#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/70/2017080.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_2017080_Fobs loop_ _publ_author_name 'Koner, Rajesh' 'Goldberg, Israel' _publ_section_title ; The coordination polymers poly[\m-4,4'-bipyridyl-di-\m-formato-copper(II)] and catena-poly[[[diaqua(1-benzofuran-2,3-dicarboxylato)copper(II)]-\m-1,2-di-4-pyridylethane] dihydrate] ; _journal_coeditor_code BM3078 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m185 _journal_page_last m189 _journal_volume 65 _journal_year 2009 _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 110.982 _cell_angle_gamma 90.000 _cell_length_a 13.3333 _cell_length_b 15.1250 _cell_length_c 11.9108 _exptl_crystal_F_000 1084.00 _reflns_d_resolution_high 0.7603 _[local]_cod_data_source_file bm3078IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound ra21' _shelx_refln_list_code 4 _shelx_F_calc_maximum 303.88 _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+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 2 0 0 1.54 35.25 5.12 o 3 0 0 8029.71 8042.88 175.97 o 4 0 0 8998.96 8370.29 185.80 o 5 0 0 44.67 58.11 16.79 o 6 0 0 2997.42 3252.93 102.10 o 7 0 0 159.22 219.06 25.98 o 8 0 0 3114.08 3290.34 114.51 o 9 0 0 1035.66 1095.28 63.80 o 10 0 0 59.91 50.26 28.08 o 11 0 0 7292.92 8401.81 334.43 o 12 0 0 908.94 989.75 84.47 o 13 0 0 276.72 250.70 51.24 o 14 0 0 3263.74 4187.41 253.92 o 15 0 0 1455.08 1642.67 216.22 o 16 0 0 8.06 233.55 146.76 o 2 1 0 6185.83 5702.99 111.78 o 3 1 0 997.01 869.14 25.35 o 4 1 0 2286.15 2515.07 51.77 o 5 1 0 4382.77 4279.23 92.32 o 6 1 0 19465.18 19930.37 320.71 o 7 1 0 184.63 170.63 13.48 o 8 1 0 541.04 568.98 27.90 o 9 1 0 1641.20 1942.62 59.18 o 10 1 0 1367.85 1508.79 60.16 o 11 1 0 224.06 151.41 25.41 o 12 1 0 2184.32 2370.47 102.22 o 13 1 0 3333.76 3647.01 164.21 o 14 1 0 291.68 290.30 45.73 o 15 1 0 221.09 192.88 53.08 o 16 1 0 388.32 259.49 70.97 o 0 2 0 6751.31 5715.99 153.54 o 1 2 0 11593.54 10531.74 187.22 o 2 2 0 35.56 73.46 8.26 o 3 2 0 2787.67 2746.27 63.15 o 4 2 0 4183.87 3772.81 82.46 o 5 2 0 4765.60 4223.13 80.53 o 6 2 0 5670.96 6409.87 110.24 o 7 2 0 4195.44 4313.09 97.21 o 8 2 0 2190.19 2188.10 54.74 o 9 2 0 23.50 27.55 13.54 o 10 2 0 2708.82 2879.53 94.19 o 11 2 0 124.39 142.23 27.10 o 12 2 0 288.81 296.19 33.17 o 13 2 0 278.96 266.19 34.83 o 14 2 0 1635.22 1945.67 121.47 o 15 2 0 362.00 409.63 73.84 o 16 2 0 55.86 28.46 47.39 o 1 3 0 290.21 235.15 11.61 o 2 3 0 4987.56 4436.00 89.42 o 3 3 0 9976.30 9195.86 178.25 o 4 3 0 1374.66 1187.13 34.39 o 5 3 0 4129.62 4245.52 89.72 o 6 3 0 3764.76 3728.53 81.96 o 7 3 0 48.81 48.81 12.50 o 8 3 0 4908.13 5125.74 105.98 o 9 3 0 3086.30 3468.41 93.24 o 10 3 0 39.61 54.00 15.67 o 11 3 0 303.22 255.08 29.15 o 12 3 0 852.32 913.30 54.08 o 13 3 0 1768.84 1848.22 90.28 o 14 3 0 230.37 135.74 36.91 o 15 3 0 727.95 721.73 93.39 o 16 3 0 861.63 1014.81 109.65 o 0 4 0 92344.34 86467.09 1599.19 o 1 4 0 901.99 1250.81 32.88 o 2 4 0 74.75 99.64 10.66 o 3 4 0 3211.37 2987.67 65.84 o 4 4 0 9908.77 9344.99 176.35 o 5 4 0 460.39 390.35 20.41 o 6 4 0 37.57 50.77 15.70 o 7 4 0 128.52 108.41 16.50 o 8 4 0 380.61 358.39 22.15 o 9 4 0 123.65 132.57 17.45 o 10 4 0 794.01 640.90 41.82 o 11 4 0 538.35 579.70 31.48 o 12 4 0 296.61 314.23 23.19 o 13 4 0 144.96 184.85 34.15 o 14 4 0 1882.26 2157.62 124.70 o 15 4 0 1068.76 1263.01 118.65 o 16 4 0 8.46 6.84 54.03 o 1 5 0 12232.71 11849.25 191.07 o 2 5 0 6346.65 5896.96 113.65 o 3 5 0 553.38 451.75 20.50 o 4 5 0 92.56 119.42 13.15 o 5 5 0 1371.18 1226.58 38.56 o 6 5 0 10132.93 10999.54 205.76 o 7 5 0 26.83 62.14 14.37 o 8 5 0 1132.20 1212.16 43.15 o 9 5 0 1828.04 2059.64 64.04 o 10 5 0 3517.00 3889.98 109.47 o 11 5 0 20.59 33.44 23.87 o 12 5 0 1392.38 1538.35 62.11 o 13 5 0 1556.20 1706.05 61.13 o 14 5 0 54.64 39.90 38.27 o 15 5 0 168.39 150.58 65.46 o 0 6 0 2648.54 2253.00 70.26 o 1 6 0 6289.94 5617.54 110.92 o 2 6 0 250.35 293.23 16.50 o 3 6 0 2595.52 2400.74 57.34 o 4 6 0 557.89 452.49 22.69 o 5 6 0 5275.41 5334.82 108.11 o 6 6 0 1427.45 1623.21 51.30 o 7 6 0 4518.87 4918.41 113.47 o 8 6 0 3904.62 4263.47 112.37 o 9 6 0 144.74 163.50 22.90 o 10 6 0 372.77 426.51 31.28 o 11 6 0 603.16 560.81 35.87 o 12 6 0 3.46 -17.21 30.27 o 13 6 0 393.46 428.65 33.50 o 14 6 0 664.64 674.45 82.25 o 15 6 0 36.73 55.80 62.73 o 1 7 0 702.05 604.82 24.55 o 2 7 0 4077.14 3896.41 83.79 o 3 7 0 372.19 303.95 18.01 o 4 7 0 1077.96 1167.05 36.46 o 5 7 0 2195.81 2337.09 61.58 o 6 7 0 1544.53 1591.46 48.07 o 7 7 0 1556.00 1518.18 53.64 o 8 7 0 990.81 1065.87 46.09 o 9 7 0 1773.59 2009.94 72.54 o 10 7 0 73.11 102.39 22.63 o 11 7 0 1948.67 2199.39 74.25 o 12 7 0 1455.10 1673.50 68.98 o 13 7 0 578.68 506.75 58.11 o 14 7 0 4.35 15.40 42.00 o 15 7 0 363.33 256.74 78.88 o 0 8 0 5288.99 4796.08 140.63 o 1 8 0 5493.55 5314.74 107.90 o 2 8 0 124.91 145.13 16.59 o 3 8 0 2901.51 3118.88 71.12 o 4 8 0 4890.90 5015.44 112.14 o 5 8 0 379.25 321.60 24.08 o 6 8 0 46.73 43.90 15.73 o 7 8 0 2999.81 3239.19 84.24 o 8 8 0 1826.18 2113.08 68.03 o 9 8 0 2393.07 2494.39 89.39 o 10 8 0 315.83 311.80 38.89 o 11 8 0 675.78 685.21 41.44 o 12 8 0 294.69 342.93 39.51 o 13 8 0 52.82 112.40 36.49 o 14 8 0 740.83 809.31 90.10 o 1 9 0 643.14 606.54 23.72 o 2 9 0 5011.13 4998.41 107.07 o 3 9 0 27.26 -1.48 14.90 o 4 9 0 4.97 27.19 17.42 o 5 9 0 1463.09 1474.25 48.90 o 6 9 0 4571.49 4875.05 122.56 o 7 9 0 342.40 274.09 27.37 o 8 9 0 1334.45 1323.67 56.36 o 9 9 0 542.15 548.63 37.08 o 10 9 0 544.34 558.35 41.47 o 11 9 0 156.86 98.60 31.78 o 12 9 0 342.29 299.74 36.93 o 13 9 0 338.10 351.25 38.71 o 14 9 0 1.72 19.55 50.71 o 0 10 0 529.20 496.71 34.51 o 1 10 0 1468.82 1530.26 48.49 o 2 10 0 70.18 50.03 18.99 o 3 10 0 2316.81 2669.26 71.14 o 4 10 0 2562.95 2460.12 71.71 o 5 10 0 3972.85 4394.83 104.97 o 6 10 0 223.77 220.07 27.07 o 7 10 0 1482.75 1474.25 59.47 o 8 10 0 387.78 397.87 32.26 o 9 10 0 560.72 520.79 39.27 o 10 10 0 72.01 80.71 27.52 o 11 10 0 588.40 626.17 57.70 o 12 10 0 449.36 411.70 45.41 o 13 10 0 1.43 14.87 48.04 o 14 10 0 279.73 295.60 66.29 o 1 11 0 790.09 766.81 37.17 o 2 11 0 2766.45 2758.92 75.94 o 3 11 0 2.04 20.50 18.07 o 4 11 0 275.11 300.34 23.87 o 5 11 0 152.18 154.82 23.55 o 6 11 0 114.33 103.81 24.20 o 7 11 0 28.93 16.65 22.90 o 8 11 0 205.94 145.55 29.47 o 9 11 0 36.83 8.56 23.96 o 10 11 0 533.30 484.51 40.90 o 11 11 0 206.64 136.96 42.71 o 12 11 0 45.66 61.84 33.56 o 13 11 0 395.16 408.24 75.79 o 0 12 0 241.43 211.98 30.57 o 1 12 0 88.06 67.95 21.56 o 2 12 0 136.73 144.30 19.84 o 3 12 0 393.86 448.11 31.34 o 4 12 0 21.73 45.52 19.28 o 5 12 0 36.06 24.23 20.32 o 6 12 0 21.39 2.34 22.42 o 7 12 0 75.09 27.90 24.91 o 8 12 0 43.79 43.45 23.37 o 9 12 0 454.44 499.79 46.18 o 10 12 0 101.70 41.64 37.32 o 11 12 0 153.20 210.98 49.49 o 12 12 0 0.41 42.09 52.69 o 13 12 0 49.99 -24.23 80.80 o 1 13 0 6.55 8.86 21.62 o 2 13 0 853.93 899.82 44.40 o 3 13 0 103.63 103.81 19.99 o 4 13 0 116.61 81.63 24.88 o 5 13 0 10.03 4.71 20.97 o 6 13 0 98.76 86.04 27.13 o 7 13 0 38.65 49.55 29.32 o 8 13 0 520.04 493.66 44.37 o 9 13 0 16.10 52.99 33.59 o 10 13 0 132.20 95.55 38.03 o 11 13 0 297.32 329.66 70.61 o 12 13 0 146.09 200.61 64.36 o 0 14 0 30.60 32.85 25.83 o 1 14 0 103.37 68.54 22.21 o 2 14 0 361.56 345.48 31.99 o 3 14 0 44.93 65.99 25.44 o 4 14 0 0.96 -2.67 27.31 o 5 14 0 398.52 429.36 37.08 o 6 14 0 5.47 -6.22 29.65 o 7 14 0 2.17 1.18 28.94 o 8 14 0 10.43 -7.40 34.06 o 9 14 0 0.01 -0.89 31.54 o 10 14 0 0.39 1.18 37.76 o 11 14 0 26.88 20.97 54.68 o 1 15 0 321.13 291.48 31.72 o 2 15 0 542.25 502.10 42.41 o 3 15 0 22.65 31.66 21.68 o 4 15 0 94.84 73.46 22.72 o 5 15 0 60.76 61.58 31.34 o 6 15 0 30.41 29.59 25.83 o 7 15 0 13.80 -28.11 27.01 o 8 15 0 6.95 16.65 34.95 o 9 15 0 11.25 -6.22 46.21 o 10 15 0 134.99 150.14 49.35 o 0 16 0 1121.12 1156.50 88.98 o 1 16 0 799.42 852.97 54.29 o 2 16 0 213.64 176.06 35.63 o 3 16 0 347.73 279.84 39.16 o 4 16 0 48.40 64.87 30.21 o 5 16 0 36.82 48.81 30.54 o 6 16 0 0.41 -18.66 39.10 o 7 16 0 13.73 88.62 39.87 o 8 16 0 1.48 68.54 57.55 o 9 16 0 0.34 -13.06 61.07 o 1 17 0 0.08 5.63 32.61 o 2 17 0 46.55 74.64 36.88 o 3 17 0 25.24 24.23 51.83 o 4 17 0 0.06 74.05 50.06 o 5 17 0 21.52 16.35 38.27 o 6 17 0 6.87 14.22 40.87 o 7 17 0 108.56 80.09 60.07 o 8 17 0 19.82 74.94 46.77 o 0 18 0 18.12 303.33 119.31 o 1 18 0 10.55 7.40 43.24 o 2 18 0 2.97 86.04 46.95 o 3 18 0 0.25 3.26 58.08 o 4 18 0 82.89 5.01 41.35 o 5 18 0 353.39 401.31 71.71 o 6 18 0 268.59 197.71 76.95 o 1 19 0 0.74 -22.24 50.97 o 2 19 0 106.95 58.11 56.42 o 3 19 0 9.05 -26.66 62.73 o 4 19 0 119.36 140.60 62.05 o -16 1 1 55.20 16.65 49.55 o -15 1 1 298.19 359.04 71.09 o -14 1 1 0.55 2.96 29.03 o -13 1 1 36.08 -2.34 27.43 o -12 1 1 7.81 35.25 23.49 o -11 1 1 396.55 487.56 38.00 o -10 1 1 191.92 138.59 23.90 o -9 1 1 148.75 123.99 19.55 o -8 1 1 16.91 -3.58 15.43 o -7 1 1 77.80 100.32 17.92 o -6 1 1 440.84 546.23 16.88 o -5 1 1 303.16 376.87 15.37 o -4 1 1 76.89 66.26 13.45 o -3 1 1 2828.50 2798.85 61.90 o -2 1 1 571.90 578.04 16.56 o -1 1 1 6306.16 4390.27 102.63 o 0 1 1 863.33 462.80 27.40 o 1 1 1 2510.50 2542.76 46.86 o 2 1 1 3347.85 3355.83 59.83 o 3 1 1 136.00 126.30 10.84 o 4 1 1 3803.59 3753.79 82.25 o 5 1 1 657.60 673.57 25.00 o 6 1 1 313.70 453.23 20.53 o 7 1 1 966.32 1018.09 29.65 o 8 1 1 88.14 76.74 14.48 o 9 1 1 350.03 346.75 28.20 o 10 1 1 1124.29 1212.16 52.72 o 11 1 1 2657.21 2800.65 107.46 o 12 1 1 19.61 -5.89 23.64 o 13 1 1 0.15 -2.67 27.31 o 14 1 1 10.07 54.00 38.21 o 15 1 1 0.22 39.45 46.50 o -16 2 1 58.10 9.18 66.32 o -15 2 1 0.60 20.79 39.39 o -14 2 1 114.38 91.55 33.91 o -13 2 1 18.66 -6.84 25.56 o -12 2 1 9.60 2.67 24.02 o -11 2 1 7.41 -10.93 21.62 o -10 2 1 13.89 16.65 17.53 o -9 2 1 146.87 108.76 22.24 o -8 2 1 53.77 77.04 14.19 o -7 2 1 343.56 348.67 18.01 o -6 2 1 2169.69 2220.42 56.78 o -5 2 1 5870.31 6194.01 127.33 o -4 2 1 15.25 2.67 10.07 o -3 2 1 821.65 971.41 32.20 o -2 2 1 13.55 37.97 8.71 o -1 2 1 2360.35 2532.36 51.95 o 0 2 1 844.52 915.40 22.93 o 1 2 1 306.18 285.05 10.46 o 2 2 1 3.80 39.45 8.86 o 3 2 1 5853.92 5468.91 109.44 o 4 2 1 992.07 1080.53 28.29 o 5 2 1 239.45 214.00 15.11 o 6 2 1 6.72 17.48 13.68 o 7 2 1 1096.21 1210.97 44.31 o 8 2 1 546.73 531.04 24.58 o 9 2 1 837.32 782.12 30.80 o 10 2 1 1199.23 1185.94 40.31 o 11 2 1 140.51 127.84 26.86 o 12 2 1 30.54 35.04 26.48 o 13 2 1 1.33 -39.90 31.10 o 14 2 1 1.02 -39.69 40.76 o 15 2 1 27.92 18.07 58.08 o -16 3 1 110.23 -5.89 65.81 o -15 3 1 669.12 626.17 83.56 o -14 3 1 277.91 185.33 44.52 o -13 3 1 5.41 11.49 32.79 o -12 3 1 39.01 40.55 27.19 o -11 3 1 2904.94 2955.77 104.79 o -10 3 1 26.96 37.11 12.17 o -9 3 1 672.90 733.81 27.96 o -8 3 1 428.33 426.51 21.33 o -7 3 1 16.65 -1.75 15.91 o -6 3 1 3465.23 3560.23 78.05 o -5 3 1 5658.89 5504.60 114.92 o -4 3 1 4588.31 4454.37 96.50 o -3 3 1 40.72 48.34 12.20 o -2 3 1 2338.60 2148.03 49.46 o -1 3 1 165.49 181.12 11.11 o 0 3 1 8836.04 8506.24 149.19 o 1 3 1 4161.10 4054.84 78.90 o 2 3 1 2159.18 2287.41 49.37 o 3 3 1 189.99 156.54 13.77 o 4 3 1 1530.64 1430.95 39.07 o 5 3 1 1706.83 2034.71 43.48 o 6 3 1 2431.49 2610.91 56.28 o 7 3 1 33.33 34.03 12.65 o 8 3 1 19.49 8.86 16.62 o 9 3 1 0.65 -15.94 16.50 o 10 3 1 354.44 349.98 24.47 o 11 3 1 16.65 13.30 16.32 o 12 3 1 138.95 80.71 30.30 o 13 3 1 78.88 80.39 32.73 o 14 3 1 35.53 87.64 44.16 o 15 3 1 13.36 24.23 45.23 o -16 4 1 745.38 777.32 103.64 o -15 4 1 16.20 -18.07 43.90 o -14 4 1 54.13 51.00 38.83 o -13 4 1 204.17 164.83 38.45 o -12 4 1 22.54 18.07 21.65 o -11 4 1 1267.82 1356.43 43.10 o -10 4 1 373.03 386.29 25.03 o -9 4 1 8.67 4.41 14.45 o -8 4 1 1304.78 1195.45 44.04 o -7 4 1 465.76 379.54 23.46 o -6 4 1 3.12 12.44 12.74 o -5 4 1 6177.97 6551.19 130.95 o -4 4 1 4147.50 4167.39 86.67 o -3 4 1 1123.28 1258.13 36.64 o -2 4 1 1816.79 2048.72 46.74 o -1 4 1 6174.25 6104.94 115.63 o 0 4 1 29324.35 28707.90 437.38 o 1 4 1 1570.31 1328.68 33.88 o 2 4 1 947.55 919.55 26.09 o 3 4 1 50.01 46.68 10.34 o 4 4 1 209.06 167.94 14.28 o 5 4 1 38.94 23.72 14.57 o 6 4 1 2065.23 2022.32 54.17 o 7 4 1 1859.84 2002.24 50.83 o 8 4 1 552.12 578.04 26.48 o 9 4 1 1582.07 1457.11 53.88 o 10 4 1 66.70 39.69 21.03 o 11 4 1 942.04 807.35 42.06 o 12 4 1 105.90 49.79 17.74 o 13 4 1 98.94 47.15 28.14 o 14 4 1 323.67 177.89 42.24 o 15 4 1 64.75 38.80 52.54 o -16 5 1 3.83 -46.21 57.55 o -15 5 1 200.18 212.99 67.32 o -14 5 1 350.33 269.00 45.17 o -13 5 1 23.95 18.07 25.74 o -12 5 1 39.93 57.88 15.19 o -11 5 1 430.39 442.30 29.68 o -10 5 1 663.03 689.74 31.63 o -9 5 1 18.73 33.44 20.50 o -8 5 1 443.57 476.21 30.03 o 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