#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181239 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/17/2231707.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_2231707_Fobs loop_ _publ_author_name 'Kang, Sung Kwon' 'Shim, Yong Suk' _publ_section_title ; Poly[(\m~6~-6-oxidopyridinium-2-carboxylato)caesium] ; _journal_coeditor_code TK2776 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1237 _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 91.889 _cell_angle_gamma 90.000 _cell_length_a 8.1746 _cell_length_b 7.5513 _cell_length_c 12.3843 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7496 _cod_data_source_file tk2776Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Cs(C6H4 NO3)] in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.81 _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 19804.95 15528.62 158.79 o 2 0 0 23428.00 20381.31 1689.18 o 3 0 0 18078.58 17188.28 623.32 o 4 0 0 11293.10 10372.21 231.42 o 5 0 0 7203.83 6888.74 159.91 o 6 0 0 10869.36 10737.03 259.28 o 7 0 0 4802.37 4870.42 80.96 o 8 0 0 3333.61 3281.50 61.04 o 9 0 0 848.64 941.41 45.22 o 10 0 0 477.46 540.60 37.25 o 1 1 0 18.10 26.44 3.07 o 2 1 0 226.91 234.56 16.43 o 3 1 0 2.64 19.32 6.34 o 4 1 0 5126.55 5258.42 161.08 o 5 1 0 1040.15 964.53 18.03 o 6 1 0 1349.80 1316.00 33.50 o 7 1 0 618.49 612.78 13.34 o 8 1 0 786.31 720.72 21.02 o 9 1 0 327.47 320.38 15.59 o 10 1 0 200.80 206.92 13.85 o 0 2 0 2219.37 2042.42 97.33 o 1 2 0 2533.80 2594.21 71.83 o 2 2 0 3132.08 3230.37 90.87 o 3 2 0 716.79 705.25 14.43 o 4 2 0 1040.42 1049.97 75.95 o 5 2 0 1669.71 1590.31 70.45 o 6 2 0 168.08 165.91 12.98 o 7 2 0 266.93 273.00 15.69 o 8 2 0 282.41 268.31 16.46 o 9 2 0 55.39 64.64 11.93 o 10 2 0 4.74 3.46 8.77 o 1 3 0 537.99 538.55 12.96 o 2 3 0 172.07 182.42 7.29 o 3 3 0 46.94 48.21 3.83 o 4 3 0 313.39 328.87 10.79 o 5 3 0 203.34 204.93 7.13 o 6 3 0 242.34 250.48 16.32 o 7 3 0 595.92 576.08 22.79 o 8 3 0 135.44 138.71 14.89 o 9 3 0 100.44 90.17 17.77 o 10 3 0 54.31 55.56 15.28 o 0 4 0 7256.77 6294.62 215.92 o 1 4 0 11680.33 11127.22 168.60 o 2 4 0 5947.10 5254.57 105.22 o 3 4 0 12545.99 12528.00 242.98 o 4 4 0 8062.56 7967.34 245.65 o 5 4 0 6303.13 6378.28 194.45 o 6 4 0 953.44 968.58 30.64 o 7 4 0 1569.63 1599.85 75.15 o 8 4 0 460.00 471.79 27.06 o 9 4 0 324.59 352.94 32.04 o 1 5 0 5.60 9.87 4.03 o 2 5 0 835.21 837.20 19.63 o 3 5 0 532.83 540.09 18.83 o 4 5 0 455.14 467.49 22.27 o 5 5 0 868.00 899.11 49.91 o 6 5 0 128.84 133.44 13.24 o 7 5 0 501.00 520.43 27.80 o 8 5 0 529.54 528.74 52.73 o 9 5 0 728.70 838.85 48.16 o 0 6 0 5508.14 5335.12 91.74 o 1 6 0 4194.98 3936.14 55.70 o 2 6 0 3447.89 3326.85 121.07 o 3 6 0 2334.24 2289.31 185.77 o 4 6 0 2020.01 1957.55 62.88 o 5 6 0 1926.65 1921.80 76.45 o 6 6 0 1131.57 1264.05 67.65 o 7 6 0 457.32 446.65 34.56 o 8 6 0 614.66 626.39 28.83 o 1 7 0 19.03 5.31 6.66 o 2 7 0 2.37 -2.16 7.41 o 3 7 0 23.18 16.87 11.23 o 4 7 0 0.86 -1.65 6.74 o 5 7 0 20.51 31.64 10.49 o 6 7 0 14.46 14.31 7.54 o 7 7 0 16.57 14.31 9.22 o 0 8 0 1084.14 1053.43 50.94 o 1 8 0 305.62 313.22 24.11 o 2 8 0 473.22 459.78 32.76 o 3 8 0 121.99 124.42 20.72 o 4 8 0 203.71 231.96 50.12 o 5 8 0 223.18 228.35 24.41 o 6 8 0 144.25 174.09 20.35 o 1 9 0 7.30 6.06 9.35 o 2 9 0 51.46 41.82 17.32 o 3 9 0 19.89 13.41 11.32 o 4 9 0 105.57 113.37 20.81 o 0 10 0 668.47 787.90 72.50 o 1 10 0 827.81 842.59 58.51 o -10 1 1 426.86 489.08 19.70 o -9 1 1 717.02 757.44 23.29 o -8 1 1 554.18 598.21 19.65 o -7 1 1 2190.35 2207.50 26.17 o -6 1 1 3161.40 2924.37 199.17 o -5 1 1 2857.28 2269.80 303.68 o -4 1 1 8650.07 8115.84 635.70 o -3 1 1 7207.17 6293.68 406.34 o -2 1 1 3510.30 3529.73 163.35 o -1 1 1 5527.53 6179.78 113.46 o 0 1 1 3091.98 3209.63 40.77 o 1 1 1 7659.97 7364.04 52.04 o 2 1 1 6074.82 6206.35 327.12 o 3 1 1 7131.88 7478.26 188.78 o 4 1 1 363.83 325.02 6.65 o 5 1 1 157.21 92.20 28.46 o 6 1 1 235.91 216.02 9.35 o 7 1 1 185.24 172.70 8.36 o 8 1 1 0.17 2.46 4.19 o 9 1 1 18.85 20.25 6.54 o 10 1 1 3.71 2.19 5.30 o -10 2 1 9.55 18.36 9.94 o -9 2 1 108.65 103.31 9.82 o -8 2 1 153.31 161.81 10.40 o -7 2 1 209.64 219.09 7.92 o -6 2 1 123.71 135.05 5.92 o -5 2 1 3120.90 3000.71 114.70 o -4 2 1 2794.31 2831.96 105.95 o -3 2 1 5979.42 4452.75 986.96 o -2 2 1 10106.16 9912.73 320.84 o -1 2 1 8299.42 8017.29 313.42 o 0 2 1 20393.12 19333.81 360.50 o 1 2 1 22356.48 21476.87 449.81 o 2 2 1 7777.96 7930.78 506.28 o 3 2 1 13220.26 10459.44 1503.55 o 4 2 1 12649.13 12539.85 624.37 o 5 2 1 8003.82 7700.66 217.59 o 6 2 1 6127.27 5937.57 171.86 o 7 2 1 3602.19 3541.67 99.87 o 8 2 1 2205.94 2175.89 61.44 o 9 2 1 804.12 803.53 31.31 o 10 2 1 1171.72 1220.82 45.01 o -10 3 1 332.62 328.09 29.40 o -9 3 1 1990.73 1954.14 61.21 o -8 3 1 3279.81 3226.11 126.87 o -7 3 1 3281.25 3267.14 89.39 o -6 3 1 3546.41 3347.93 76.22 o -5 3 1 5305.01 5292.47 170.62 o -4 3 1 5087.05 4112.38 743.88 o -3 3 1 8298.04 7955.60 126.05 o -2 3 1 23275.98 22992.42 340.73 o -1 3 1 11230.57 10896.61 308.38 o 0 3 1 14534.39 14127.26 167.22 o 1 3 1 6256.62 5987.28 120.44 o 2 3 1 4239.84 4027.19 139.54 o 3 3 1 2104.40 1968.73 73.90 o 4 3 1 1378.31 1344.53 53.27 o 5 3 1 491.87 456.53 20.26 o 6 3 1 3238.95 3184.45 87.87 o 7 3 1 120.59 127.38 13.53 o 8 3 1 41.13 50.10 10.18 o 9 3 1 3.64 10.23 8.66 o 10 3 1 15.66 6.45 9.66 o -9 4 1 0.64 -1.81 8.82 o -8 4 1 36.30 36.81 10.71 o -7 4 1 160.27 158.58 10.73 o -6 4 1 78.70 79.43 9.01 o -5 4 1 531.54 473.32 59.75 o -4 4 1 1430.06 1361.79 37.41 o -3 4 1 1127.28 1058.91 17.50 o -2 4 1 1354.00 1301.75 29.23 o -1 4 1 3528.18 3427.41 99.63 o 0 4 1 1995.10 1895.66 44.24 o 1 4 1 1321.29 1329.47 31.31 o 2 4 1 1710.51 1633.71 39.59 o 3 4 1 3386.80 3431.92 93.76 o 4 4 1 2425.67 2426.83 70.65 o 5 4 1 1592.27 1631.21 60.03 o 6 4 1 2037.02 2038.50 65.24 o 7 4 1 508.76 498.31 11.78 o 8 4 1 255.91 249.48 20.62 o 9 4 1 255.56 263.49 25.46 o -9 5 1 23.59 26.80 14.99 o -8 5 1 0.41 3.54 5.24 o -7 5 1 21.89 36.89 16.13 o -6 5 1 11.57 16.25 6.41 o -5 5 1 19.05 17.28 5.59 o -4 5 1 79.81 72.91 8.81 o -3 5 1 123.37 114.06 10.05 o -2 5 1 37.51 30.89 5.86 o -1 5 1 23.53 16.25 4.75 o 0 5 1 0.84 -2.09 4.50 o 1 5 1 97.46 92.42 8.48 o 2 5 1 81.21 88.24 8.45 o 3 5 1 70.06 56.26 8.29 o 4 5 1 56.25 53.72 8.06 o 5 5 1 40.94 33.77 6.62 o 6 5 1 40.47 35.43 7.23 o 7 5 1 10.40 19.92 6.12 o 8 5 1 26.99 25.68 11.18 o 9 5 1 0.05 1.57 9.65 o -8 6 1 45.08 64.03 10.95 o -7 6 1 13.17 7.40 7.02 o -6 6 1 152.46 143.94 11.82 o -5 6 1 301.21 280.64 16.34 o -4 6 1 812.36 773.44 27.63 o -3 6 1 325.60 309.38 21.65 o -2 6 1 545.14 477.36 20.55 o -1 6 1 816.52 710.63 24.69 o 0 6 1 2932.04 2641.15 64.44 o 1 6 1 1638.27 1540.20 35.48 o 2 6 1 2078.48 1971.46 76.04 o 3 6 1 1664.79 1541.85 95.68 o 4 6 1 657.47 709.09 58.63 o 5 6 1 1500.23 1550.40 48.97 o 6 6 1 673.96 760.82 38.15 o 7 6 1 657.33 718.50 26.34 o 8 6 1 422.83 473.34 36.13 o -7 7 1 818.68 896.36 56.02 o -6 7 1 1081.98 1254.29 128.48 o -5 7 1 1907.15 2116.88 166.38 o -4 7 1 3426.72 3283.03 343.41 o -3 7 1 2022.87 1925.77 130.70 o -2 7 1 1945.86 1752.20 59.24 o -1 7 1 2484.31 2217.64 46.57 o 0 7 1 302.90 338.75 20.19 o 1 7 1 2804.08 2728.93 54.47 o 2 7 1 2267.77 2221.64 91.62 o 3 7 1 1317.96 1321.39 46.68 o 4 7 1 251.66 272.69 21.70 o 5 7 1 359.16 391.36 24.68 o 6 7 1 11.34 16.41 7.24 o 7 7 1 65.21 70.57 14.25 o -6 8 1 159.88 163.02 48.17 o -5 8 1 143.34 156.72 23.72 o -4 8 1 519.24 507.95 57.13 o -3 8 1 263.73 233.35 27.25 o -2 8 1 345.14 337.20 30.55 o -1 8 1 889.14 883.30 35.80 o 0 8 1 1934.56 1889.40 47.38 o 1 8 1 1171.78 1167.06 52.38 o 2 8 1 1549.31 1511.72 105.07 o 3 8 1 1279.15 1356.16 133.46 o 4 8 1 550.43 586.53 35.83 o 5 8 1 836.70 915.26 97.67 o 6 8 1 613.18 685.75 29.16 o -4 9 1 152.40 166.62 24.32 o -3 9 1 268.19 239.14 30.14 o -2 9 1 184.09 197.68 28.15 o -1 9 1 213.54 226.68 25.72 o 0 9 1 116.76 102.69 16.15 o 1 9 1 144.66 144.48 20.72 o 2 9 1 81.88 66.29 18.72 o 3 9 1 113.75 115.15 26.21 o 4 9 1 51.40 47.26 18.93 o -1 10 1 10.49 0.09 12.95 o 0 10 1 12.50 11.99 14.93 o 1 10 1 4.13 5.31 13.33 o -10 0 2 726.21 713.11 44.07 o -9 0 2 994.76 993.52 29.04 o -8 0 2 773.10 791.07 33.34 o -7 0 2 1778.63 1794.24 37.47 o -6 0 2 769.05 849.34 19.18 o -5 0 2 695.70 805.64 15.87 o -4 0 2 302.47 366.93 8.99 o -3 0 2 9084.91 10310.32 329.63 o -2 0 2 4446.55 5329.37 287.31 o -1 0 2 96.73 170.13 11.80 o 0 0 2 550.73 637.39 20.00 o 1 0 2 3331.90 3398.02 34.57 o 2 0 2 9786.17 9833.21 252.54 o 3 0 2 3355.39 3305.21 43.98 o 4 0 2 234.62 242.10 13.05 o 5 0 2 2096.37 2001.12 29.71 o 6 0 2 698.02 634.40 15.99 o 7 0 2 1220.43 1180.90 34.24 o 8 0 2 1212.51 1198.03 43.41 o 9 0 2 952.26 939.21 44.33 o 10 0 2 492.96 490.17 36.79 o -10 1 2 463.61 497.05 24.47 o -9 1 2 1174.04 1196.77 29.82 o -8 1 2 824.17 891.23 24.67 o -7 1 2 2500.91 2364.52 43.04 o -6 1 2 3064.05 2982.23 42.79 o -5 1 2 7508.92 7779.25 128.29 o -4 1 2 9006.46 8261.61 775.72 o -3 1 2 22118.60 22100.20 534.59 o -2 1 2 27502.88 27125.54 1239.93 o -1 1 2 24454.18 25792.55 1291.01 o 0 1 2 1868.32 1957.91 139.56 o 1 1 2 32596.26 30973.50 1927.42 o 2 1 2 16968.04 17582.68 655.03 o 3 1 2 14225.23 14337.14 257.59 o 4 1 2 14259.09 13748.77 124.00 o 5 1 2 4557.55 4305.05 34.27 o 6 1 2 3728.77 3487.16 73.82 o 7 1 2 1587.97 1503.02 31.55 o 8 1 2 743.75 761.50 20.95 o 9 1 2 590.58 599.51 24.81 o 10 1 2 319.77 355.64 17.21 o -10 2 2 8.81 13.93 6.51 o -9 2 2 30.62 30.88 7.37 o -8 2 2 182.84 179.80 15.03 o -7 2 2 190.75 179.66 10.85 o -6 2 2 172.57 174.44 11.00 o -5 2 2 73.02 75.77 8.80 o -4 2 2 1.31 4.17 1.85 o -3 2 2 144.10 173.04 5.95 o -2 2 2 218.62 240.89 9.52 o -1 2 2 0.29 5.91 2.81 o 0 2 2 1660.61 1715.58 45.60 o 1 2 2 706.76 737.88 21.22 o 2 2 2 242.71 306.45 13.20 o 3 2 2 983.72 1174.64 46.93 o 4 2 2 385.89 406.98 7.13 o 5 2 2 114.80 81.04 23.09 o 6 2 2 2.18 0.31 2.33 o 7 2 2 396.79 366.31 12.72 o 8 2 2 13.67 14.73 7.73 o 9 2 2 36.42 21.19 5.70 o 10 2 2 184.56 166.49 18.77 o -10 3 2 1.99 13.44 10.65 o -9 3 2 173.23 179.74 23.20 o -8 3 2 310.64 305.86 14.40 o -7 3 2 176.48 162.93 10.74 o -6 3 2 2058.84 2006.32 50.26 o -5 3 2 517.23 518.94 15.53 o -4 3 2 623.37 616.83 18.41 o -3 3 2 905.25 845.62 18.92 o -2 3 2 4076.65 3918.31 109.76 o -1 3 2 915.00 857.66 32.94 o 0 3 2 3717.97 3507.81 98.99 o 1 3 2 4301.19 4259.45 135.93 o 2 3 2 3753.25 3962.29 164.48 o 3 3 2 335.01 290.87 13.51 o 4 3 2 1105.50 1037.82 78.46 o 5 3 2 608.83 651.48 28.35 o 6 3 2 248.27 270.60 12.99 o 7 3 2 562.41 575.34 25.80 o 8 3 2 344.11 379.05 20.62 o 9 3 2 66.59 78.03 12.95 o 10 3 2 0.33 4.24 8.81 o -9 4 2 44.06 44.91 15.06 o -8 4 2 214.15 233.59 13.95 o -7 4 2 386.89 389.02 18.30 o -6 4 2 2856.02 2833.50 159.68 o -5 4 2 235.09 228.10 14.90 o -4 4 2 628.57 622.79 17.87 o -3 4 2 292.28 309.07 10.41 o -2 4 2 407.96 491.66 14.74 o -1 4 2 7.77 14.13 3.75 o 0 4 2 20.26 21.50 4.49 o 1 4 2 27.15 41.51 9.16 o 2 4 2 15.63 22.22 4.38 o 3 4 2 264.44 278.50 8.93 o 4 4 2 819.16 849.21 15.77 o 5 4 2 686.77 716.45 24.28 o 6 4 2 2241.95 2354.97 54.47 o 7 4 2 263.56 289.63 14.29 o 8 4 2 227.29 231.48 20.11 o 9 4 2 69.87 57.80 12.26 o -9 5 2 601.34 667.39 43.54 o -8 5 2 1073.34 1054.21 30.60 o -7 5 2 1923.15 1935.64 108.43 o -6 5 2 3738.13 4103.88 198.06 o -5 5 2 2510.90 2442.55 69.68 o -4 5 2 5878.56 5534.41 147.77 o -3 5 2 6519.77 6165.27 135.16 o -2 5 2 10061.89 9982.92 295.70 o -1 5 2 11054.52 10421.11 280.44 o 0 5 2 9948.77 9293.30 198.42 o 1 5 2 9470.80 9149.68 197.13 o 2 5 2 10985.65 10604.00 189.41 o 3 5 2 6606.85 6453.79 312.78 o 4 5 2 3642.34 3634.59 105.54 o 5 5 2 2540.52 2715.47 131.21 o 6 5 2 2986.93 3119.77 138.36 o 7 5 2 1612.53 1717.00 59.90 o 8 5 2 650.30 692.45 21.12 o 9 5 2 698.76 779.74 39.08 o -8 6 2 208.98 214.59 18.27 o -7 6 2 163.47 166.79 18.16 o -6 6 2 104.47 125.18 11.84 o -5 6 2 383.66 402.57 18.54 o -4 6 2 97.65 107.33 13.33 o -3 6 2 169.48 149.14 18.34 o -2 6 2 206.61 210.92 16.48 o -1 6 2 75.67 70.82 10.41 o 0 6 2 302.96 298.24 17.61 o 1 6 2 14.53 17.42 6.68 o 2 6 2 196.86 196.85 16.01 o 3 6 2 159.70 187.37 20.00 o 4 6 2 100.10 118.09 13.79 o 5 6 2 54.49 68.81 9.16 o 6 6 2 504.22 522.55 24.26 o 7 6 2 251.98 264.75 17.27 o 8 6 2 180.90 204.16 24.51 o -7 7 2 43.01 28.80 11.03 o -6 7 2 64.55 58.52 12.36 o -5 7 2 122.64 100.73 20.39 o -4 7 2 195.73 176.81 31.54 o -3 7 2 48.60 56.09 13.69 o -2 7 2 215.40 225.92 21.62 o -1 7 2 134.71 141.81 15.56 o 0 7 2 256.23 264.29 19.47 o 1 7 2 128.10 136.47 15.16 o 2 7 2 329.84 330.68 23.12 o 3 7 2 136.63 117.75 18.26 o 4 7 2 66.07 77.71 15.19 o 5 7 2 108.84 91.01 15.22 o 6 7 2 30.08 31.82 8.50 o 7 7 2 24.67 12.88 9.77 o -6 8 2 7.99 9.41 9.39 o -5 8 2 42.70 33.53 11.88 o -4 8 2 0.20 -1.06 8.16 o -3 8 2 36.71 31.48 12.73 o -2 8 2 17.74 11.71 10.43 o -1 8 2 71.44 68.31 12.54 o 0 8 2 29.58 26.40 10.23 o 1 8 2 43.30 25.95 9.64 o 2 8 2 6.26 4.74 9.46 o 3 8 2 83.29 84.44 17.50 o 4 8 2 2.27 6.18 9.19 o 5 8 2 16.53 11.54 9.35 o 6 8 2 62.32 85.84 15.45 o -4 9 2 718.33 774.29 43.03 o -3 9 2 861.55 813.24 108.71 o -2 9 2 915.42 958.35 50.31 o -1 9 2 1243.51 1230.57 75.39 o 0 9 2 750.85 784.45 34.09 o 1 9 2 915.10 935.66 49.26 o 2 9 2 1214.58 1270.82 109.25 o 3 9 2 786.63 749.19 76.33 o 4 9 2 473.54 507.72 35.35 o -10 1 3 0.45 2.29 5.81 o -9 1 3 0.11 5.20 5.54 o -8 1 3 13.02 16.67 3.83 o -7 1 3 115.29 66.91 21.77 o -6 1 3 146.88 153.26 7.15 o -5 1 3 1367.74 1387.30 21.71 o -4 1 3 2226.31 2392.28 47.48 o -3 1 3 2575.21 2665.00 90.83 o -2 1 3 4346.29 4752.49 110.72 o -1 1 3 10991.68 11510.50 353.19 o 0 1 3 637.07 740.70 34.35 o 1 1 3 9175.54 8856.81 301.94 o 2 1 3 10784.51 10795.32 343.74 o 3 1 3 5112.92 5099.09 156.25 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