#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/72/2217247.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_2217247_Fobs loop_ _publ_author_name 'Yang, Zhangqin' 'Hu, Mancheng' 'Wang, Xiuhang' _publ_section_title ; Poly[\m~3~-aqua-\m~2~-2,4-dinitrophenolato-rubidium(I)] ; _journal_coeditor_code PK2074 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m225 _journal_volume 64 _journal_year 2008 _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 93.148 _cell_angle_gamma 90.000 _cell_length_a 5.8519 _cell_length_b 20.8460 _cell_length_c 7.4117 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file pk2074Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb1911m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.26 _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 1 0 0 6192.52 5936.45 252.27 o 2 0 0 5027.98 4629.87 168.47 o 3 0 0 3223.32 3340.98 85.08 o 4 0 0 213.22 252.34 20.77 o 5 0 0 1591.65 1675.57 75.71 o 6 0 0 618.16 589.22 42.15 o 1 1 0 3344.51 3206.06 52.45 o 2 1 0 1085.33 1057.14 22.11 o 3 1 0 45.98 60.28 8.27 o 4 1 0 0.96 6.48 9.48 o 5 1 0 4.45 12.01 12.37 o 6 1 0 57.48 48.50 15.94 o 0 2 0 6349.78 7336.63 214.98 o 1 2 0 53.63 45.80 6.52 o 2 2 0 3797.09 3588.23 60.97 o 3 2 0 1278.61 1174.45 44.44 o 4 2 0 0.51 5.53 9.47 o 5 2 0 1892.57 1988.53 44.60 o 6 2 0 491.65 508.60 24.44 o 1 3 0 126.55 134.39 9.88 o 2 3 0 817.45 810.99 21.38 o 3 3 0 628.05 618.51 18.18 o 4 3 0 4.51 13.13 10.02 o 5 3 0 107.41 133.48 20.77 o 6 3 0 20.43 7.97 16.16 o 0 4 0 1504.84 1537.15 50.69 o 1 4 0 2911.14 2808.06 52.04 o 2 4 0 14559.60 14961.29 287.75 o 3 4 0 6351.63 6396.88 308.77 o 4 4 0 30.77 38.66 10.49 o 5 4 0 549.96 576.89 22.66 o 6 4 0 70.94 97.25 17.20 o 1 5 0 8024.98 7848.64 140.64 o 2 5 0 978.88 955.78 22.49 o 3 5 0 8.70 13.94 7.23 o 4 5 0 57.62 64.84 11.06 o 5 5 0 184.74 194.52 16.38 o 6 5 0 258.62 256.70 22.73 o 0 6 0 9531.12 9659.44 287.05 o 1 6 0 375.68 313.77 14.15 o 2 6 0 7895.64 7903.74 189.70 o 3 6 0 6598.13 6601.28 169.46 o 4 6 0 285.59 275.18 16.50 o 5 6 0 2707.39 2650.80 124.86 o 6 6 0 1147.85 1143.42 89.32 o 1 7 0 3579.40 3729.69 81.54 o 2 7 0 13.41 18.15 8.44 o 3 7 0 85.43 81.48 8.01 o 4 7 0 113.73 95.51 11.55 o 5 7 0 152.36 157.36 16.19 o 6 7 0 20.29 38.39 18.24 o 0 8 0 17002.20 16702.60 492.78 o 1 8 0 1337.90 1373.20 38.96 o 2 8 0 501.68 381.59 15.82 o 3 8 0 2410.48 2364.96 73.47 o 4 8 0 112.79 109.86 12.11 o 5 8 0 614.31 564.51 56.98 o 6 8 0 161.03 157.77 21.83 o 1 9 0 389.80 340.18 17.11 o 2 9 0 144.17 129.33 10.73 o 3 9 0 257.67 254.33 13.69 o 4 9 0 782.82 779.12 25.09 o 5 9 0 22.14 28.00 15.61 o 6 9 0 17.13 18.27 20.51 o 0 10 0 598.94 494.03 28.44 o 1 10 0 2921.44 2922.51 70.97 o 2 10 0 1338.68 1403.43 38.01 o 3 10 0 3134.99 3359.01 80.02 o 4 10 0 1.63 3.66 11.06 o 5 10 0 595.77 627.80 28.32 o 6 10 0 36.01 24.07 20.96 o 1 11 0 5677.13 5877.80 132.41 o 2 11 0 369.21 435.77 18.44 o 3 11 0 931.32 936.41 32.00 o 4 11 0 2192.97 2229.09 52.92 o 5 11 0 351.58 366.25 41.41 o 6 11 0 129.06 145.79 23.79 o 0 12 0 2320.20 2263.91 82.25 o 1 12 0 1968.70 1977.03 82.58 o 2 12 0 2019.50 1997.23 59.33 o 3 12 0 2613.93 2638.48 66.68 o 4 12 0 18.43 19.31 14.36 o 5 12 0 835.44 892.44 65.16 o 6 12 0 7.77 7.68 25.14 o 1 13 0 3428.41 3495.53 213.05 o 2 13 0 577.75 569.60 29.46 o 3 13 0 18.07 15.13 12.58 o 4 13 0 155.30 133.54 19.07 o 5 13 0 143.51 145.10 23.55 o 0 14 0 4080.71 3880.92 132.62 o 1 14 0 32.41 31.54 26.37 o 2 14 0 358.75 414.87 27.73 o 3 14 0 859.82 849.25 33.16 o 4 14 0 56.14 71.20 17.08 o 5 14 0 492.14 528.21 32.97 o 1 15 0 1217.02 1159.92 42.56 o 2 15 0 908.82 992.90 51.31 o 3 15 0 9.94 5.32 13.13 o 4 15 0 439.94 498.06 29.13 o 5 15 0 1.98 1.27 23.83 o 0 16 0 839.98 836.19 50.45 o 1 16 0 16.48 25.81 18.17 o 2 16 0 99.85 135.38 24.79 o 3 16 0 312.69 184.77 89.95 o 4 16 0 0.55 12.81 19.72 o 5 16 0 206.79 228.66 68.02 o 1 17 0 3072.83 2944.94 87.19 o 2 17 0 2817.46 2988.16 86.29 o 3 17 0 174.27 103.51 57.03 o 4 17 0 1194.23 264.17 503.07 o 5 17 0 42.11 30.54 26.33 o 0 18 0 582.08 539.20 44.73 o 1 18 0 112.89 98.47 23.84 o 2 18 0 949.93 983.54 48.02 o 3 18 0 337.49 200.98 115.61 o 4 18 0 0.25 2.43 7.92 o 1 19 0 182.58 196.10 30.67 o 2 19 0 303.19 371.36 35.15 o 3 19 0 580.81 351.12 217.37 o 4 19 0 826.96 203.25 353.33 o 0 20 0 117.95 88.53 35.16 o 1 20 0 52.56 44.84 24.80 o 2 20 0 163.07 195.52 31.87 o 3 20 0 97.15 58.80 25.96 o 4 20 0 0.49 1.64 7.56 o 1 21 0 791.60 762.16 93.93 o 2 21 0 841.88 782.61 82.99 o 3 21 0 254.90 136.06 65.64 o 0 22 0 61.17 51.62 39.37 o 1 22 0 5.24 -11.39 30.85 o 2 22 0 8.33 19.70 30.18 o 3 22 0 7.18 7.20 19.29 o 1 23 0 794.09 907.41 53.74 o 2 23 0 528.53 484.31 93.10 o 0 24 0 2.77 16.28 51.03 o 1 24 0 16.30 -1.54 33.82 o -6 1 1 458.87 515.72 25.57 o -5 1 1 286.33 323.66 18.13 o -4 1 1 4737.24 4862.49 86.15 o -3 1 1 2121.39 2079.20 32.26 o -2 1 1 3712.48 3471.65 86.35 o -1 1 1 7310.60 6919.60 114.08 o 0 1 1 326.19 340.37 9.38 o 1 1 1 6244.05 6220.35 131.83 o 2 1 1 10220.12 9670.08 128.05 o 3 1 1 1044.28 972.80 17.53 o 4 1 1 5164.87 5457.89 129.47 o 5 1 1 21.21 31.59 13.52 o 6 1 1 250.42 274.42 23.11 o -6 2 1 2.04 7.02 16.10 o -5 2 1 73.77 72.48 13.80 o -4 2 1 465.03 502.93 19.49 o -3 2 1 30.50 19.31 7.09 o -2 2 1 5840.26 5852.31 89.75 o -1 2 1 351.83 328.45 11.66 o 0 2 1 485.38 482.96 8.87 o 1 2 1 1353.49 1344.66 34.45 o 2 2 1 1798.02 1792.41 26.70 o 3 2 1 2368.13 2437.62 36.24 o 4 2 1 15.80 5.02 9.93 o 5 2 1 1.26 -4.02 12.19 o 6 2 1 17.55 13.56 17.51 o -6 3 1 774.99 809.46 30.32 o -5 3 1 12.12 4.60 12.92 o -4 3 1 2408.20 2349.25 99.10 o -3 3 1 1033.84 1029.78 44.40 o -2 3 1 6816.09 7007.96 117.68 o -1 3 1 8878.73 9117.05 142.98 o 0 3 1 213.51 213.02 5.69 o 1 3 1 9769.20 7176.50 1117.94 o 2 3 1 10836.68 10976.86 232.54 o 3 3 1 1357.75 1337.49 34.98 o 4 3 1 5825.52 5984.21 141.06 o 5 3 1 403.12 378.73 21.85 o 6 3 1 419.67 441.20 26.10 o -6 4 1 114.81 96.51 17.72 o -5 4 1 1151.49 1156.45 32.69 o -4 4 1 2.34 0.19 9.74 o -3 4 1 872.35 900.41 30.96 o -2 4 1 166.11 153.12 32.64 o -1 4 1 489.83 495.85 12.90 o 0 4 1 453.74 421.97 9.61 o 1 4 1 2515.57 2206.32 52.03 o 2 4 1 2076.48 2046.93 80.25 o 3 4 1 80.51 58.30 6.67 o 4 4 1 304.59 328.61 15.38 o 5 4 1 28.14 20.97 14.18 o 6 4 1 22.00 20.98 18.61 o -6 5 1 532.48 574.82 40.81 o -5 5 1 107.02 94.97 15.03 o -4 5 1 3887.60 3977.40 212.94 o -3 5 1 123.72 103.15 9.22 o -2 5 1 5826.01 2739.00 1880.70 o -1 5 1 7896.78 7807.20 147.85 o 0 5 1 754.02 750.00 26.47 o 1 5 1 9953.56 9338.02 411.04 o 2 5 1 2623.15 2444.05 136.84 o 3 5 1 553.15 564.85 22.76 o 4 5 1 1310.10 1292.25 37.35 o 5 5 1 127.58 164.09 19.40 o 6 5 1 784.05 736.30 82.80 o -6 6 1 4.78 8.39 17.40 o -5 6 1 69.15 73.72 14.94 o -4 6 1 244.70 260.38 25.39 o -3 6 1 284.58 250.45 12.71 o -2 6 1 395.05 296.72 81.52 o -1 6 1 43.90 38.82 5.08 o 0 6 1 17.63 17.98 5.14 o 1 6 1 4772.49 4515.76 187.43 o 2 6 1 2582.15 2657.95 63.53 o 3 6 1 213.34 222.21 10.59 o 4 6 1 197.81 207.41 13.16 o 5 6 1 667.74 735.75 29.53 o 6 6 1 24.82 40.58 19.50 o -6 7 1 214.42 232.65 20.78 o -5 7 1 97.88 85.36 14.77 o -4 7 1 2847.20 2873.02 157.17 o -3 7 1 424.95 433.06 16.71 o -2 7 1 741.35 769.06 28.04 o -1 7 1 10295.43 10236.54 231.29 o 0 7 1 2044.27 2064.11 42.38 o 1 7 1 15043.99 14608.54 965.44 o 2 7 1 3310.15 3380.72 154.65 o 3 7 1 769.88 730.03 46.77 o 4 7 1 1724.52 1734.87 158.38 o 5 7 1 166.37 169.15 17.90 o 6 7 1 305.60 321.63 24.71 o -6 8 1 57.54 36.96 18.44 o -5 8 1 183.29 185.53 17.33 o -4 8 1 11.41 2.05 10.81 o -3 8 1 3745.76 3920.17 126.02 o -2 8 1 1228.84 1265.97 29.04 o -1 8 1 583.69 578.73 15.09 o 0 8 1 560.00 534.45 16.94 o 1 8 1 800.63 839.82 36.79 o 2 8 1 280.89 364.12 16.80 o 3 8 1 1532.27 1456.25 37.13 o 4 8 1 213.32 198.65 17.23 o 5 8 1 265.37 261.62 19.96 o 6 8 1 76.40 59.58 24.77 o -6 9 1 171.83 201.77 38.70 o -5 9 1 70.92 85.18 15.68 o -4 9 1 1801.23 1898.66 79.19 o -3 9 1 992.71 997.56 27.31 o -2 9 1 4261.07 4488.62 86.00 o -1 9 1 10128.40 10825.95 318.83 o 0 9 1 380.76 474.86 20.06 o 1 9 1 1838.54 1723.80 70.01 o 2 9 1 918.31 872.83 44.93 o 3 9 1 594.72 583.24 20.71 o 4 9 1 1676.62 1647.28 48.40 o 5 9 1 112.46 112.13 20.22 o 6 9 1 287.04 311.85 27.68 o -6 10 1 68.94 75.15 21.49 o -5 10 1 195.17 202.10 21.13 o -4 10 1 0.02 11.65 12.59 o -3 10 1 1145.79 1149.36 30.91 o -2 10 1 145.40 142.55 9.74 o -1 10 1 102.36 105.17 13.18 o 0 10 1 5250.55 5131.11 114.89 o 1 10 1 481.08 510.13 44.45 o 2 10 1 259.30 276.91 18.99 o 3 10 1 2391.20 2330.46 59.63 o 4 10 1 63.32 73.41 15.69 o 5 10 1 248.61 270.00 41.40 o 6 10 1 57.05 56.78 24.68 o -6 11 1 313.01 395.46 41.23 o -5 11 1 4.23 9.89 15.17 o -4 11 1 294.37 309.79 19.13 o -3 11 1 692.08 715.22 24.02 o -2 11 1 600.34 554.64 26.26 o -1 11 1 1743.44 1634.40 46.00 o 0 11 1 799.23 790.89 48.44 o 1 11 1 5778.26 6062.69 620.32 o 2 11 1 1165.04 1123.31 95.43 o 3 11 1 998.04 946.61 72.44 o 4 11 1 2257.98 2216.06 60.72 o 5 11 1 326.54 326.74 25.46 o 6 11 1 167.95 183.51 27.20 o -6 12 1 98.72 97.89 35.76 o -5 12 1 926.99 995.79 38.34 o -4 12 1 0.05 0.32 13.25 o -3 12 1 452.30 497.33 20.45 o -2 12 1 1008.77 1020.23 37.20 o -1 12 1 746.53 747.37 35.93 o 0 12 1 1875.96 1667.29 71.48 o 1 12 1 366.56 326.30 21.00 o 2 12 1 1311.89 1297.73 78.58 o 3 12 1 670.33 676.37 28.20 o 4 12 1 85.31 86.26 22.55 o 5 12 1 339.47 322.83 28.29 o 6 12 1 152.07 125.56 34.65 o -5 13 1 184.53 176.38 21.65 o -4 13 1 1914.12 2062.16 51.81 o -3 13 1 840.61 913.48 33.00 o -2 13 1 92.11 102.03 18.66 o -1 13 1 3065.73 2962.66 189.79 o 0 13 1 55.16 60.96 14.12 o 1 13 1 4915.17 5048.04 296.67 o 2 13 1 1134.14 1186.28 44.50 o 3 13 1 104.18 109.20 15.67 o 4 13 1 78.24 111.85 19.46 o 5 13 1 164.33 193.06 25.14 o -5 14 1 151.54 173.06 24.82 o -4 14 1 20.81 19.84 18.07 o -3 14 1 515.74 253.87 142.74 o -2 14 1 2541.85 2786.20 265.76 o -1 14 1 844.36 794.83 79.79 o 0 14 1 1603.19 1459.86 47.79 o 1 14 1 582.58 595.74 47.02 o 2 14 1 1301.56 1412.57 134.20 o 3 14 1 2446.58 2368.83 63.85 o 4 14 1 7.55 20.39 16.23 o 5 14 1 635.35 607.27 34.23 o -5 15 1 1.58 9.12 22.07 o -4 15 1 41.20 46.45 19.26 o -3 15 1 339.53 200.04 114.35 o -2 15 1 28.57 51.21 21.26 o -1 15 1 1569.64 1533.85 58.91 o 0 15 1 242.39 220.13 19.50 o 1 15 1 1794.92 1860.42 58.67 o 2 15 1 590.11 649.88 35.30 o 3 15 1 284.08 289.03 33.28 o 4 15 1 1144.32 1122.40 42.53 o 5 15 1 4.92 7.91 20.93 o -5 16 1 272.26 260.82 49.59 o -4 16 1 80.15 15.58 44.67 o -3 16 1 1710.61 967.49 568.61 o -2 16 1 849.77 971.97 65.09 o -1 16 1 558.12 471.85 45.26 o 0 16 1 1467.21 1370.66 138.81 o 1 16 1 54.02 39.78 22.63 o 2 16 1 358.85 444.31 55.58 o 3 16 1 1318.82 864.35 439.65 o 4 16 1 0.88 5.67 19.57 o 5 16 1 245.74 271.84 29.77 o -5 17 1 25.91 48.52 44.32 o -4 17 1 111.13 30.90 54.08 o -3 17 1 230.24 171.52 93.27 o -2 17 1 2228.66 2339.89 113.90 o -1 17 1 2654.08 2551.95 175.13 o 0 17 1 14.43 13.72 17.17 o 1 17 1 239.43 238.58 48.91 o 2 17 1 40.71 74.42 25.72 o 3 17 1 32.51 17.68 16.86 o 4 17 1 373.77 358.20 29.04 o -4 18 1 0.20 -0.60 6.27 o -3 18 1 888.68 557.37 263.93 o -2 18 1 541.46 582.65 36.82 o -1 18 1 14.25 1.93 21.13 o 0 18 1 4185.25 3998.43 266.11 o 1 18 1 689.71 682.50 79.43 o 2 18 1 820.28 909.59 82.41 o 3 18 1 421.59 317.82 170.76 o 4 18 1 30.91 0.66 8.39 o -4 19 1 74.57 18.93 35.94 o -3 19 1 120.43 51.56 42.18 o -2 19 1 87.90 62.92 27.93 o -1 19 1 422.61 393.86 32.68 o 0 19 1 61.47 65.50 22.19 o 1 19 1 251.29 282.89 29.37 o 2 19 1 109.08 125.37 30.85 o 3 19 1 42.38 33.33 20.06 o 4 19 1 165.88 58.63 95.84 o -4 20 1 3.90 0.13 6.85 o -3 20 1 376.98 211.69 104.11 o -2 20 1 492.45 484.17 38.59 o -1 20 1 139.70 153.18 28.69 o 0 20 1 2121.15 1912.70 121.44 o 1 20 1 437.38 429.90 35.09 o 2 20 1 1321.40 1362.71 121.86 o 3 20 1 266.67 195.64 93.47 o 4 20 1 58.10 18.63 47.77 o -3 21 1 4.61 -7.05 18.28 o -2 21 1 58.77 56.49 32.68 o -1 21 1 3.88 -5.89 26.79 o 0 21 1 2.74 -5.29 25.16 o 1 21 1 864.91 769.68 113.52 o 2 21 1 85.75 108.81 34.01 o 3 21 1 2.09 13.12 20.04 o -3 22 1 687.91 388.24 225.83 o -2 22 1 776.69 677.31 45.15 o -1 22 1 254.75 213.32 33.51 o 0 22 1 919.15 837.03 126.27 o 1 22 1 136.37 157.73 34.91 o 2 22 1 245.27 286.21 40.54 o 3 22 1 364.68 252.20 134.24 o -2 23 1 0.27 -15.30 33.36 o -1 23 1 4.99 -7.63 30.58 o 0 23 1 1.35 6.85 30.47 o 1 23 1 108.97 99.00 35.02 o 2 23 1 18.45 -24.57 35.06 o -1 24 1 54.05 82.06 36.09 o 0 24 1 847.63 974.87 125.62 o 1 24 1 42.52 59.70 36.60 o -6 0 2 205.90 174.94 30.12 o -5 0 2 1138.93 939.97 41.91 o -4 0 2 578.16 633.10 56.30 o -3 0 2 7709.29 7462.21 145.15 o -2 0 2 6248.35 6089.22 118.23 o -1 0 2 18703.27 21006.81 645.98 o 0 0 2 143.30 143.09 6.24 o 1 0 2 1514.37 1377.53 48.94 o 2 0 2 3037.73 2664.97 65.33 o 3 0 2 4268.35 3911.86 132.02 o 4 0 2 51.10 70.57 15.68 o 5 0 2 496.03 589.87 41.12 o 6 0 2 1125.95 1238.17 66.73 o -6 1 2 2.81 3.93 20.75 o -5 1 2 31.10 27.72 13.39 o -4 1 2 135.11 143.72 38.96 o -3 1 2 411.59 410.73 12.47 o -2 1 2 1537.12 1513.79 24.64 o -1 1 2 12837.00 13808.21 225.43 o 0 1 2 682.98 654.96 25.38 o 1 1 2 224.59 233.88 8.21 o 2 1 2 500.35 513.67 13.90 o 3 1 2 99.96 92.85 7.25 o 4 1 2 185.92 196.03 13.08 o 5 1 2 47.46 27.77 14.86 o 6 1 2 1.35 18.97 21.07 o -6 2 2 101.34 88.78 22.60 o -5 2 2 896.83 959.95 42.47 o -4 2 2 97.98 76.07 16.61 o -3 2 2 6483.14 6251.10 110.43 o -2 2 2 7434.91 7250.55 106.27 o -1 2 2 12787.23 12847.84 283.17 o 0 2 2 22878.50 23020.22 356.13 o 1 2 2 687.18 646.90 17.65 o 2 2 2 7572.91 7780.07 245.18 o 3 2 2 6031.70 5942.27 88.37 o 4 2 2 32.83 42.68 10.61 o 5 2 2 1463.08 1579.43 59.45 o 6 2 2 613.77 709.76 36.49 o -6 3 2 0.34 11.24 21.01 o -5 3 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