#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204929.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_2204929_Fobs loop_ _publ_author_name 'Fan, Sai-Rong' 'Zhu, Long-Guan' _publ_section_title ; Poly[[tris(di-2-pyridylamine)tris(\m-5-sulfonatosalicylato)tricopper(II)] trihydrate] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m174 _journal_page_last m176 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.650 _cell_angle_gamma 90.000 _cell_length_a 11.3447 _cell_length_b 13.4618 _cell_length_c 29.9104 _exptl_crystal_F_000 2420.00 _reflns_d_resolution_high 0.7801 _[local]_cod_data_source_file nc6010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd24459 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 632.79 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2 0 0 66777.88 77870.65 7142.09 o 4 0 0 410.50 549.95 82.58 o 6 0 0 149523.86 153497.33 7363.72 o 8 0 0 5250.77 4399.15 419.11 o 10 0 0 38.90 91.15 153.47 o 12 0 0 2433.01 2510.01 482.99 o 14 0 0 1118.88 809.41 345.11 o 1 1 0 33952.13 35748.12 4699.07 o 3 1 0 395165.38 425140.47 22354.78 o 5 1 0 3027.99 3473.16 155.85 o 7 1 0 4572.40 4636.30 140.58 o 9 1 0 7463.86 6858.31 394.12 o 11 1 0 499.34 433.78 168.68 o 13 1 0 502.30 636.70 220.67 o 0 2 0 43214.93 40509.22 583.49 o 2 2 0 49658.24 56376.93 6886.57 o 4 2 0 182.24 259.16 51.34 o 6 2 0 12769.69 14610.61 831.85 o 8 2 0 723.77 497.70 102.18 o 10 2 0 21.89 34.53 103.15 o 12 2 0 662.07 500.76 183.38 o 14 2 0 248.78 246.59 179.70 o 1 3 0 555.74 393.79 31.29 o 3 3 0 4725.94 4688.61 570.25 o 5 3 0 189.57 279.74 64.16 o 7 3 0 10327.19 10506.39 455.26 o 9 3 0 10008.90 9321.88 557.81 o 11 3 0 1869.69 1929.34 226.53 o 13 3 0 93.67 26.10 122.31 o 0 4 0 115121.05 109473.12 3100.90 o 2 4 0 20768.94 21581.82 953.69 o 4 4 0 5433.24 6581.69 1074.27 o 6 4 0 25980.04 25568.81 1404.19 o 8 4 0 8890.62 8814.37 973.48 o 10 4 0 137.30 83.24 90.81 o 12 4 0 678.24 730.88 207.52 o 1 5 0 20.22 99.56 22.36 o 3 5 0 19288.59 18612.74 845.59 o 5 5 0 349.57 329.71 188.71 o 7 5 0 2635.00 2831.85 191.51 o 9 5 0 7084.09 6731.03 401.51 o 11 5 0 89.57 125.64 96.79 o 13 5 0 558.24 592.19 210.94 o 0 6 0 6509.22 4587.35 370.82 o 2 6 0 657.82 949.95 80.30 o 4 6 0 2151.11 2029.73 113.90 o 6 6 0 22841.28 24748.58 1071.64 o 8 6 0 1246.83 1501.58 195.27 o 10 6 0 1395.11 1737.01 211.96 o 12 6 0 1500.76 1619.20 455.73 o 1 7 0 660.66 678.56 75.49 o 3 7 0 21134.54 20121.93 1044.18 o 5 7 0 3516.76 3604.62 162.23 o 7 7 0 690.55 720.49 107.75 o 9 7 0 9092.48 9784.58 591.44 o 11 7 0 969.13 944.70 177.45 o 13 7 0 320.42 143.34 200.21 o 0 8 0 10032.82 10068.71 236.03 o 2 8 0 2128.04 1720.31 128.79 o 4 8 0 2395.20 2069.30 161.34 o 6 8 0 4287.46 4525.49 364.81 o 8 8 0 3257.61 3478.79 240.70 o 10 8 0 268.21 392.54 136.82 o 12 8 0 48.28 74.01 183.07 o 1 9 0 5817.88 5201.34 328.75 o 3 9 0 28606.65 28046.49 521.63 o 5 9 0 311.43 319.45 93.54 o 7 9 0 328.41 265.64 98.50 o 9 9 0 3254.37 3550.54 277.94 o 11 9 0 41.38 136.96 158.96 o 0 10 0 8558.34 8344.90 579.59 o 2 10 0 6705.20 6052.19 361.07 o 4 10 0 2014.44 2165.26 258.21 o 6 10 0 7568.85 7196.65 422.78 o 8 10 0 216.16 276.77 113.78 o 10 10 0 594.15 725.18 163.00 o 1 11 0 82.44 94.53 106.37 o 3 11 0 40158.90 36911.89 924.50 o 5 11 0 146.29 231.77 130.00 o 7 11 0 1249.35 1473.01 267.59 o 9 11 0 4727.18 4752.05 417.74 o 11 11 0 129.70 371.59 287.46 o 0 12 0 11159.72 10987.35 737.74 o 2 12 0 1713.41 1673.28 254.98 o 4 12 0 61.74 136.74 121.44 o 6 12 0 7062.52 6516.60 444.15 o 8 12 0 837.33 769.76 211.74 o 10 12 0 671.22 776.59 236.68 o 1 13 0 6907.79 7711.74 471.25 o 3 13 0 1004.58 1152.07 235.64 o 5 13 0 2959.57 2908.77 355.85 o 7 13 0 10713.15 9313.46 560.22 o 9 13 0 0.08 13.10 146.06 o 0 14 0 724.11 631.01 280.45 o 2 14 0 688.38 875.43 216.56 o 4 14 0 732.26 651.96 299.15 o 6 14 0 470.65 538.65 200.01 o 8 14 0 45.00 29.76 146.45 o 1 15 0 296.20 347.32 183.57 o 3 15 0 10284.30 10647.25 1218.00 o 5 15 0 368.56 415.65 191.10 o 7 15 0 220.71 238.70 176.86 o 0 16 0 11037.02 11641.73 928.60 o 2 16 0 1034.58 1160.32 265.60 o 4 16 0 28.88 19.08 152.10 o 1 17 0 1162.66 1076.03 267.05 o -13 1 1 94.57 -16.47 139.73 o -11 1 1 702.23 942.40 215.80 o -9 1 1 45.09 14.56 91.95 o -7 1 1 40.70 39.61 30.92 o -5 1 1 1389.90 1520.52 84.97 o -3 1 1 178.36 221.36 31.23 o -1 1 1 688.48 665.31 78.29 o 1 1 1 49134.95 48765.84 3487.76 o 3 1 1 28484.48 29604.57 1240.69 o 5 1 1 1408.42 1503.46 120.31 o 7 1 1 12497.65 12340.18 456.97 o 9 1 1 816.28 782.70 176.57 o 11 1 1 52.92 3.80 113.31 o 13 1 1 2010.28 1968.09 333.75 o -14 2 1 51.45 101.00 147.26 o -12 2 1 2723.98 2705.81 467.80 o -10 2 1 2742.04 2350.62 284.14 o -8 2 1 3565.50 3295.73 267.63 o -6 2 1 23873.81 24828.33 1542.71 o -4 2 1 1921.19 1582.77 133.81 o -2 2 1 46996.30 52468.82 7373.07 o 0 2 1 35419.43 35669.77 1418.30 o 2 2 1 30125.47 29917.44 1841.46 o 4 2 1 6796.53 6602.43 468.91 o 6 2 1 18359.25 17896.52 958.12 o 8 2 1 2478.50 2825.28 194.18 o 10 2 1 6228.31 6136.39 400.41 o 12 2 1 610.64 685.47 214.73 o 14 2 1 566.76 398.64 192.56 o -13 3 1 60.08 7.16 119.07 o -11 3 1 808.41 727.79 154.03 o -9 3 1 4601.24 4347.89 240.74 o -7 3 1 1656.78 1671.24 152.48 o -5 3 1 8150.68 8149.94 503.61 o -3 3 1 28858.62 29722.08 4292.81 o -1 3 1 14811.26 16779.04 704.34 o 1 3 1 3294.39 3902.41 180.50 o 3 3 1 49002.02 50887.41 3167.04 o 5 3 1 2585.11 2861.78 195.27 o 7 3 1 12542.35 12074.16 896.81 o 9 3 1 16.32 97.22 76.63 o 11 3 1 28.13 13.96 89.69 o 13 3 1 3587.86 3429.58 404.92 o -14 4 1 207.36 302.26 269.54 o -12 4 1 819.48 711.66 206.71 o -10 4 1 474.06 459.80 119.63 o -8 4 1 7417.31 7141.70 538.46 o -6 4 1 660.37 692.06 103.46 o -4 4 1 209.13 180.13 117.29 o -2 4 1 36988.77 40530.10 1440.54 o 2 4 1 5825.08 6362.46 311.19 o 4 4 1 26395.39 25851.29 1316.13 o 6 4 1 2.25 36.11 49.62 o 8 4 1 245.64 337.68 95.63 o 10 4 1 7823.79 7681.58 509.08 o 12 4 1 53.54 21.73 93.45 o -13 5 1 19.37 62.32 135.51 o -11 5 1 108.63 87.32 96.74 o -9 5 1 3157.95 3491.82 264.35 o -7 5 1 2604.56 2750.38 353.91 o -5 5 1 95.63 108.53 51.84 o -3 5 1 13015.44 13404.78 645.83 o -1 5 1 38.20 132.37 34.99 o 1 5 1 23176.56 24721.88 1036.61 o 3 5 1 2500.32 2738.78 157.08 o 5 5 1 2621.20 2426.41 258.04 o 7 5 1 580.75 868.71 129.92 o 9 5 1 1345.07 1421.70 181.83 o 11 5 1 781.88 908.40 173.97 o 13 5 1 3.58 -93.80 105.26 o -12 6 1 96.73 126.20 182.29 o -10 6 1 759.85 845.10 161.23 o -8 6 1 2007.57 1909.27 186.93 o -6 6 1 2707.48 2437.74 175.02 o -4 6 1 9395.18 9413.65 389.97 o -2 6 1 20400.54 21149.24 426.94 o 0 6 1 22025.10 21666.46 549.32 o 2 6 1 450.82 482.21 53.44 o 4 6 1 12045.83 13838.77 713.16 o 6 6 1 17779.79 18071.66 970.98 o 8 6 1 19.09 29.95 62.47 o 10 6 1 153.15 168.80 104.06 o 12 6 1 3.85 57.25 98.32 o -13 7 1 0.95 96.60 190.86 o -11 7 1 92.86 98.63 116.57 o -9 7 1 4220.83 4458.11 272.99 o -7 7 1 6447.05 6525.50 305.62 o -5 7 1 1061.13 1068.79 103.16 o -3 7 1 4928.62 4047.61 207.57 o -1 7 1 23059.06 22512.57 565.28 o 1 7 1 440.83 345.35 42.50 o 3 7 1 6930.47 6931.80 231.07 o 5 7 1 245.85 243.38 61.60 o 7 7 1 1451.77 1433.05 139.79 o 9 7 1 967.06 1043.93 143.01 o 11 7 1 589.19 648.98 194.30 o 13 7 1 752.16 566.35 299.15 o -12 8 1 279.38 106.73 184.63 o -10 8 1 615.34 674.17 147.85 o -8 8 1 2037.06 2290.80 221.48 o -6 8 1 4454.67 4276.28 233.11 o -4 8 1 6129.16 6213.25 450.10 o -2 8 1 30347.15 28794.51 742.49 o 0 8 1 2387.88 2183.85 114.65 o 2 8 1 855.74 781.48 66.52 o 4 8 1 20738.61 18768.89 1319.26 o 6 8 1 21.18 142.08 78.22 o 8 8 1 3.84 17.87 71.05 o 10 8 1 6855.50 7038.16 632.45 o 12 8 1 131.47 -0.78 170.61 o -11 9 1 757.60 771.23 211.19 o -9 9 1 5550.98 5605.86 650.37 o -7 9 1 2904.55 2821.49 234.48 o -5 9 1 825.05 693.00 121.22 o -3 9 1 48727.70 46205.22 1518.94 o -1 9 1 23938.61 23341.95 641.49 o 1 9 1 1909.26 1841.42 214.87 o 3 9 1 27662.07 25274.92 807.48 o 5 9 1 14369.54 13820.87 410.03 o 7 9 1 620.07 755.02 140.81 o 9 9 1 3106.46 3122.79 295.92 o 11 9 1 2556.75 2448.97 305.06 o -10 10 1 5.83 -6.07 97.54 o -8 10 1 602.19 632.71 140.81 o -6 10 1 398.27 484.69 118.18 o -4 10 1 761.18 714.47 167.00 o -2 10 1 11503.92 11826.33 492.31 o 0 10 1 1196.14 1328.20 204.64 o 2 10 1 3609.27 3456.29 280.19 o 4 10 1 9204.00 9176.14 453.06 o 6 10 1 319.97 283.44 132.67 o 8 10 1 983.37 1053.13 173.77 o 10 10 1 471.66 431.59 147.36 o -11 11 1 254.41 161.26 243.06 o -9 11 1 3286.51 3311.84 377.61 o -7 11 1 1673.12 1792.16 280.08 o -5 11 1 8930.78 8682.10 466.56 o -3 11 1 5226.73 5288.40 842.12 o -1 11 1 10055.51 9648.48 470.96 o 1 11 1 12209.25 11645.43 513.94 o 3 11 1 11.93 107.05 112.82 o 5 11 1 1579.85 1642.70 261.38 o 7 11 1 1794.91 1830.86 284.66 o 9 11 1 730.74 900.39 228.75 o 11 11 1 26.05 38.95 229.81 o -10 12 1 27.88 179.18 241.50 o -8 12 1 396.15 469.73 179.54 o -6 12 1 1834.87 1989.40 300.83 o -4 12 1 295.39 318.74 144.03 o -2 12 1 2351.42 2533.95 305.60 o 0 12 1 59.33 187.11 119.23 o 2 12 1 49.02 125.33 106.21 o 4 12 1 1382.97 1622.03 265.56 o 6 12 1 1398.96 1413.72 261.10 o 8 12 1 393.25 470.98 188.20 o 10 12 1 1953.07 2174.80 352.78 o -9 13 1 2323.31 2819.77 388.62 o -7 13 1 11.72 141.51 147.34 o -5 13 1 73.41 168.03 134.66 o -3 13 1 5508.49 6044.13 425.50 o -1 13 1 461.12 613.38 180.68 o 1 13 1 302.57 302.14 139.04 o 3 13 1 4869.81 4876.06 534.02 o 5 13 1 2643.18 2558.98 342.84 o 7 13 1 2903.80 3404.18 401.83 o 9 13 1 524.21 479.84 202.86 o -8 14 1 3305.17 3197.97 407.24 o -6 14 1 2038.90 2708.27 558.56 o -4 14 1 32.99 3.02 115.52 o -2 14 1 1481.49 1777.88 288.50 o 0 14 1 6715.44 6903.50 464.92 o 2 14 1 2196.02 2623.39 352.94 o 4 14 1 2832.07 3246.81 386.10 o 6 14 1 2137.08 2115.58 336.22 o 8 14 1 366.13 340.14 184.06 o -7 15 1 527.01 588.79 243.06 o -5 15 1 4297.70 4256.61 451.11 o -3 15 1 106.48 123.10 149.91 o -1 15 1 1301.55 1249.35 260.05 o 1 15 1 6512.16 7083.00 492.34 o 3 15 1 391.70 413.77 181.47 o 5 15 1 16.07 25.33 142.00 o 7 15 1 3074.03 2981.38 413.66 o -4 16 1 96.77 -39.65 129.32 o -2 16 1 355.49 510.68 202.29 o 0 16 1 204.36 145.69 150.18 o 2 16 1 75.60 130.24 161.43 o 4 16 1 347.85 317.13 186.99 o -1 17 1 1361.93 1549.52 310.87 o 1 17 1 357.22 280.79 176.25 o -14 0 2 569.99 546.10 288.24 o -12 0 2 2456.98 2260.73 456.51 o -10 0 2 13853.83 12672.38 792.27 o -8 0 2 1125.78 1289.99 150.74 o -6 0 2 31.32 45.45 47.12 o -4 0 2 124494.96 126305.30 6685.19 o -2 0 2 33499.14 39586.00 1688.02 o 2 0 2 231701.02 262054.88 20931.98 o 4 0 2 86149.69 96254.43 7216.88 o 6 0 2 39.93 -19.48 84.91 o 8 0 2 14782.26 13153.03 712.03 o 10 0 2 851.10 721.38 270.32 o 12 0 2 166.20 357.57 239.16 o 14 0 2 246.36 215.01 243.06 o -13 1 2 140.40 97.58 145.82 o -11 1 2 1826.27 2169.75 298.96 o -9 1 2 1233.29 1247.48 210.42 o -7 1 2 3115.35 3220.58 133.07 o -5 1 2 35952.61 38515.52 1425.98 o -3 1 2 88774.91 94804.97 5748.00 o -1 1 2 28967.71 31170.80 1329.40 o 1 1 2 113891.45 129465.59 5854.75 o 3 1 2 40636.75 40587.32 1885.25 o 5 1 2 35434.37 37967.30 892.01 o 7 1 2 1112.87 1269.28 142.47 o 9 1 2 6345.85 5786.99 368.33 o 11 1 2 169.85 203.69 141.04 o 13 1 2 525.16 626.63 219.69 o -14 2 2 246.54 189.84 170.72 o -12 2 2 60.83 18.65 126.65 o -10 2 2 141.43 252.30 135.77 o -8 2 2 7557.63 7180.44 578.00 o -6 2 2 2010.89 2312.50 168.33 o -4 2 2 11257.99 13247.48 749.09 o -2 2 2 81.57 303.12 49.70 o 0 2 2 1278.41 1498.62 91.31 o 2 2 2 23832.27 25693.48 1335.93 o 4 2 2 48103.49 50939.95 2358.11 o 6 2 2 27628.92 27169.83 1619.28 o 8 2 2 99.83 149.55 74.90 o 10 2 2 290.17 152.13 114.84 o 12 2 2 662.09 531.79 193.91 o 14 2 2 516.42 227.97 171.82 o -13 3 2 5.48 -39.29 121.05 o -11 3 2 82.72 92.75 109.57 o -9 3 2 238.39 341.48 81.37 o -7 3 2 5403.27 5611.70 355.94 o -5 3 2 47603.11 49110.33 3392.50 o -3 3 2 1075.76 1907.04 228.79 o -1 3 2 1068.43 1143.50 65.22 o 1 3 2 27676.57 29784.82 1270.48 o 3 3 2 2311.29 1934.91 165.58 o 5 3 2 576.82 778.13 110.56 o 7 3 2 152.20 256.17 77.70 o 9 3 2 509.95 655.55 133.57 o 11 3 2 851.67 968.82 178.66 o 13 3 2 231.33 278.81 175.61 o -14 4 2 0.20 28.08 132.67 o -12 4 2 1374.69 1305.74 256.19 o -10 4 2 6229.15 6104.52 473.16 o -8 4 2 428.65 449.66 100.36 o -6 4 2 10099.80 10312.59 654.62 o -4 4 2 15085.74 12890.29 1553.17 o -2 4 2 3278.87 3255.99 221.17 o 0 4 2 6514.93 6040.24 149.35 o 2 4 2 17537.05 17253.85 858.15 o 4 4 2 2105.77 1832.11 116.36 o 6 4 2 3490.19 3438.86 392.33 o 8 4 2 3828.43 3785.26 229.94 o 10 4 2 59.75 216.61 104.46 o 12 4 2 277.41 260.91 124.37 o -13 5 2 365.07 523.26 199.57 o -11 5 2 1108.53 1074.51 226.11 o -9 5 2 2077.49 2245.82 243.50 o -7 5 2 11994.04 11851.24 1192.95 o -5 5 2 6680.51 6145.61 552.32 o -3 5 2 5453.24 5948.17 357.92 o -1 5 2 3559.87 2889.69 120.75 o 1 5 2 17851.30 14776.36 465.17 o 3 5 2 267.82 314.70 50.93 o 5 5 2 7543.13 7298.67 308.11 o 7 5 2 20789.80 19964.95 1193.24 o 9 5 2 2628.38 2383.75 220.70 o 11 5 2 349.47 422.31 128.59 o 13 5 2 863.55 1056.99 243.91 o -12 6 2 324.85 296.81 215.01 o -10 6 2 1569.13 1655.64 201.17 o -8 6 2 7141.13 7244.09 300.32 o -6 6 2 1244.78 1458.32 122.09 o -4 6 2 5711.21 5629.94 466.40 o -2 6 2 1660.03 2936.36 245.92 o 0 6 2 1091.07 1571.91 92.63 o 2 6 2 5960.34 5534.57 212.18 o 4 6 2 27324.48 27647.79 1398.82 o 6 6 2 573.77 506.91 97.51 o 8 6 2 69.46 50.97 66.54 o 10 6 2 4232.02 4160.13 282.43 o 12 6 2 1094.84 1313.90 209.77 o -13 7 2 132.60 207.22 196.31 o -11 7 2 174.92 54.89 111.21 o -9 7 2 1171.63 1255.71 174.38 o -7 7 2 7915.83 7997.13 395.67 o -5 7 2 2631.41 2784.93 138.86 o -3 7 2 8232.33 8500.63 346.55 o -1 7 2 6168.60 4614.66 279.40 o 1 7 2 7427.71 7502.32 182.16 o 3 7 2 5587.91 5792.81 306.30 o 5 7 2 6835.79 6748.56 292.72 o 7 7 2 31.64 102.51 56.76 o 9 7 2 2146.65 1886.74 209.19 o 11 7 2 1870.79 2038.69 309.85 o 13 7 2 220.01 130.88 222.80 o -12 8 2 400.87 300.70 213.45 o -10 8 2 3024.18 2942.55 268.03 o -8 8 2 2789.94 3002.05 277.92 o -6 8 2 5.76 43.16 65.75 o -4 8 2 4363.43 4801.29 222.21 o -2 8 2 8696.45 8568.31 496.73 o 0 8 2 81.68 326.05 61.41 o 2 8 2 1058.88 1205.76 84.72 o 4 8 2 3816.72 3750.04 204.33 o 6 8 2 482.77 548.85 113.14 o 8 8 2 623.97 675.55 137.77 o 10 8 2 11.47 93.69 101.37 o 12 8 2 2.30 81.72 141.41 o -11 9 2 110.80 3.90 160.48 o -9 9 2 1004.56 1085.10 174.49 o -7 9 2 10873.86 10490.34 534.15 o -5 9 2 782.91 721.43 122.71 o -3 9 2 2602.27 2382.25 170.21 o -1 9 2 27728.72 27313.38 691.31 o 1 9 2 872.68 814.34 155.03 o 3 9 2 229.66 118.16 92.06 o 5 9 2 731.40 792.01 128.63 o 7 9 2 1810.66 1694.36 197.47 o 9 9 2 302.06 354.21 121.20 o 11 9 2 199.23 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