#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/69/2236959.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_2236959_Fobs loop_ _publ_author_name 'Qiblawi, Sultan H.' 'LaDuca, Robert L.' _publ_section_title ; catena-Poly[[aquabis[N-(pyridin-3-yl)isonicotinamide-\kN^1^]copper(II)]-\m-fumarato-\k^2^O^1^:O^4^] ; _journal_coeditor_code LH5556 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1514 _journal_volume 68 _journal_year 2012 _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 118.686 _cell_angle_gamma 90.000 _cell_length_a 29.8541 _cell_length_b 5.3535 _cell_length_c 17.3528 _exptl_crystal_F_000 1220.00 _reflns_d_resolution_high 0.8299 _[local]_cod_data_source_file lh5556Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 428.88 _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 4 0 0 39236.45 41809.50 397.13 o 6 0 0 68965.20 72203.60 672.42 o 8 0 0 106836.43 111022.59 1016.79 o 10 0 0 28856.71 28457.96 366.26 o 12 0 0 61121.11 61944.40 572.07 o 14 0 0 24078.62 23265.78 296.01 o 16 0 0 10579.32 9807.67 187.05 o 18 0 0 6394.07 5878.29 152.88 o 20 0 0 6120.06 5742.25 159.19 o 22 0 0 2035.02 2028.71 128.34 o 24 0 0 6657.85 6691.67 233.42 o 26 0 0 1066.27 1082.60 128.48 o 28 0 0 2311.12 2142.37 260.56 o 30 0 0 2512.20 2255.55 172.63 o 1 1 0 29969.72 30933.86 205.25 o 3 1 0 30935.29 31965.25 234.85 o 5 1 0 2282.75 1994.71 47.93 o 7 1 0 7545.81 7693.32 102.03 o 9 1 0 3140.50 2950.31 63.47 o 11 1 0 14598.21 14447.72 156.56 o 13 1 0 16419.72 16407.67 179.19 o 15 1 0 3078.08 2663.31 73.79 o 17 1 0 3567.43 3508.32 88.29 o 19 1 0 606.29 679.97 51.46 o 21 1 0 2536.95 2799.79 127.51 o 23 1 0 4276.00 4900.32 155.97 o 25 1 0 78.12 105.58 53.35 o 27 1 0 2626.50 2846.20 136.77 o 29 1 0 2269.23 2246.77 154.02 o 31 1 0 941.72 982.71 126.61 o 0 2 0 12829.61 13875.18 330.00 o 2 2 0 19509.44 19496.25 182.53 o 4 2 0 32977.30 34859.55 286.94 o 6 2 0 1834.65 1304.58 49.00 o 8 2 0 7802.52 7380.92 115.05 o 10 2 0 7799.19 8305.30 167.31 o 12 2 0 5297.48 5427.51 110.20 o 14 2 0 5716.29 5449.04 169.67 o 16 2 0 6483.30 6744.26 136.11 o 18 2 0 99.96 85.82 41.51 o 20 2 0 648.84 675.01 78.67 o 22 2 0 65.83 81.78 52.73 o 24 2 0 3078.12 3460.29 237.32 o 26 2 0 268.39 402.28 122.20 o 28 2 0 722.59 844.46 133.35 o 30 2 0 247.46 254.98 107.10 o 1 3 0 8322.46 8084.29 128.27 o 3 3 0 6332.42 6193.69 103.32 o 5 3 0 7578.61 7070.15 111.80 o 7 3 0 5746.91 5726.54 103.34 o 9 3 0 555.39 501.28 44.58 o 11 3 0 2266.96 2363.36 142.05 o 13 3 0 5397.07 5169.32 138.15 o 15 3 0 1557.41 1444.00 85.71 o 17 3 0 1425.04 1471.85 107.17 o 19 3 0 15.11 -14.35 47.19 o 21 3 0 1570.63 1560.69 187.27 o 23 3 0 623.84 518.51 133.70 o 25 3 0 2264.93 2692.55 468.53 o 27 3 0 127.82 132.30 114.44 o 0 4 0 318.96 291.44 57.81 o 2 4 0 4118.99 4233.55 124.00 o 4 4 0 27.11 0.88 33.12 o 6 4 0 1204.73 1188.65 98.75 o 8 4 0 1223.01 1212.47 84.01 o 10 4 0 942.28 897.51 80.46 o 12 4 0 176.66 176.99 52.96 o 14 4 0 544.39 565.86 97.49 o 16 4 0 1639.13 1783.12 119.36 o 18 4 0 662.67 938.85 178.73 o 20 4 0 161.59 104.20 77.41 o 22 4 0 10.49 133.14 105.17 o 24 4 0 269.59 593.54 153.36 o 1 5 0 3406.19 3482.09 152.97 o 3 5 0 8116.54 7893.62 222.51 o 5 5 0 5736.74 5698.78 232.28 o 7 5 0 1559.28 2065.60 152.64 o 9 5 0 5376.44 5224.20 228.24 o 11 5 0 2063.81 2490.42 185.97 o 13 5 0 1680.35 1867.98 159.99 o 15 5 0 1448.03 1733.58 129.32 o 17 5 0 1622.03 1867.49 135.66 o 19 5 0 1041.51 1000.91 123.56 o 0 6 0 19.55 71.05 136.33 o 2 6 0 680.23 723.55 157.24 o 4 6 0 3044.07 3107.89 358.22 o 6 6 0 150.33 127.45 87.32 o 8 6 0 382.35 222.70 120.83 o 10 6 0 962.50 1004.17 145.82 o -31 1 1 38.48 2.39 74.99 o -29 1 1 3.41 -15.34 62.30 o -27 1 1 863.30 816.89 101.12 o -25 1 1 1.48 13.95 45.99 o -23 1 1 2102.38 2148.04 117.44 o -21 1 1 325.13 227.15 38.83 o -19 1 1 5933.44 5688.94 116.54 o -17 1 1 2737.16 2946.59 80.91 o -15 1 1 29.81 12.94 20.93 o -13 1 1 1165.87 1220.23 57.05 o -11 1 1 2167.85 2237.03 62.90 o -9 1 1 558.16 566.61 33.53 o -7 1 1 81.81 94.56 18.11 o -5 1 1 1774.08 1951.82 41.99 o -3 1 1 268.13 248.94 21.23 o -1 1 1 12806.78 13231.55 144.58 o 1 1 1 707.54 717.78 30.82 o 3 1 1 4897.47 5154.17 73.61 o 5 1 1 196.12 186.83 23.08 o 7 1 1 1970.65 2039.52 55.69 o 9 1 1 408.34 397.78 33.82 o 11 1 1 1092.06 1047.08 60.91 o 13 1 1 208.40 151.89 29.33 o 15 1 1 57.16 49.79 26.52 o 17 1 1 19.80 1.31 26.59 o 19 1 1 282.75 266.39 81.61 o 21 1 1 293.11 270.20 56.43 o 23 1 1 1325.41 1306.66 98.96 o 25 1 1 816.86 778.23 114.88 o 27 1 1 462.36 309.64 72.60 o 29 1 1 5.41 62.45 70.51 o -30 2 1 22.49 147.62 95.70 o -28 2 1 1139.35 1235.33 188.97 o -26 2 1 330.61 188.83 104.26 o -24 2 1 579.80 387.52 111.37 o -22 2 1 1719.07 1714.25 164.77 o -20 2 1 1436.98 1341.34 78.41 o -18 2 1 144.77 96.73 35.35 o -16 2 1 1289.59 1363.42 68.22 o -14 2 1 252.54 141.99 45.77 o -12 2 1 438.75 428.05 37.96 o -10 2 1 3242.39 3570.91 85.06 o -8 2 1 5388.16 5678.70 93.99 o -6 2 1 18.54 6.37 15.53 o -4 2 1 1093.32 1068.60 39.77 o -2 2 1 235.17 247.81 25.39 o 0 2 1 1403.81 1549.23 45.68 o 2 2 1 3305.11 3431.77 71.95 o 4 2 1 15278.21 15784.33 190.39 o 6 2 1 1802.99 2093.44 62.93 o 8 2 1 5325.75 5247.93 107.20 o 10 2 1 5009.78 5309.19 118.36 o 12 2 1 1365.90 1341.16 61.51 o 14 2 1 1157.43 1184.75 64.63 o 16 2 1 5795.82 5758.33 129.26 o 18 2 1 2341.08 2428.44 118.27 o 20 2 1 1869.66 1751.98 112.69 o 22 2 1 2405.75 2620.99 137.80 o 24 2 1 748.97 592.00 139.67 o 26 2 1 661.78 673.35 125.22 o 28 2 1 235.20 249.59 124.47 o -27 3 1 74.27 -72.45 89.01 o -25 3 1 129.73 -7.37 81.99 o -23 3 1 2.63 9.72 82.41 o -21 3 1 915.02 734.78 90.90 o -19 3 1 911.06 1003.42 116.99 o -17 3 1 582.77 512.50 73.45 o -15 3 1 117.56 43.15 42.49 o -13 3 1 1338.78 1246.71 73.44 o -11 3 1 634.68 732.99 55.51 o -9 3 1 2222.13 2365.88 104.34 o -7 3 1 4229.16 4427.37 87.01 o -5 3 1 5416.74 5594.14 96.69 o -3 3 1 34.68 28.22 22.69 o -1 3 1 576.21 555.50 46.46 o 1 3 1 2622.33 2966.61 72.77 o 3 3 1 1839.46 2003.94 63.80 o 5 3 1 244.87 242.94 33.42 o 7 3 1 40.45 20.19 24.04 o 9 3 1 82.06 44.07 27.09 o 11 3 1 680.26 668.13 54.39 o 13 3 1 14.83 -27.59 30.67 o 15 3 1 1415.46 1455.80 88.44 o 17 3 1 308.68 239.23 65.78 o 19 3 1 4997.35 5240.40 276.11 o 21 3 1 68.66 41.19 79.01 o 23 3 1 427.53 346.80 121.52 o 25 3 1 44.60 160.37 112.48 o 27 3 1 184.74 20.16 102.36 o -24 4 1 7.75 55.01 90.03 o -22 4 1 317.14 312.33 84.24 o -20 4 1 221.95 115.15 63.29 o -18 4 1 75.78 -45.10 45.10 o -16 4 1 111.11 91.41 53.20 o -14 4 1 655.73 668.64 93.17 o -12 4 1 19.30 32.96 42.17 o -10 4 1 520.25 452.78 62.53 o -8 4 1 108.91 104.38 39.85 o -6 4 1 126.03 99.35 37.58 o -4 4 1 628.68 641.77 70.05 o -2 4 1 24.92 56.78 34.33 o 0 4 1 3436.35 3806.36 118.18 o 2 4 1 200.20 185.46 41.41 o 4 4 1 956.89 1073.46 67.04 o 6 4 1 2.52 18.82 31.18 o 8 4 1 107.49 136.45 39.22 o 10 4 1 1898.44 1696.76 85.32 o 12 4 1 281.86 335.66 80.10 o 14 4 1 1025.24 1048.49 104.61 o 16 4 1 263.29 251.16 68.01 o 18 4 1 2.11 -62.61 62.61 o 20 4 1 2.00 6.68 89.37 o 22 4 1 37.92 118.00 109.76 o -19 5 1 19.03 -48.33 60.72 o -17 5 1 215.03 203.92 71.31 o -15 5 1 12.29 22.52 57.43 o -13 5 1 1414.94 1285.76 109.87 o -11 5 1 452.27 488.93 86.01 o -9 5 1 207.88 229.25 69.61 o -7 5 1 162.60 61.28 61.59 o -5 5 1 576.84 334.62 138.16 o -3 5 1 9848.10 9717.05 297.08 o -1 5 1 223.16 276.53 64.96 o 1 5 1 1764.42 1597.21 115.27 o 3 5 1 103.27 32.25 50.15 o 5 5 1 1279.58 1250.90 133.09 o 7 5 1 16.40 15.36 62.27 o 9 5 1 1995.29 1786.36 155.88 o 11 5 1 404.71 331.20 81.66 o 13 5 1 2149.87 2067.47 177.94 o 15 5 1 130.81 107.90 65.15 o 17 5 1 441.60 191.27 84.11 o 19 5 1 70.38 -1.69 89.03 o -12 6 1 340.81 212.22 103.60 o -10 6 1 1013.02 945.87 142.71 o -8 6 1 32.00 40.73 79.76 o -6 6 1 321.63 299.25 104.62 o -4 6 1 1053.09 1085.01 146.31 o -2 6 1 427.49 625.40 164.18 o 0 6 1 4320.90 4603.02 355.24 o 2 6 1 393.42 229.63 194.90 o 4 6 1 3.46 -32.88 96.75 o 6 6 1 104.71 139.11 86.46 o 8 6 1 1345.67 1804.04 366.38 o 10 6 1 1235.57 1406.17 206.70 o -32 0 2 1046.68 1748.42 576.06 o -30 0 2 3085.52 2928.08 178.03 o -28 0 2 678.46 828.84 137.43 o -26 0 2 57.17 29.23 59.17 o -24 0 2 5226.27 5254.57 212.58 o -22 0 2 38.03 -31.96 31.96 o -20 0 2 4450.03 4428.59 135.35 o -18 0 2 320.85 387.95 71.04 o -16 0 2 18793.23 18369.51 473.23 o -14 0 2 2821.84 2440.53 98.59 o -12 0 2 4172.93 3784.29 201.06 o -10 0 2 33.09 28.54 25.64 o -8 0 2 599.96 782.76 51.40 o -6 0 2 9917.56 10073.47 142.83 o -4 0 2 19164.50 20447.69 187.69 o -2 0 2 25884.45 26098.71 254.54 o 0 0 2 16154.24 16366.57 243.87 o 2 0 2 2039.20 2435.15 83.43 o 4 0 2 420.70 401.86 42.83 o 6 0 2 11744.07 10955.59 187.31 o 8 0 2 2316.76 2100.85 65.11 o 10 0 2 81833.47 84388.48 832.90 o 12 0 2 977.70 1269.97 65.13 o 14 0 2 4640.25 4452.92 139.42 o 16 0 2 1716.03 1499.69 103.80 o 18 0 2 8963.01 8826.22 338.32 o 20 0 2 670.57 703.25 119.38 o 22 0 2 258.21 261.44 75.52 o 24 0 2 1173.63 1528.70 140.30 o 26 0 2 3690.55 3870.01 252.51 o 28 0 2 282.33 388.49 129.31 o -31 1 2 1082.70 1252.72 151.01 o -29 1 2 13.00 84.34 65.89 o -27 1 2 4285.76 4716.59 196.78 o -25 1 2 81.66 65.99 52.40 o -23 1 2 37.02 22.27 33.03 o -21 1 2 27.71 -26.14 26.14 o -19 1 2 47.68 -5.90 24.81 o -17 1 2 2005.44 2045.08 67.62 o -15 1 2 20.55 18.63 20.95 o -13 1 2 246.54 158.03 26.04 o -11 1 2 271.82 380.06 30.16 o -9 1 2 838.87 949.11 43.93 o -7 1 2 608.05 832.40 30.07 o -5 1 2 4655.07 4518.07 76.26 o -3 1 2 103137.41 103946.69 720.36 o -1 1 2 2393.30 2655.49 49.03 o 1 1 2 29.87 16.30 16.21 o 3 1 2 6790.95 7317.09 117.49 o 5 1 2 10145.09 10032.19 119.12 o 7 1 2 14097.58 13589.16 151.54 o 9 1 2 15050.76 15652.71 188.69 o 11 1 2 17623.20 17443.99 197.35 o 13 1 2 9717.96 9710.72 146.66 o 15 1 2 3124.42 2726.87 82.54 o 17 1 2 6681.21 6544.75 163.62 o 19 1 2 706.30 740.27 74.79 o 21 1 2 5393.30 5222.16 162.14 o 23 1 2 535.51 706.37 81.75 o 25 1 2 2563.14 2618.05 147.55 o 27 1 2 393.91 364.85 78.20 o 29 1 2 755.21 530.23 92.71 o -30 2 2 718.17 515.56 144.56 o -28 2 2 1689.07 1486.16 196.75 o -26 2 2 3691.75 4018.22 312.03 o -24 2 2 2716.49 2988.39 215.65 o -22 2 2 36.41 18.73 44.05 o -20 2 2 3408.94 3316.34 116.57 o -18 2 2 3700.71 3541.02 122.23 o -16 2 2 6360.91 6472.58 126.42 o -14 2 2 7480.88 7479.81 127.08 o -12 2 2 790.55 576.78 40.57 o -10 2 2 4478.52 4067.64 75.53 o -8 2 2 2088.52 2023.90 63.20 o -6 2 2 13034.68 13287.41 158.16 o -4 2 2 23911.72 23343.88 241.29 o -2 2 2 8571.18 8462.38 120.50 o 0 2 2 7702.36 7060.25 102.87 o 2 2 2 22303.53 22464.05 228.07 o 4 2 2 22063.93 22380.19 221.48 o 6 2 2 1881.67 1777.34 60.79 o 8 2 2 12596.98 11703.12 159.71 o 10 2 2 13475.23 13485.40 195.65 o 12 2 2 10902.34 10716.84 165.50 o 14 2 2 14513.23 14297.27 202.83 o 16 2 2 226.75 251.15 65.85 o 18 2 2 2792.47 2741.97 128.51 o 20 2 2 4155.19 4601.16 172.62 o 22 2 2 2058.35 2094.51 132.65 o 24 2 2 754.38 764.92 105.68 o 26 2 2 2140.75 2372.78 204.89 o 28 2 2 779.91 584.98 132.52 o -29 3 2 1878.59 2024.73 306.27 o -27 3 2 2470.36 2404.04 221.01 o -25 3 2 867.99 915.78 206.42 o -23 3 2 3071.94 3318.84 240.57 o -21 3 2 461.14 620.82 107.99 o -19 3 2 7027.61 7249.48 211.06 o -17 3 2 2590.96 2696.71 209.81 o -15 3 2 6502.33 6876.06 190.12 o -13 3 2 1426.87 1377.30 82.14 o -11 3 2 10289.02 10366.60 168.93 o -9 3 2 1507.04 1315.50 62.22 o -7 3 2 9712.59 10271.34 190.33 o -5 3 2 8157.39 8041.07 120.63 o -3 3 2 11392.91 11406.11 152.70 o -1 3 2 8865.90 8819.72 166.96 o 1 3 2 24523.47 25013.22 234.33 o 3 3 2 2193.18 1977.65 69.89 o 5 3 2 14250.02 14274.56 188.80 o 7 3 2 5958.86 5358.27 114.90 o 9 3 2 10242.09 9966.51 163.64 o 11 3 2 6721.68 6684.23 152.86 o 13 3 2 12509.53 12195.28 196.36 o 15 3 2 3533.27 3783.61 128.71 o 17 3 2 2899.23 3135.84 167.86 o 19 3 2 659.22 549.61 124.92 o 21 3 2 3364.46 3403.54 240.32 o 23 3 2 2386.54 2584.33 294.75 o 25 3 2 1742.26 1738.65 228.76 o -26 4 2 143.95 60.37 91.23 o -24 4 2 239.50 202.62 87.86 o -22 4 2 4017.31 3962.51 168.15 o -20 4 2 160.50 196.17 65.70 o -18 4 2 1164.11 1437.50 147.59 o -16 4 2 330.87 359.65 65.57 o -14 4 2 2083.70 2238.20 115.16 o -12 4 2 338.54 308.57 58.56 o -10 4 2 1016.96 1015.02 84.57 o -8 4 2 2813.79 3200.25 306.05 o -6 4 2 3296.05 3348.60 158.78 o -4 4 2 505.16 492.85 58.01 o -2 4 2 4803.64 4625.80 130.18 o 0 4 2 12790.08 12573.89 216.85 o 2 4 2 1309.54 1343.05 73.04 o 4 4 2 7078.20 6644.75 213.83 o 6 4 2 2860.62 2789.31 133.25 o 8 4 2 7501.06 7103.78 171.21 o 10 4 2 4276.49 4247.38 195.06 o 12 4 2 9395.19 9254.64 244.94 o 14 4 2 925.42 1224.60 177.38 o 16 4 2 4799.91 5093.39 369.10 o 18 4 2 4359.09 4884.21 387.88 o 20 4 2 10.58 -83.01 83.01 o 22 4 2 1881.02 1833.44 227.18 o -21 5 2 1463.10 1665.03 152.68 o -19 5 2 2247.14 2220.58 143.75 o -17 5 2 951.92 1038.73 107.82 o -15 5 2 799.91 822.02 96.05 o -13 5 2 1790.94 1820.14 137.85 o -11 5 2 4082.37 4135.24 180.36 o -9 5 2 1068.14 1141.50 113.08 o -7 5 2 3118.04 3139.51 236.70 o -5 5 2 2545.24 2598.71 194.32 o -3 5 2 1694.80 1515.48 261.70 o -1 5 2 2511.74 2840.43 166.52 o 1 5 2 6729.82 6533.86 314.47 o 3 5 2 755.28 1002.37 100.79 o 5 5 2 2034.82 2060.22 125.09 o 7 5 2 3429.05 3593.49 192.09 o 9 5 2 1669.18 1895.76 154.63 o 11 5 2 1256.93 1422.03 148.46 o 13 5 2 2714.29 2498.35 154.86 o 15 5 2 2553.31 2633.29 194.92 o 17 5 2 400.49 506.88 119.26 o -12 6 2 559.03 398.27 107.51 o -10 6 2 105.93 -2.40 81.50 o -8 6 2 542.58 653.36 123.48 o -6 6 2 990.16 855.33 133.81 o -4 6 2 579.65 607.59 116.19 o -2 6 2 207.19 75.40 82.34 o 0 6 2 1094.33 792.06 168.13 o 2 6 2 3001.79 2803.10 244.22 o 4 6 2 383.42 435.95 144.60 o 6 6 2 2205.18 2543.77 348.52 o 8 6 2 999.50 831.07 139.61 o -33 1 3 6.87 121.16 89.45 o -31 1 3 300.30 326.10 105.53 o -29 1 3 105.45 176.61 80.52 o -27 1 3 242.83 206.45 76.66 o -25 1 3 182.21 135.01 44.50 o -23 1 3 82.56 50.46 32.15 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