 4 6 0 836.67 867.43 28.35 o 5 6 0 635.70 601.21 23.22 o 6 6 0 6.83 3.21 6.31 o 7 6 0 33.30 31.86 7.14 o 8 6 0 150.06 155.27 10.18 o 9 6 0 285.01 264.27 14.80 o 10 6 0 63.02 40.40 12.63 o 11 6 0 2.76 0.88 12.50 o 12 6 0 31.12 32.86 12.73 o 13 6 0 88.49 94.87 18.27 o 1 7 0 6026.49 5566.60 45.37 o 2 7 0 6137.98 6244.84 66.48 o 3 7 0 5673.00 5822.75 164.52 o 4 7 0 1538.66 1558.29 35.86 o 5 7 0 269.13 305.94 15.69 o 6 7 0 1570.48 1837.61 47.61 o 7 7 0 5227.12 5242.79 56.77 o 8 7 0 1118.33 1192.86 27.09 o 9 7 0 93.20 119.65 12.23 o 10 7 0 830.76 796.64 24.75 o 11 7 0 1599.02 1648.20 45.34 o 12 7 0 805.12 712.23 32.61 o 0 8 0 7177.21 7354.03 74.31 o 1 8 0 2177.52 2498.96 45.53 o 2 8 0 206.04 202.59 12.02 o 3 8 0 2340.13 2434.53 36.70 o 4 8 0 3331.77 3650.51 192.72 o 5 8 0 3622.49 3762.49 152.29 o 6 8 0 46.52 48.40 12.87 o 7 8 0 111.88 122.44 10.70 o 8 8 0 1381.19 1391.31 30.80 o 9 8 0 1954.36 1896.33 36.80 o 10 8 0 582.54 572.68 22.44 o 11 8 0 21.14 22.59 10.39 o 1 9 0 46.90 76.98 9.99 o 2 9 0 312.01 345.90 15.46 o 3 9 0 367.47 404.83 16.40 o 4 9 0 860.87 827.98 39.99 o 5 9 0 288.78 316.56 21.44 o 6 9 0 311.45 350.22 20.23 o 7 9 0 839.43 839.15 44.83 o 8 9 0 106.26 124.87 11.79 o 9 9 0 15.94 19.62 10.71 o 10 9 0 187.87 209.72 15.97 o 11 9 0 96.16 73.52 13.14 o 0 10 0 1424.30 1479.49 33.02 o 1 10 0 510.23 564.44 17.04 o 2 10 0 163.92 135.47 12.26 o 3 10 0 10.64 9.38 9.10 o 4 10 0 1952.08 2089.09 61.04 o 5 10 0 458.93 520.71 65.17 o 6 10 0 710.93 670.83 41.00 o 7 10 0 17.60 11.28 11.26 o 8 10 0 322.08 285.94 15.75 o 9 10 0 287.95 207.55 16.59 o 10 10 0 224.17 244.53 17.86 o 1 11 0 1475.67 1474.40 33.61 o 2 11 0 2051.19 2170.18 49.76 o 3 11 0 2950.89 3005.09 48.35 o 4 11 0 203.42 257.29 22.57 o 5 11 0 182.03 173.06 20.50 o 6 11 0 1531.42 1671.58 52.80 o 7 11 0 2347.71 2681.21 60.53 o 8 11 0 496.69 451.61 21.95 o 9 11 0 3.36 11.54 11.42 o 0 12 0 2269.31 2416.51 58.56 o 1 12 0 1299.64 1365.44 29.43 o 2 12 0 5.36 2.98 9.80 o 3 12 0 800.42 847.79 28.34 o 4 12 0 1537.46 1579.78 47.76 o 5 12 0 875.96 865.36 69.63 o 6 12 0 215.03 206.79 17.77 o 7 12 0 124.03 156.73 16.70 o 8 12 0 384.01 218.63 17.64 o 1 13 0 21.21 27.30 11.96 o 2 13 0 2.17 2.73 9.81 o 3 13 0 59.88 62.79 12.22 o 4 13 0 3.39 6.81 16.07 o 5 13 0 23.27 31.43 16.99 o 6 13 0 14.23 9.92 16.15 o 0 14 0 990.00 1145.96 43.45 o 1 14 0 369.49 372.08 20.32 o 2 14 0 42.04 57.11 12.84 o 3 14 0 141.74 143.07 20.70 o 4 14 0 654.25 681.72 36.22 o -14 1 1 169.50 155.50 18.00 o -13 1 1 43.84 65.19 20.02 o -12 1 1 832.42 947.55 31.65 o -11 1 1 2036.89 1961.76 50.58 o -10 1 1 282.28 311.77 13.15 o -9 1 1 537.18 507.22 15.92 o -8 1 1 208.06 280.68 8.36 o -7 1 1 3210.31 3320.64 37.15 o -6 1 1 2808.29 3173.70 45.12 o -5 1 1 7794.78 5854.31 40.02 o -4 1 1 140.23 167.00 3.91 o -3 1 1 5255.09 5147.80 34.54 o -2 1 1 3025.84 4724.28 17.69 o -1 1 1 3214.70 4050.14 21.98 o 0 1 1 49.08 9.29 2.06 o 1 1 1 2647.64 2914.22 18.09 o 2 1 1 1578.39 2974.19 19.07 o 3 1 1 4863.15 5263.16 23.95 o 4 1 1 126.38 255.86 8.05 o 5 1 1 49.40 90.53 6.35 o 6 1 1 6240.06 5408.99 30.88 o 7 1 1 4143.33 4188.77 55.94 o 8 1 1 990.54 1024.17 20.43 o 9 1 1 31.94 26.12 9.25 o 10 1 1 1524.03 1649.25 38.02 o 11 1 1 1033.68 1041.96 32.41 o 12 1 1 797.55 771.73 62.48 o 13 1 1 134.42 164.63 18.44 o -14 2 1 1123.03 1289.92 69.36 o -13 2 1 1809.36 1858.57 45.65 o -12 2 1 1362.11 1428.37 38.36 o -11 2 1 67.70 53.44 8.31 o -10 2 1 2325.57 2365.62 31.91 o -9 2 1 6964.32 6827.53 48.35 o -8 2 1 7227.62 7055.18 92.63 o -7 2 1 795.43 843.38 19.41 o -6 2 1 2334.72 2071.38 19.10 o -5 2 1 4321.48 5157.79 44.43 o -4 2 1 19616.00 16649.68 60.67 o -3 2 1 2968.05 3835.59 41.60 o -2 2 1 2574.19 1175.00 21.45 o -1 2 1 5495.39 6020.19 93.75 o 0 2 1 11360.30 12235.22 38.29 o 1 2 1 4490.69 6616.01 58.11 o 2 2 1 3296.18 2748.64 42.64 o 3 2 1 3294.24 2835.55 40.82 o 4 2 1 6744.72 6889.07 200.54 o 5 2 1 3886.03 4694.63 29.25 o 6 2 1 2356.29 2558.72 46.68 o 7 2 1 155.06 169.36 7.27 o 8 2 1 1614.96 1878.34 57.96 o 9 2 1 2478.60 2545.62 43.83 o 10 2 1 3440.62 3701.04 56.25 o 11 2 1 95.86 83.07 13.26 o 12 2 1 398.85 368.89 40.09 o 13 2 1 1390.04 1435.95 42.31 o -14 3 1 174.74 186.03 19.46 o -13 3 1 0.25 11.60 12.34 o -12 3 1 343.09 349.40 21.16 o -11 3 1 1165.92 1201.63 65.95 o -10 3 1 205.02 250.06 19.16 o -9 3 1 485.11 491.50 17.33 o -8 3 1 253.05 321.91 12.00 o -7 3 1 1632.80 1727.43 28.70 o -6 3 1 585.65 886.08 25.24 o -5 3 1 1666.15 1361.30 14.13 o -4 3 1 305.67 237.28 7.17 o -3 3 1 252.45 564.08 14.06 o -2 3 1 1115.03 1986.24 118.65 o -1 3 1 4112.04 3667.32 26.22 o 0 3 1 9.05 7.34 2.82 o 1 3 1 1644.93 1891.75 25.68 o 2 3 1 6307.58 5918.56 76.01 o 3 3 1 3727.96 3673.70 86.31 o 4 3 1 689.75 296.38 5.96 o 5 3 1 29.32 58.31 5.87 o 6 3 1 4300.94 3943.24 38.04 o 7 3 1 1679.78 1805.75 30.68 o 8 3 1 462.18 474.16 19.56 o 9 3 1 0.35 -4.49 9.65 o 10 3 1 1157.11 1241.55 52.51 o 11 3 1 671.62 718.44 28.01 o 12 3 1 530.74 580.11 27.22 o 13 3 1 77.41 96.21 15.87 o -14 4 1 10.18 11.99 13.50 o -13 4 1 74.57 77.67 14.68 o -12 4 1 41.82 46.57 12.87 o -11 4 1 0.17 -0.62 11.03 o -10 4 1 1.50 2.20 7.53 o -9 4 1 261.40 296.56 13.11 o -8 4 1 65.13 77.14 8.17 o -7 4 1 7.66 10.80 3.50 o -6 4 1 72.02 49.58 5.46 o -5 4 1 787.26 657.06 13.77 o -4 4 1 703.06 345.84 13.61 o -3 4 1 20.99 5.05 6.80 o -2 4 1 949.51 534.63 15.94 o -1 4 1 565.50 454.38 8.03 o 0 4 1 10.22 37.58 3.67 o 1 4 1 35.15 7.25 3.48 o 2 4 1 1.14 6.97 4.71 o 3 4 1 1571.40 1087.45 28.36 o 4 4 1 606.45 620.01 12.89 o 5 4 1 34.62 12.71 3.90 o 6 4 1 19.39 24.94 3.80 o 7 4 1 61.97 59.87 6.79 o 8 4 1 260.66 233.22 12.64 o 9 4 1 276.11 270.25 17.53 o 10 4 1 156.03 148.33 15.13 o 11 4 1 1.77 8.04 11.20 o 12 4 1 17.61 23.46 12.87 o 13 4 1 73.04 100.94 32.76 o -13 5 1 76.16 118.97 16.72 o -12 5 1 933.65 972.23 34.20 o -11 5 1 2641.89 2899.01 125.85 o -10 5 1 1281.31 1476.60 28.42 o -9 5 1 47.54 55.38 8.82 o -8 5 1 1205.25 1233.98 20.23 o -7 5 1 3516.44 3865.92 33.25 o -6 5 1 5013.22 5147.17 36.72 o -5 5 1 2788.95 2715.79 31.10 o -4 5 1 6.56 11.34 8.00 o -3 5 1 2273.98 2849.28 119.07 o -2 5 1 6149.03 5978.33 52.55 o -1 5 1 7820.81 7027.29 58.51 o 0 5 1 2408.32 1617.27 26.74 o 1 5 1 3459.21 3173.99 31.73 o 2 5 1 3453.99 4274.59 123.04 o 3 5 1 7162.72 6469.02 62.54 o 4 5 1 890.79 987.97 17.34 o 5 5 1 918.01 877.54 16.40 o 6 5 1 1979.28 2127.03 39.87 o 7 5 1 3516.20 3629.98 85.49 o 8 5 1 1060.73 1127.92 28.50 o 9 5 1 12.02 13.22 8.70 o 10 5 1 394.00 409.75 36.74 o 11 5 1 1374.85 1384.45 39.94 o 12 5 1 921.67 976.01 35.72 o -13 6 1 1414.34 1567.15 45.80 o -12 6 1 814.94 831.56 33.02 o -11 6 1 8.66 14.18 11.77 o -10 6 1 447.79 464.01 17.97 o -9 6 1 3639.19 3808.42 45.29 o -8 6 1 2771.06 3018.95 38.78 o -7 6 1 1013.81 1047.80 19.26 o -6 6 1 358.08 396.73 12.29 o -5 6 1 4950.50 5204.75 57.98 o -4 6 1 6048.54 6529.45 101.33 o -3 6 1 1614.95 1936.82 35.26 o -2 6 1 1.91 3.97 3.39 o -1 6 1 7817.39 6645.15 248.23 o 0 6 1 3040.70 4023.46 34.18 o 1 6 1 789.89 1329.59 23.57 o 2 6 1 465.25 579.75 14.19 o 3 6 1 696.46 804.66 24.76 o 4 6 1 5296.93 5663.38 60.71 o 5 6 1 3489.32 3926.50 51.87 o 6 6 1 989.35 1195.34 21.03 o 7 6 1 2.30 2.07 6.74 o 8 6 1 2585.47 2709.40 47.89 o 9 6 1 2510.20 2741.25 41.31 o 10 6 1 1812.41 1823.44 61.38 o 11 6 1 17.55 13.71 12.61 o 12 6 1 335.56 337.41 23.90 o -12 7 1 115.32 93.95 16.21 o -11 7 1 360.97 314.56 21.80 o -10 7 1 279.73 295.54 13.80 o -9 7 1 7.16 0.38 7.68 o -8 7 1 136.89 137.45 10.14 o -7 7 1 53.58 79.25 9.04 o -6 7 1 2458.76 2372.03 48.32 o -5 7 1 252.94 278.86 17.81 o -4 7 1 355.60 302.44 20.54 o -3 7 1 190.22 283.31 14.15 o -2 7 1 1996.60 1802.66 59.07 o -1 7 1 832.93 953.24 34.00 o 0 7 1 447.45 353.23 11.62 o 1 7 1 983.51 914.81 11.52 o 2 7 1 1004.09 1076.39 13.56 o 3 7 1 1281.75 1281.34 27.32 o 4 7 1 182.99 182.04 12.93 o 5 7 1 2.13 16.35 7.21 o 6 7 1 337.40 391.16 14.02 o 7 7 1 1073.32 1150.98 22.81 o 8 7 1 206.46 218.08 19.20 o 9 7 1 79.39 91.91 11.87 o 10 7 1 54.52 39.70 10.22 o 11 7 1 268.05 245.31 20.83 o -12 8 1 95.87 101.45 17.67 o -11 8 1 13.32 22.12 13.34 o -10 8 1 242.54 193.55 14.60 o -9 8 1 122.18 117.35 10.79 o -8 8 1 680.25 680.25 19.02 o -7 8 1 164.15 155.83 11.10 o -6 8 1 20.56 13.74 9.60 o -5 8 1 1240.43 1199.05 34.43 o -4 8 1 2102.69 1874.62 41.67 o -3 8 1 4.91 15.46 4.87 o -2 8 1 0.96 5.96 2.02 o -1 8 1 239.60 259.09 13.41 o 0 8 1 532.32 581.08 17.18 o 1 8 1 46.30 75.67 7.02 o 2 8 1 104.75 94.18 4.91 o 3 8 1 405.72 385.60 12.17 o 4 8 1 13.96 5.89 9.83 o 5 8 1 422.13 412.21 23.96 o 6 8 1 1345.17 1391.46 29.99 o 7 8 1 250.24 309.90 17.03 o 8 8 1 228.66 215.53 14.98 o 9 8 1 451.13 404.94 26.87 o 10 8 1 207.05 211.26 15.66 o 11 8 1 5.44 -1.30 11.08 o -11 9 1 1551.02 1714.55 50.53 o -10 9 1 814.81 821.43 36.25 o -9 9 1 157.92 184.52 13.20 o -8 9 1 777.31 866.74 32.07 o -7 9 1 3515.12 3760.88 64.51 o -6 9 1 977.07 1046.58 28.23 o -5 9 1 1050.01 1224.76 37.38 o -4 9 1 110.98 104.30 16.52 o -3 9 1 2483.94 2609.95 41.56 o -2 9 1 3515.01 3920.71 66.72 o -1 9 1 3345.38 3343.51 46.20 o 0 9 1 196.41 207.94 11.18 o 1 9 1 1067.71 1152.50 22.65 o 2 9 1 3360.48 3551.60 40.54 o 3 9 1 4617.46 4621.32 56.07 o 4 9 1 418.15 480.52 20.79 o 5 9 1 600.51 593.76 31.90 o 6 9 1 2265.54 2461.85 61.18 o 7 9 1 1576.33 1492.51 33.31 o 8 9 1 671.15 598.22 22.88 o 9 9 1 56.84 80.44 12.68 o 10 9 1 616.23 617.84 30.38 o -10 10 1 394.18 322.72 25.21 o -9 10 1 1264.05 1235.93 38.86 o -8 10 1 1494.72 1598.62 30.94 o -7 10 1 209.16 185.82 23.20 o -6 10 1 248.38 271.03 17.44 o -5 10 1 1729.57 1859.96 49.80 o -4 10 1 2910.12 2848.74 57.61 o -3 10 1 239.62 266.13 17.32 o -2 10 1 8.85 12.22 10.95 o -1 10 1 989.94 1124.80 27.13 o 0 10 1 3015.94 2994.12 47.30 o 1 10 1 2388.69 2421.51 40.71 o 2 10 1 47.81 49.33 9.94 o 3 10 1 1130.53 1223.73 32.16 o 4 10 1 1041.30 1086.64 45.18 o 5 10 1 1838.76 1917.07 159.84 o 6 10 1 722.58 749.05 26.92 o 7 10 1 63.93 82.81 12.25 o 8 10 1 748.40 691.80 25.72 o 9 10 1 1130.99 1129.07 32.40 o -9 11 1 32.47 34.92 10.92 o -8 11 1 3.18 -2.06 10.12 o -7 11 1 88.51 107.06 15.17 o -6 11 1 226.09 257.57 22.90 o -5 11 1 41.64 35.64 15.73 o -4 11 1 17.43 18.71 15.42 o -3 11 1 346.06 352.44 19.97 o -2 11 1 673.73 729.25 25.99 o -1 11 1 2.61 7.04 9.68 o 0 11 1 7.06 25.75 10.42 o 1 11 1 55.94 56.38 9.70 o 2 11 1 28.35 57.48 11.21 o 3 11 1 276.83 325.11 19.73 o 4 11 1 134.54 153.40 19.22 o 5 11 1 0.78 9.93 14.49 o 6 11 1 92.92 81.98 13.44 o 7 11 1 110.14 119.90 21.75 o 8 11 1 43.31 54.66 12.76 o -8 12 1 508.79 565.74 30.30 o -7 12 1 79.83 105.64 15.76 o -6 12 1 81.09 71.63 19.67 o -5 12 1 734.80 837.64 37.38 o 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