#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/11/2231175.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_2231175_Fobs loop_ _publ_author_name 'Xu, Qian' _publ_section_title ; catena-Poly[[bis(1H-imidazole-\kN^3^)copper(II)]-\m-benzene-1,4-dicarboxylato-\k^2^O^1^:O^4^] ; _journal_coeditor_code JH2303 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1014 _journal_volume 67 _journal_year 2011 _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 116.650 _cell_angle_gamma 90.000 _cell_length_a 21.4347 _cell_length_b 5.2740 _cell_length_c 14.1642 _exptl_crystal_F_000 740.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file jh2303Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.99 _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 24.29 30.52 2.17 o 6 0 0 384.10 505.89 11.97 o 8 0 0 1460.39 1102.95 27.35 o 10 0 0 16306.15 15695.20 384.21 o 12 0 0 4738.79 4463.08 130.06 o 14 0 0 5619.60 4977.76 386.98 o 16 0 0 1289.01 1065.65 93.70 o 18 0 0 636.84 641.03 44.07 o 20 0 0 390.58 428.46 38.31 o 22 0 0 2280.76 2409.78 145.17 o 24 0 0 1055.75 975.16 137.51 o 1 1 0 10523.39 11099.62 182.16 o 3 1 0 3663.44 3605.66 114.86 o 5 1 0 1614.54 1435.74 32.89 o 7 1 0 1509.69 1306.19 39.05 o 9 1 0 13440.52 13744.84 253.56 o 11 1 0 10436.23 10338.84 210.76 o 13 1 0 4977.12 4943.39 132.54 o 15 1 0 1006.06 1100.33 39.77 o 17 1 0 4386.88 4401.89 118.52 o 19 1 0 1068.37 957.37 45.12 o 21 1 0 1367.69 1376.65 81.95 o 23 1 0 1024.09 1007.37 61.51 o 0 2 0 17448.74 18632.40 491.30 o 2 2 0 4974.21 4753.80 74.82 o 4 2 0 9619.57 9644.22 161.19 o 6 2 0 5959.59 5981.25 91.73 o 8 2 0 10145.06 9978.03 254.26 o 10 2 0 6417.85 6434.13 137.26 o 12 2 0 4126.08 4518.28 107.05 o 14 2 0 2832.51 2928.74 92.07 o 16 2 0 363.23 363.33 21.18 o 18 2 0 1100.84 1270.38 48.59 o 20 2 0 465.36 458.17 25.44 o 22 2 0 464.66 458.53 59.88 o 1 3 0 301.52 265.37 9.91 o 3 3 0 4896.65 4951.58 104.82 o 5 3 0 8833.82 8911.43 164.45 o 7 3 0 4498.70 4420.19 98.00 o 9 3 0 6387.46 6563.71 126.99 o 11 3 0 52.54 68.46 8.41 o 13 3 0 1672.56 1613.46 50.37 o 15 3 0 1784.89 1753.78 58.17 o 17 3 0 2588.81 2469.29 85.07 o 19 3 0 2753.66 2770.38 267.62 o 21 3 0 87.27 83.02 31.74 o 0 4 0 1594.63 1653.31 76.41 o 2 4 0 3510.95 3786.85 86.01 o 4 4 0 3312.95 3187.44 73.17 o 6 4 0 3212.72 3338.74 85.61 o 8 4 0 4820.36 4999.62 125.10 o 10 4 0 52.85 56.05 6.92 o 12 4 0 90.81 143.85 17.79 o 14 4 0 702.06 770.62 41.75 o 16 4 0 2056.00 2248.51 100.67 o 18 4 0 2284.12 2462.42 115.71 o 20 4 0 321.13 262.89 33.66 o 1 5 0 1410.93 1495.63 45.61 o 3 5 0 903.26 872.76 30.49 o 5 5 0 2133.71 2198.09 88.27 o 7 5 0 924.54 936.68 38.97 o 9 5 0 1135.23 1275.27 59.00 o 11 5 0 276.25 270.16 25.52 o 13 5 0 619.68 721.63 45.71 o 15 5 0 614.55 597.90 44.78 o 17 5 0 577.65 524.67 54.43 o 0 6 0 244.77 258.36 35.74 o 2 6 0 128.04 140.40 17.16 o 4 6 0 894.62 859.77 44.24 o 6 6 0 736.29 741.79 47.47 o 8 6 0 368.08 424.71 37.53 o 10 6 0 919.59 820.05 54.77 o -25 1 1 61.70 74.00 19.64 o -23 1 1 23.93 25.37 21.10 o -21 1 1 73.95 76.20 14.72 o -19 1 1 3.67 26.84 7.88 o -17 1 1 538.96 503.97 20.90 o -15 1 1 413.83 409.41 20.40 o -13 1 1 70.13 82.34 8.87 o -11 1 1 975.45 1114.67 26.93 o -9 1 1 3742.03 4073.58 75.57 o -7 1 1 1672.57 1920.08 52.53 o -5 1 1 165.85 183.55 5.88 o -3 1 1 4492.82 4716.32 77.77 o -1 1 1 7279.51 7280.50 133.16 o 1 1 1 269.31 326.33 9.08 o 3 1 1 1044.24 1237.63 29.78 o 5 1 1 992.16 986.69 43.25 o 7 1 1 2316.50 2585.53 47.59 o 9 1 1 1180.88 1422.94 25.83 o 11 1 1 2806.94 3133.64 70.17 o 13 1 1 1253.69 1178.47 33.45 o 15 1 1 2.45 -1.46 6.69 o 17 1 1 201.04 155.37 14.03 o 19 1 1 27.74 38.25 12.25 o 21 1 1 52.42 89.30 15.82 o 23 1 1 0.73 25.73 19.12 o -24 2 1 4.47 -8.80 23.98 o -22 2 1 10.75 8.56 13.60 o -20 2 1 293.72 264.86 20.31 o -18 2 1 696.79 631.40 29.15 o -16 2 1 74.14 78.30 10.23 o -14 2 1 16.19 18.76 7.49 o -12 2 1 243.14 242.77 15.47 o -10 2 1 2.71 11.54 8.36 o -8 2 1 31.05 34.75 4.00 o -6 2 1 453.74 479.49 16.01 o -4 2 1 276.45 285.92 10.81 o -2 2 1 68.40 70.09 5.09 o 0 2 1 110.69 147.21 15.81 o 2 2 1 1696.63 1868.01 34.17 o 4 2 1 1.90 1.10 5.05 o 6 2 1 15.33 9.29 2.74 o 8 2 1 199.61 228.97 7.30 o 10 2 1 167.33 177.67 9.64 o 12 2 1 418.33 402.84 16.65 o 14 2 1 8.76 19.64 7.81 o 16 2 1 609.62 615.20 26.62 o 18 2 1 0.09 9.06 11.17 o 20 2 1 146.16 126.97 18.29 o 22 2 1 32.47 69.09 30.19 o -23 3 1 39.86 59.19 23.62 o -21 3 1 38.57 55.14 27.77 o -19 3 1 63.49 57.99 13.29 o -17 3 1 351.21 375.13 21.42 o -15 3 1 887.46 900.20 34.47 o -13 3 1 787.75 786.97 29.48 o -11 3 1 3.57 32.85 8.55 o -9 3 1 21.16 22.03 6.51 o -7 3 1 692.14 725.91 19.55 o -5 3 1 1422.99 1595.43 33.98 o -3 3 1 5.31 6.71 4.92 o -1 3 1 113.43 172.91 9.20 o 1 3 1 4639.20 5057.67 91.54 o 3 3 1 73.65 79.81 7.38 o 5 3 1 992.16 1042.38 23.64 o 7 3 1 2064.33 2270.16 46.91 o 9 3 1 184.44 174.36 8.54 o 11 3 1 471.96 513.49 20.12 o 13 3 1 196.24 169.77 17.51 o 15 3 1 20.39 49.19 13.86 o 17 3 1 42.94 50.20 17.91 o 19 3 1 21.65 52.91 16.60 o 21 3 1 4.41 18.95 19.77 o -20 4 1 87.67 100.72 22.88 o -18 4 1 0.30 12.56 15.91 o -16 4 1 289.36 319.52 36.67 o -14 4 1 19.15 19.88 9.21 o -12 4 1 37.91 26.73 8.88 o -10 4 1 1913.46 1905.30 65.90 o -8 4 1 57.65 65.89 7.73 o -6 4 1 667.12 679.75 22.27 o -4 4 1 14.78 20.28 6.00 o -2 4 1 17.63 12.48 7.35 o 0 4 1 18.10 34.06 9.80 o 2 4 1 4.47 8.69 7.78 o 4 4 1 2.28 7.01 5.14 o 6 4 1 179.51 167.15 11.35 o 8 4 1 8.43 20.72 7.49 o 10 4 1 265.68 303.51 23.77 o 12 4 1 123.96 138.99 23.73 o 14 4 1 16.94 41.69 16.33 o 16 4 1 215.69 225.48 32.46 o 18 4 1 193.10 206.54 35.67 o -17 5 1 162.53 179.23 26.63 o -15 5 1 4.61 14.91 20.80 o -13 5 1 81.81 100.29 17.50 o -11 5 1 260.28 228.78 23.47 o -9 5 1 181.73 168.60 19.27 o -7 5 1 296.13 263.46 15.69 o -5 5 1 88.43 94.86 10.57 o -3 5 1 177.16 154.08 14.00 o -1 5 1 70.28 87.52 9.78 o 1 5 1 686.96 698.12 26.35 o 3 5 1 24.76 48.55 8.04 o 5 5 1 72.35 95.13 12.74 o 7 5 1 836.29 864.21 36.78 o 9 5 1 3.11 16.07 24.49 o 11 5 1 283.95 301.78 29.28 o 13 5 1 27.18 32.86 17.22 o 15 5 1 4.33 9.57 15.09 o -12 6 1 1.58 44.31 33.36 o -10 6 1 370.05 262.17 33.34 o -8 6 1 134.19 149.48 23.58 o -6 6 1 63.34 59.29 14.58 o -4 6 1 71.54 52.81 14.12 o -2 6 1 46.30 51.89 14.53 o 0 6 1 15.13 20.50 15.25 o 2 6 1 35.26 20.71 15.37 o 4 6 1 1.07 -5.73 13.59 o 6 6 1 200.27 176.57 20.95 o 8 6 1 83.30 73.22 19.20 o 10 6 1 53.52 82.74 20.95 o -26 0 2 1198.20 1167.17 142.75 o -24 0 2 990.60 944.43 76.38 o -22 0 2 1852.78 1917.57 112.76 o -20 0 2 2478.58 2416.23 125.61 o -18 0 2 3128.04 3231.02 178.94 o -16 0 2 1756.70 1603.54 133.54 o -14 0 2 59.09 43.58 5.84 o -12 0 2 4220.17 4158.80 94.36 o -10 0 2 35399.11 38611.00 789.49 o -8 0 2 16455.85 16634.03 345.04 o -6 0 2 9654.51 9173.29 144.13 o -4 0 2 43584.89 36785.24 837.98 o 2 0 2 326.81 251.20 71.94 o 4 0 2 9726.37 9401.97 276.27 o 6 0 2 339.07 263.00 12.51 o 8 0 2 384.49 561.19 17.76 o 10 0 2 11203.16 11016.75 283.20 o 12 0 2 5641.33 5526.18 150.61 o 14 0 2 4454.81 4189.16 126.03 o 16 0 2 1076.96 1134.26 62.00 o 18 0 2 2355.04 2453.32 127.68 o 20 0 2 471.53 547.50 48.72 o 22 0 2 924.29 853.98 69.28 o -25 1 2 894.15 919.16 55.95 o -23 1 2 1582.99 1575.75 73.67 o -21 1 2 3291.89 3354.19 123.42 o -19 1 2 391.12 445.91 21.05 o -17 1 2 2761.96 2771.96 76.55 o -15 1 2 780.13 782.21 30.28 o -13 1 2 6040.41 6221.54 156.42 o -11 1 2 5957.22 5978.50 157.25 o -9 1 2 14917.57 14576.29 257.07 o -7 1 2 5916.33 5918.09 70.16 o -5 1 2 1003.95 1060.26 16.55 o -3 1 2 114.20 82.69 3.74 o -1 1 2 21215.79 19370.04 294.68 o 1 1 2 89994.38 86741.48 1187.48 o 3 1 2 7131.87 6689.87 116.54 o 5 1 2 4691.80 4614.50 62.95 o 7 1 2 2241.06 2112.60 77.40 o 9 1 2 4806.42 4750.47 90.51 o 11 1 2 7754.75 7681.93 139.38 o 13 1 2 5078.20 4874.92 118.06 o 15 1 2 2295.02 2219.85 73.94 o 17 1 2 1231.68 1257.19 52.02 o 19 1 2 341.57 365.72 25.00 o 21 1 2 639.45 634.21 39.57 o 23 1 2 447.33 428.29 43.05 o -24 2 2 389.63 422.04 34.42 o -22 2 2 440.43 477.66 33.96 o -20 2 2 352.58 388.18 23.91 o -18 2 2 3133.18 3290.23 97.28 o -16 2 2 4649.48 4987.58 176.70 o -14 2 2 4494.50 4491.28 113.32 o -12 2 2 4091.39 4181.49 116.22 o -10 2 2 4030.34 3925.59 85.05 o -8 2 2 17885.92 18427.84 368.58 o -6 2 2 6111.24 5626.70 95.34 o -4 2 2 6385.40 6096.94 90.94 o -2 2 2 244.07 194.16 6.57 o 0 2 2 5053.03 4651.74 89.12 o 2 2 2 10249.24 10293.42 146.84 o 4 2 2 10091.11 10254.49 178.53 o 6 2 2 4785.16 4769.16 75.91 o 8 2 2 6462.84 6723.34 114.09 o 10 2 2 5371.22 4958.01 204.93 o 12 2 2 109.77 131.21 11.49 o 14 2 2 375.85 412.60 21.19 o 16 2 2 855.41 866.46 34.08 o 18 2 2 3261.86 3174.41 103.40 o 20 2 2 812.51 814.25 57.81 o 22 2 2 297.91 320.76 39.07 o -23 3 2 376.30 341.22 38.36 o -21 3 2 320.86 309.94 36.93 o -19 3 2 1641.03 1760.53 109.14 o -17 3 2 2204.26 2260.34 86.64 o -15 3 2 2417.86 2390.47 73.44 o -13 3 2 2460.91 2450.67 69.80 o -11 3 2 124.21 101.00 7.53 o -9 3 2 3899.23 4140.50 105.53 o -7 3 2 5659.77 5860.20 141.17 o -5 3 2 5276.00 5037.31 204.13 o -3 3 2 3776.80 3920.12 93.37 o -1 3 2 3392.80 3539.55 79.25 o 1 3 2 3556.79 3223.50 58.36 o 3 3 2 3430.92 3450.30 119.90 o 5 3 2 5806.34 5665.38 133.00 o 7 3 2 3972.59 3685.43 133.25 o 9 3 2 7653.91 7435.45 257.92 o 11 3 2 170.06 164.78 16.80 o 13 3 2 1226.16 1319.13 55.53 o 15 3 2 1058.79 1167.73 55.20 o 17 3 2 831.75 835.37 48.13 o 19 3 2 1953.55 2099.27 101.29 o -20 4 2 316.20 314.11 40.45 o -18 4 2 2131.56 2307.63 108.60 o -16 4 2 1053.24 1043.83 44.53 o -14 4 2 648.89 639.48 28.25 o -12 4 2 1337.10 1332.57 60.67 o -10 4 2 92.17 80.48 8.74 o -8 4 2 4038.41 4086.27 96.65 o -6 4 2 2620.78 2754.15 66.15 o -4 4 2 8167.20 8645.73 207.76 o -2 4 2 5699.50 6162.04 152.82 o 0 4 2 401.32 375.47 14.26 o 2 4 2 968.89 932.67 25.95 o 4 4 2 1270.71 1327.22 63.58 o 6 4 2 2279.10 2328.54 67.08 o 8 4 2 2056.88 2074.88 83.35 o 10 4 2 700.99 749.34 38.76 o 12 4 2 919.96 951.17 48.84 o 14 4 2 1158.36 1203.45 62.26 o 16 4 2 660.80 684.05 45.30 o 18 4 2 1002.47 941.65 60.50 o -17 5 2 848.62 863.12 65.89 o -15 5 2 936.71 975.33 55.87 o -13 5 2 712.26 699.38 41.99 o -11 5 2 598.09 561.45 35.21 o -9 5 2 834.77 833.15 31.95 o -7 5 2 863.01 960.19 34.21 o -5 5 2 2653.89 2999.34 84.24 o -3 5 2 1796.50 1897.32 57.39 o -1 5 2 1294.39 1352.05 62.40 o 1 5 2 693.94 659.74 24.93 o 3 5 2 388.28 451.76 25.12 o 5 5 2 1455.06 1455.21 54.11 o 7 5 2 644.88 658.27 31.35 o 9 5 2 1572.75 1734.61 78.37 o 11 5 2 477.83 464.84 39.98 o 13 5 2 455.54 434.04 37.10 o 15 5 2 248.90 217.39 29.38 o -12 6 2 807.04 819.80 88.16 o -10 6 2 419.47 366.15 38.17 o -8 6 2 172.56 195.02 29.45 o -6 6 2 252.80 217.58 23.09 o -4 6 2 209.38 221.69 21.82 o -2 6 2 231.06 203.15 19.54 o 0 6 2 1863.53 1840.97 75.82 o 2 6 2 877.97 960.57 58.81 o 4 6 2 492.84 529.30 33.62 o 6 6 2 578.48 606.87 44.09 o 8 6 2 433.77 389.71 35.55 o 10 6 2 619.84 518.55 101.78 o -25 1 3 3.09 15.83 17.67 o -23 1 3 96.54 79.99 17.08 o -21 1 3 173.50 215.65 19.96 o -19 1 3 0.75 24.77 8.09 o -17 1 3 1430.06 1380.76 42.02 o -15 1 3 6.26 8.24 9.23 o -13 1 3 315.98 343.73 23.91 o -11 1 3 31.90 33.16 4.93 o -9 1 3 5389.04 6169.08 83.97 o -7 1 3 278.12 284.51 10.87 o -5 1 3 638.33 797.28 22.06 o -3 1 3 13676.20 13984.14 221.28 o -1 1 3 14619.90 15387.10 176.68 o 1 1 3 7562.80 7965.82 136.07 o 3 1 3 819.85 895.52 13.85 o 5 1 3 3.07 24.36 3.19 o 7 1 3 4.61 9.58 4.19 o 9 1 3 2.88 26.27 5.41 o 11 1 3 509.09 501.61 15.04 o 13 1 3 91.33 74.62 6.55 o 15 1 3 7.15 17.85 8.19 o 17 1 3 198.01 169.39 16.57 o 19 1 3 41.99 35.97 18.33 o 21 1 3 145.28 152.87 25.89 o -24 2 3 34.27 49.89 26.86 o -22 2 3 101.74 96.99 17.46 o -20 2 3 413.89 350.47 21.05 o -18 2 3 908.01 872.84 33.87 o -16 2 3 161.32 172.79 13.03 o -14 2 3 324.00 330.62 15.22 o -12 2 3 1118.22 1125.85 45.89 o -10 2 3 4881.75 5241.79 110.56 o -8 2 3 721.59 656.95 24.00 o -6 2 3 1017.58 1204.64 22.35 o -4 2 3 2655.57 2882.31 80.06 o -2 2 3 93.19 109.57 6.03 o 0 2 3 89.29 72.61 3.70 o 2 2 3 14325.00 16340.54 346.25 o 4 2 3 222.65 201.91 12.72 o 6 2 3 3611.67 3653.68 93.26 o 8 2 3 2409.72 2490.75 46.80 o 10 2 3 884.00 830.02 20.95 o 12 2 3 1449.38 1377.52 73.43 o 14 2 3 115.24 98.54 13.00 o 16 2 3 85.37 99.19 15.81 o 18 2 3 30.01 43.55 14.33 o 20 2 3 353.08 386.84 39.88 o -23 3 3 171.09 150.63 34.13 o -21 3 3 303.06 216.95 21.90 o -19 3 3 344.62 354.38 22.21 o -17 3 3 0.45 -8.75 8.75 o -15 3 3 0.19 8.08 8.38 o -13 3 3 88.66 91.73 11.65 o -11 3 3 461.73 383.60 12.80 o -9 3 3 61.96 91.90 11.60 o -7 3 3 44.02 48.70 5.83 o -5 3 3 46.48 56.18 5.53 o -3 3 3 9.39 19.04 4.64 o -1 3 3 21.44 48.01 5.27 o 1 3 3 698.38 706.86 43.93 o 3 3 3 59.00 68.76 7.19 o 5 3 3 47.61 40.82 6.51 o 7 3 3 40.14 55.20 10.39 o 9 3 3 1044.01 937.43 33.22 o 11 3 3 27.48 63.44 12.21 o 13 3 3 325.81 292.27 23.59 o 15 3 3 399.70 390.82 29.64 o 17 3 3 225.33 216.93 25.19 o 19 3 3 10.60 17.12 15.68 o -20 4 3 133.02 145.29 23.75 o -18 4 3 55.48 45.44 13.72 o -16 4 3 94.56 86.55 13.93 o -14 4 3 18.98 34.02 10.18 o -12 4 3 658.96 699.43 29.05 o -10 4 3 0.16 -5.71 5.71 o -8 4 3 12.22 25.51 7.93 o -6 4 3 123.27 154.32 11.22 o -4 4 3 99.25 107.18 12.15 o -2 4 3 349.73 339.28 15.50 o 0 4 3 44.66 57.90 7.51 o 2 4 3 151.95 186.11 16.84 o 4 4 3 88.15 109.85 10.85 o 6 4 3 234.30 227.16 15.02 o 8 4 3 1051.79 1030.58 41.88 o 10 4 3 7.55 25.67 11.80 o 12 4 3 0.18 25.05 13.26 o 14 4 3 22.41 27.59 14.84 o 16 4 3 15.42 22.86 16.26 o -17 5 3 128.20 109.48 24.34 o -15 5 3 599.96 510.73 36.79 o -13 5 3 145.43 137.63 18.99 o 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