#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/72/2237248.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_2237248_Fobs loop_ _publ_author_name 'Smith, Graham' _publ_section_title ; Poly[(\m~6~-4-amino-3,5,6-trichloropyridine-2-carboxylato)aquacaesium] ; _journal_coeditor_code WM2705 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m22 _journal_page_last m23 _journal_volume 69 _journal_year 2013 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.005 _cell_angle_gamma 90.000 _cell_length_a 7.0816 _cell_length_b 6.6863 _cell_length_c 11.7382 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file wm2705Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs12gs25_CSTORD' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.59 _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' '-x, -y, -z' 'x, -y-1/2, z' 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 0 364.19 366.45 11.74 o 3 0 0 6868.69 7241.16 171.43 o 4 0 0 1529.47 1554.60 27.08 o 5 0 0 1086.60 1073.46 35.80 o 6 0 0 109.06 107.74 11.49 o 7 0 0 1438.91 1301.50 56.77 o 8 0 0 430.68 430.99 33.92 o 1 1 0 12490.41 13821.32 179.14 o 2 1 0 14022.03 15481.70 119.63 o 3 1 0 1069.20 1026.96 16.59 o 4 1 0 1065.97 1109.57 19.23 o 5 1 0 116.54 126.78 6.45 o 6 1 0 4441.63 4261.48 67.34 o 7 1 0 3.93 2.33 3.09 o 8 1 0 263.02 277.37 16.83 o 0 2 0 56924.95 34334.10 1577.70 o 1 2 0 621.63 669.58 8.36 o 2 2 0 853.65 893.03 12.47 o 3 2 0 4786.43 4937.49 53.00 o 4 2 0 2051.70 2092.69 31.18 o 5 2 0 1710.41 1718.07 32.70 o 6 2 0 3.34 3.65 4.00 o 7 2 0 1006.59 993.99 29.87 o 8 2 0 337.21 318.62 31.97 o 1 3 0 4630.64 4338.49 69.84 o 2 3 0 3773.98 3789.78 41.97 o 3 3 0 2291.58 2237.33 30.06 o 4 3 0 1410.48 1479.25 24.64 o 5 3 0 30.38 28.49 4.22 o 6 3 0 3201.51 3201.38 55.63 o 7 3 0 1.24 7.24 7.70 o 0 4 0 19281.05 16884.65 386.19 o 1 4 0 172.01 175.75 4.53 o 2 4 0 473.18 475.16 9.71 o 3 4 0 2773.23 2831.33 41.07 o 4 4 0 1030.33 1011.42 33.16 o 5 4 0 982.66 1022.96 36.21 o 6 4 0 0.56 6.05 4.43 o 7 4 0 596.09 593.24 31.59 o 1 5 0 2848.67 2742.64 38.34 o 2 5 0 2390.10 2413.38 53.64 o 3 5 0 538.27 528.54 16.81 o 4 5 0 418.77 462.22 27.91 o 5 5 0 23.40 16.96 5.75 o 6 5 0 1460.67 1527.18 50.62 o 0 6 0 8231.16 7911.58 131.19 o 1 6 0 0.21 -2.37 2.58 o 2 6 0 87.15 90.08 7.67 o 3 6 0 1253.66 1257.01 33.76 o 4 6 0 328.51 305.40 14.57 o 5 6 0 272.52 292.76 15.18 o 1 7 0 1021.92 943.62 38.37 o 2 7 0 717.55 714.93 27.26 o 3 7 0 210.06 217.33 15.45 o 4 7 0 158.83 180.78 18.29 o 0 8 0 2107.52 2039.50 61.08 o 1 8 0 24.99 25.46 16.03 o 2 8 0 44.71 35.16 13.05 o -8 0 1 616.82 594.14 39.92 o -7 0 1 85.95 74.82 11.86 o -6 0 1 492.27 496.15 23.93 o -5 0 1 5661.47 5717.90 71.55 o -4 0 1 1968.13 1937.98 29.12 o -3 0 1 4846.71 4898.30 57.36 o -2 0 1 4486.01 4568.54 66.15 o 1 0 1 166.28 180.20 6.32 o 2 0 1 6524.24 6738.33 236.24 o 3 0 1 77.91 95.98 10.01 o 4 0 1 1386.04 1355.24 53.79 o 5 0 1 348.74 328.56 12.79 o 6 0 1 1368.45 1392.69 54.96 o 7 0 1 756.34 707.85 41.02 o 8 0 1 107.06 108.87 17.39 o -8 1 1 212.66 208.67 14.40 o -7 1 1 2189.69 2084.74 45.74 o -6 1 1 3.83 6.66 3.49 o -5 1 1 930.31 910.47 17.65 o -4 1 1 4472.29 4503.74 50.22 o -3 1 1 2478.42 2635.46 38.57 o -2 1 1 6306.64 6950.43 59.77 o -1 1 1 214.23 234.30 5.33 o 0 1 1 450.13 449.76 6.51 o 1 1 1 4914.39 5078.96 41.91 o 2 1 1 0.41 9.25 1.50 o 3 1 1 5709.26 5647.08 59.18 o 4 1 1 72.97 78.01 4.90 o 5 1 1 645.15 629.58 17.88 o 6 1 1 1430.80 1397.44 29.92 o 7 1 1 1137.60 1091.48 49.29 o 8 1 1 723.06 688.80 31.05 o -8 2 1 659.18 672.21 26.25 o -7 2 1 57.10 54.97 7.18 o -6 2 1 544.21 567.55 20.29 o -5 2 1 6004.45 5974.46 67.58 o -4 2 1 487.11 466.34 12.31 o -3 2 1 1751.65 1718.47 28.76 o -2 2 1 1744.67 1785.76 26.74 o -1 2 1 2732.64 2698.80 35.07 o 0 2 1 63.21 58.47 1.68 o 1 2 1 2158.43 2130.12 21.40 o 2 2 1 9326.58 9721.83 79.73 o 3 2 1 43.29 42.42 3.37 o 4 2 1 982.48 975.35 18.87 o 5 2 1 470.59 441.77 13.22 o 6 2 1 786.36 789.94 19.68 o 7 2 1 420.55 411.46 18.77 o 8 2 1 47.26 51.48 10.55 o -8 3 1 94.31 104.51 13.51 o -7 3 1 1984.13 2016.00 59.25 o -6 3 1 50.18 58.02 10.39 o -5 3 1 382.88 394.37 18.24 o -4 3 1 2998.49 3028.23 46.77 o -3 3 1 2011.00 2084.68 33.44 o -2 3 1 1486.98 1512.28 25.95 o -1 3 1 80.69 114.35 5.17 o 0 3 1 1873.41 1809.29 17.71 o 1 3 1 3864.63 3668.91 31.16 o 2 3 1 30.27 35.59 1.96 o 3 3 1 5263.62 5296.21 57.61 o 4 3 1 373.77 374.40 11.17 o 5 3 1 164.81 157.56 7.94 o 6 3 1 775.85 791.18 24.53 o 7 3 1 799.65 797.82 36.11 o -7 4 1 50.95 63.33 10.57 o -6 4 1 356.15 375.56 22.98 o -5 4 1 3344.95 3318.32 72.62 o -4 4 1 275.04 277.54 11.46 o -3 4 1 1030.62 1009.99 21.37 o -2 4 1 894.88 880.75 19.36 o -1 4 1 1523.03 1388.50 16.45 o 0 4 1 146.77 134.63 4.68 o 1 4 1 898.82 790.05 17.88 o 2 4 1 4500.24 4431.23 48.40 o 3 4 1 28.54 31.02 3.11 o 4 4 1 504.78 486.42 17.78 o 5 4 1 263.59 256.29 14.25 o 6 4 1 519.09 540.07 21.16 o 7 4 1 260.29 276.19 21.44 o -6 5 1 1.64 12.20 5.69 o -5 5 1 292.44 299.86 19.88 o -4 5 1 1514.90 1484.25 37.27 o -3 5 1 445.27 440.50 15.10 o -2 5 1 1497.27 1458.25 23.29 o -1 5 1 157.49 160.66 5.86 o 0 5 1 347.93 322.43 8.97 o 1 5 1 1314.23 1300.59 20.55 o 2 5 1 0.55 2.51 2.67 o 3 5 1 1650.33 1613.40 31.77 o 4 5 1 20.80 27.31 4.84 o 5 5 1 210.06 214.04 13.91 o 6 5 1 486.63 508.46 34.79 o -5 6 1 997.80 1009.76 28.97 o -4 6 1 284.64 313.96 14.61 o -3 6 1 646.31 651.54 20.06 o -2 6 1 512.63 507.49 14.89 o -1 6 1 733.12 740.08 21.57 o 0 6 1 212.47 214.92 9.69 o 1 6 1 50.28 53.39 6.41 o 2 6 1 1159.49 1099.10 36.51 o 3 6 1 8.66 6.94 2.91 o 4 6 1 271.98 235.95 13.13 o 5 6 1 116.70 118.01 9.83 o -4 7 1 485.11 532.18 35.14 o -3 7 1 103.76 94.57 10.45 o -2 7 1 545.88 548.34 23.90 o -1 7 1 53.72 50.18 6.49 o 0 7 1 122.64 124.72 9.26 o 1 7 1 406.25 380.40 19.02 o 2 7 1 3.18 4.28 4.52 o 3 7 1 608.68 577.55 25.16 o 4 7 1 6.43 4.07 5.43 o -2 8 1 121.64 131.52 11.04 o -1 8 1 232.66 252.37 16.66 o 0 8 1 15.99 23.12 5.24 o 1 8 1 36.74 50.83 7.98 o -8 0 2 820.29 795.38 47.15 o -7 0 2 5.26 5.08 4.83 o -6 0 2 1169.95 1156.12 37.81 o -5 0 2 495.22 497.04 21.57 o -4 0 2 10494.13 10438.07 149.35 o -3 0 2 5497.33 5683.00 85.54 o -2 0 2 169.99 165.39 18.99 o -1 0 2 4023.11 4384.80 59.08 o 0 0 2 40.67 78.82 6.57 o 1 0 2 4614.45 4633.68 63.92 o 2 0 2 3.84 6.48 3.14 o 3 0 2 1445.13 1567.69 34.70 o 4 0 2 12555.81 12674.78 246.10 o 5 0 2 31.48 36.58 5.75 o 6 0 2 408.93 414.63 18.84 o 7 0 2 300.05 264.35 25.01 o 8 0 2 496.03 485.09 37.19 o -8 1 2 32.62 32.37 6.30 o -7 1 2 940.20 912.86 28.71 o -6 1 2 30.99 46.38 20.89 o -5 1 2 3525.20 3562.12 55.59 o -4 1 2 307.17 308.30 10.99 o -3 1 2 570.06 580.22 8.87 o -2 1 2 21394.17 23390.63 198.06 o -1 1 2 1.80 11.14 4.10 o 0 1 2 2539.68 2669.77 30.41 o 1 1 2 1621.03 1588.36 21.94 o 2 1 2 18172.54 18939.21 149.40 o 3 1 2 1742.86 1730.86 29.22 o 4 1 2 276.48 310.19 10.31 o 5 1 2 2407.29 2351.65 36.08 o 6 1 2 399.32 377.52 13.56 o 7 1 2 577.95 538.24 21.95 o 8 1 2 18.69 16.62 5.64 o -8 2 2 907.66 882.90 30.55 o -7 2 2 50.77 38.34 6.33 o -6 2 2 758.78 759.35 23.81 o -5 2 2 463.12 481.50 16.98 o -4 2 2 6164.51 6247.97 66.37 o -3 2 2 1925.43 1881.87 31.69 o -2 2 2 1557.22 1604.76 28.77 o -1 2 2 6526.95 6843.13 59.11 o 0 2 2 200.77 213.56 6.27 o 1 2 2 5428.11 5548.41 56.93 o 2 2 2 548.61 536.54 8.98 o 3 2 2 247.33 250.65 8.46 o 4 2 2 7672.75 7644.43 81.33 o 5 2 2 98.08 97.58 6.49 o 6 2 2 323.14 321.22 12.63 o 7 2 2 175.48 163.06 12.04 o 8 2 2 536.23 568.23 35.82 o -8 3 2 32.49 36.73 8.73 o -7 3 2 846.98 843.16 27.58 o -6 3 2 148.49 147.99 10.37 o -5 3 2 1605.80 1596.64 33.76 o -4 3 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o 0 0 3 6909.65 7467.33 144.37 o 1 0 3 7345.34 7381.02 101.34 o 2 0 3 204.09 211.61 13.89 o 3 0 3 3275.67 3210.19 78.77 o 4 0 3 2500.26 2458.21 70.07 o 5 0 3 3954.21 3880.76 102.30 o 6 0 3 994.79 930.40 31.36 o 7 0 3 16.00 15.65 7.13 o 8 0 3 464.77 455.36 36.48 o -8 1 3 384.40 387.16 19.90 o -7 1 3 2186.60 2223.94 55.23 o -6 1 3 1072.98 1042.55 39.15 o -5 1 3 1006.47 998.30 22.63 o -4 1 3 391.20 393.82 8.79 o -3 1 3 7461.73 7621.98 75.34 o -2 1 3 16.09 21.00 2.06 o -1 1 3 5220.02 5160.59 41.28 o 0 1 3 8669.24 9206.36 110.47 o 1 1 3 607.36 603.66 7.36 o 2 1 3 5172.40 5289.83 56.38 o 3 1 3 0.27 4.43 2.04 o 4 1 3 4584.01 4522.59 55.28 o 5 1 3 920.71 861.96 20.56 o 6 1 3 59.34 77.91 10.05 o 7 1 3 1459.33 1413.54 45.98 o -8 2 3 3.67 1.12 3.22 o -7 2 3 540.67 545.91 23.48 o -6 2 3 1360.09 1321.94 32.84 o -5 2 3 146.89 145.76 9.41 o -4 2 3 1607.10 1587.29 24.15 o -3 2 3 58.46 58.72 5.03 o -2 2 3 5282.25 5340.15 56.09 o -1 2 3 8559.80 8844.55 69.89 o 0 2 3 1645.13 1687.14 25.38 o 1 2 3 3646.55 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