#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214718.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_2214718_Fobs loop_ _publ_author_name 'Wang, Ji-Jiang' 'Zhang, Bo' 'Shu, Hui-Ming' 'Du, Chuan-Qin' 'Hu, Huai-Ming' _publ_section_title ; A two-dimensional coordination polymer containing linear trinuclear copper(II) clusters ; _journal_coeditor_code HJ3043 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2190 _journal_volume 63 _journal_year 2007 _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 97.620 _cell_angle_gamma 90.000 _cell_length_a 12.6709 _cell_length_b 15.7250 _cell_length_c 7.9628 _exptl_crystal_F_000 898.00 _reflns_d_resolution_high 0.7513 _[local]_cod_data_source_file hj3043Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb0900a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.35 _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 12396.06 13230.99 188.72 o 2 0 0 134.81 145.04 8.06 o 3 0 0 3206.65 3160.01 55.59 o 4 0 0 15970.19 16425.86 233.72 o 5 0 0 10523.32 10501.72 161.77 o 6 0 0 142.87 186.80 15.36 o 7 0 0 683.02 716.20 30.48 o 8 0 0 47.77 40.16 11.29 o 9 0 0 4289.67 3999.82 91.14 o 10 0 0 2838.47 2836.92 77.01 o 11 0 0 370.25 308.04 26.95 o 12 0 0 90.75 69.95 17.43 o 13 0 0 1456.36 1479.00 61.04 o 14 0 0 4703.11 4695.51 122.31 o 15 0 0 334.25 317.94 34.24 o 16 0 0 87.30 101.89 26.18 o 1 1 0 16644.31 17228.71 159.49 o 2 1 0 808.41 867.32 14.05 o 3 1 0 2741.70 2808.89 50.44 o 4 1 0 802.98 797.69 17.47 o 5 1 0 1182.48 1127.10 23.40 o 6 1 0 18080.00 19276.30 198.54 o 7 1 0 137.28 162.09 11.01 o 8 1 0 2633.13 2531.61 57.62 o 9 1 0 995.69 1025.93 29.36 o 10 1 0 1796.33 1854.93 42.37 o 11 1 0 2016.12 1966.27 45.73 o 12 1 0 336.96 384.28 22.45 o 13 1 0 1671.75 1756.16 47.47 o 14 1 0 1.05 13.28 10.91 o 15 1 0 665.55 673.97 26.40 o 16 1 0 16.50 11.92 10.66 o 0 2 0 484.35 502.01 30.56 o 1 2 0 322.50 293.11 4.86 o 2 2 0 345.78 336.56 6.08 o 3 2 0 2008.94 1938.36 21.62 o 4 2 0 437.09 416.49 11.43 o 5 2 0 285.65 318.42 12.23 o 6 2 0 11441.39 12122.03 132.57 o 7 2 0 10635.38 10601.37 121.88 o 8 2 0 3730.14 3796.33 59.62 o 9 2 0 96.92 78.09 10.50 o 10 2 0 22.93 18.48 8.41 o 11 2 0 12.32 32.49 9.76 o 12 2 0 1601.85 1595.88 35.00 o 13 2 0 478.83 453.97 23.08 o 14 2 0 16.28 13.63 8.65 o 15 2 0 254.23 261.13 18.32 o 16 2 0 438.98 467.49 24.13 o 1 3 0 1425.62 1459.47 16.91 o 2 3 0 1126.41 1144.05 13.92 o 3 3 0 136.28 155.44 5.29 o 4 3 0 4567.33 4762.61 41.65 o 5 3 0 1033.50 1093.84 19.70 o 6 3 0 11.93 5.60 5.45 o 7 3 0 158.23 174.15 9.53 o 8 3 0 487.81 533.81 26.34 o 9 3 0 176.06 169.74 11.07 o 10 3 0 17.57 18.39 6.59 o 11 3 0 368.63 389.24 17.25 o 12 3 0 894.46 796.59 25.37 o 13 3 0 133.02 118.17 19.78 o 14 3 0 0.03 -0.25 9.55 o 15 3 0 0.13 5.12 8.44 o 16 3 0 8.74 4.24 10.34 o 0 4 0 341.07 433.40 10.38 o 1 4 0 23.19 16.15 2.08 o 2 4 0 16253.45 16229.55 102.91 o 3 4 0 37.21 21.06 3.69 o 4 4 0 1268.92 1414.05 21.92 o 5 4 0 499.81 520.49 11.82 o 6 4 0 7792.17 8150.41 84.00 o 7 4 0 5768.69 5642.23 62.12 o 8 4 0 187.72 140.04 9.59 o 9 4 0 1828.58 1792.34 32.64 o 10 4 0 116.41 94.60 12.78 o 11 4 0 232.41 244.60 14.22 o 12 4 0 795.84 749.85 24.26 o 13 4 0 365.60 353.53 18.47 o 14 4 0 0.51 -5.39 7.62 o 15 4 0 72.14 70.30 18.92 o 16 4 0 169.56 165.27 21.27 o 1 5 0 7981.91 7893.05 53.42 o 2 5 0 2944.93 2916.01 23.90 o 3 5 0 9.69 15.93 2.40 o 4 5 0 2158.43 2113.61 24.32 o 5 5 0 84.04 51.95 4.54 o 6 5 0 2125.51 1953.09 63.93 o 7 5 0 21.50 16.48 8.39 o 8 5 0 3208.72 3082.63 43.34 o 9 5 0 2.68 0.68 5.72 o 10 5 0 27.52 22.08 9.80 o 11 5 0 112.99 124.47 11.39 o 12 5 0 1472.68 1507.72 34.47 o 13 5 0 783.36 814.86 31.69 o 14 5 0 3.02 9.66 8.16 o 15 5 0 594.74 624.86 37.12 o 16 5 0 37.60 44.38 22.11 o 0 6 0 12008.92 11719.99 123.62 o 1 6 0 3597.01 3444.19 27.53 o 2 6 0 1300.58 1429.14 21.86 o 3 6 0 41.77 43.88 3.15 o 4 6 0 268.83 139.58 7.47 o 5 6 0 5388.73 4942.32 46.91 o 6 6 0 22.14 11.76 5.08 o 7 6 0 1855.20 1913.84 36.46 o 8 6 0 285.05 267.04 12.52 o 9 6 0 6124.86 6194.81 91.39 o 10 6 0 983.51 1038.17 29.83 o 11 6 0 27.84 38.23 10.59 o 12 6 0 85.47 80.27 10.94 o 13 6 0 536.74 591.12 23.43 o 14 6 0 2574.43 2672.24 64.96 o 15 6 0 156.58 145.82 47.95 o 16 6 0 88.86 91.14 24.95 o 1 7 0 5871.08 5716.71 42.60 o 2 7 0 4185.19 4287.75 34.26 o 3 7 0 7732.61 7919.43 57.29 o 4 7 0 818.03 650.12 13.17 o 5 7 0 158.26 169.47 10.87 o 6 7 0 5680.01 5797.44 55.49 o 7 7 0 156.26 151.55 11.80 o 8 7 0 6553.43 6546.26 73.67 o 9 7 0 841.91 829.72 22.45 o 10 7 0 169.13 152.87 11.73 o 11 7 0 792.57 817.23 24.55 o 12 7 0 103.05 85.96 17.12 o 13 7 0 410.09 418.89 31.36 o 14 7 0 42.35 35.36 14.50 o 15 7 0 219.11 243.34 23.81 o 0 8 0 1281.16 1426.40 27.24 o 1 8 0 1233.75 1305.47 15.23 o 2 8 0 13248.26 13807.45 94.47 o 3 8 0 6710.45 6633.20 50.42 o 4 8 0 1206.48 1215.73 23.13 o 5 8 0 203.46 202.13 8.56 o 6 8 0 1350.31 1363.31 28.99 o 7 8 0 8507.11 8686.22 78.38 o 8 8 0 1870.40 1857.74 29.11 o 9 8 0 323.50 316.87 14.80 o 10 8 0 35.64 31.80 10.36 o 11 8 0 1306.77 1224.58 39.63 o 12 8 0 1198.38 1174.18 40.19 o 13 8 0 55.24 51.00 14.50 o 14 8 0 0.13 13.86 12.65 o 15 8 0 408.86 425.54 30.94 o 1 9 0 1947.47 2042.80 21.16 o 2 9 0 203.35 202.24 6.25 o 3 9 0 107.74 135.97 10.11 o 4 9 0 34.92 22.48 4.22 o 5 9 0 30.54 43.32 5.31 o 6 9 0 29.62 29.44 5.33 o 7 9 0 2.70 1.44 4.48 o 8 9 0 1100.19 1107.08 27.55 o 9 9 0 22.14 12.77 8.47 o 10 9 0 354.88 338.37 21.84 o 11 9 0 1.99 6.66 9.51 o 12 9 0 13.81 11.38 10.82 o 13 9 0 16.99 17.64 12.46 o 14 9 0 44.79 29.19 14.69 o 15 9 0 96.10 114.63 27.26 o 0 10 0 277.09 265.88 12.97 o 1 10 0 1189.34 1104.88 23.13 o 2 10 0 1732.00 1652.43 24.48 o 3 10 0 1479.74 1428.30 21.98 o 4 10 0 45.49 34.90 4.96 o 5 10 0 510.05 538.99 19.49 o 6 10 0 2702.93 2688.65 43.18 o 7 10 0 1603.28 1548.56 32.83 o 8 10 0 884.40 848.71 32.25 o 9 10 0 192.88 179.21 18.76 o 10 10 0 191.93 166.97 23.11 o 11 10 0 961.00 958.17 38.66 o 12 10 0 470.42 472.09 29.37 o 13 10 0 1.24 3.92 11.08 o 14 10 0 15.28 14.88 24.19 o 1 11 0 1238.50 1239.77 24.21 o 2 11 0 69.13 59.15 5.70 o 3 11 0 1438.73 1395.24 35.60 o 4 11 0 1583.82 1563.97 30.60 o 5 11 0 55.63 49.05 8.35 o 6 11 0 1013.82 1027.93 26.73 o 7 11 0 73.90 73.41 10.33 o 8 11 0 1099.21 1102.94 29.12 o 9 11 0 23.93 18.66 8.17 o 10 11 0 1588.27 1495.02 44.46 o 11 11 0 43.92 29.22 12.45 o 12 11 0 153.49 150.52 19.01 o 13 11 0 529.46 546.03 31.75 o 14 11 0 15.21 18.27 21.11 o 0 12 0 5361.34 5353.38 75.85 o 1 12 0 1970.41 1883.35 27.24 o 2 12 0 4.69 11.06 6.95 o 3 12 0 49.89 44.92 7.79 o 4 12 0 1312.39 1339.78 29.23 o 5 12 0 3103.46 3117.01 53.91 o 6 12 0 43.77 43.56 8.28 o 7 12 0 641.56 676.04 22.98 o 8 12 0 78.30 57.30 9.89 o 9 12 0 2896.66 2990.08 52.80 o 10 12 0 239.23 264.11 21.73 o 11 12 0 0.81 -0.68 10.87 o 12 12 0 2.29 -1.22 11.98 o 13 12 0 441.03 403.80 36.01 o 1 13 0 824.96 823.42 22.31 o 2 13 0 371.63 378.62 13.35 o 3 13 0 308.03 317.84 15.27 o 4 13 0 6.22 5.93 6.06 o 5 13 0 857.49 793.56 23.93 o 6 13 0 1243.96 1236.87 30.69 o 7 13 0 292.69 244.43 15.62 o 8 13 0 292.57 337.71 18.38 o 9 13 0 7.18 -6.34 6.34 o 10 13 0 174.16 185.39 15.86 o 11 13 0 330.15 376.88 26.54 o 12 13 0 17.36 8.99 13.63 o 13 13 0 268.08 303.89 37.01 o 0 14 0 2141.39 2191.28 71.71 o 1 14 0 319.27 364.79 21.28 o 2 14 0 27.25 28.70 7.67 o 3 14 0 234.19 233.29 14.19 o 4 14 0 0.07 -0.15 5.55 o 5 14 0 3.52 8.29 6.88 o 6 14 0 250.64 265.60 15.96 o 7 14 0 1272.27 1231.01 32.69 o 8 14 0 375.52 408.82 20.41 o 9 14 0 10.94 0.74 7.60 o 10 14 0 9.63 3.81 11.37 o 11 14 0 235.82 206.04 21.83 o 12 14 0 249.70 243.76 37.31 o 1 15 0 1156.59 1124.22 42.80 o 2 15 0 19.35 11.32 16.39 o 3 15 0 42.15 23.35 10.33 o 4 15 0 136.67 111.28 11.74 o 5 15 0 34.77 37.87 11.53 o 6 15 0 36.55 38.09 9.61 o 7 15 0 23.29 14.72 8.97 o 8 15 0 38.39 50.06 12.32 o 9 15 0 12.33 17.22 9.92 o 10 15 0 10.90 15.90 9.97 o 11 15 0 1.70 -12.00 12.00 o 0 16 0 225.51 278.17 29.33 o 1 16 0 243.43 282.61 21.12 o 2 16 0 331.71 366.93 23.91 o 3 16 0 880.34 841.92 33.85 o 4 16 0 88.97 64.69 13.47 o 5 16 0 96.83 126.96 29.79 o 6 16 0 163.16 159.26 14.85 o 7 16 0 511.34 513.57 23.26 o 8 16 0 288.21 294.99 19.25 o 9 16 0 20.59 21.08 10.09 o 10 16 0 26.74 52.39 12.49 o 1 17 0 819.01 788.66 54.24 o 2 17 0 9.18 3.06 9.49 o 3 17 0 510.23 507.80 50.71 o 4 17 0 29.89 27.03 17.62 o 5 17 0 141.31 134.10 32.59 o 6 17 0 111.42 103.08 17.02 o 7 17 0 1.13 -0.61 10.60 o 8 17 0 174.12 175.14 26.37 o 9 17 0 20.51 10.51 10.19 o 0 18 0 1915.28 1927.08 78.16 o 1 18 0 485.95 485.90 56.47 o 2 18 0 35.37 37.27 25.26 o 3 18 0 7.77 13.12 14.90 o 4 18 0 552.84 582.02 46.22 o 5 18 0 773.97 871.23 38.30 o 6 18 0 11.40 17.23 12.52 o 7 18 0 179.18 160.12 20.89 o 8 18 0 3.66 -1.15 18.89 o 1 19 0 516.99 616.54 46.45 o 2 19 0 151.44 155.46 20.08 o 3 19 0 137.07 138.55 19.11 o 4 19 0 54.01 59.81 15.39 o 5 19 0 220.78 243.66 23.79 o 6 19 0 462.23 506.20 31.88 o 7 19 0 45.07 15.05 17.81 o 0 20 0 25.46 22.96 17.89 o 1 20 0 119.37 127.83 20.06 o 2 20 0 419.24 417.58 29.24 o 3 20 0 176.72 205.15 27.37 o 4 20 0 16.30 21.04 18.27 o -16 1 1 211.00 189.76 17.11 o -15 1 1 1412.27 1421.14 37.46 o -14 1 1 110.64 76.59 15.05 o -13 1 1 141.13 166.83 17.01 o -12 1 1 309.16 341.87 20.66 o -11 1 1 6108.06 6408.83 93.69 o -10 1 1 1320.66 1241.54 33.61 o -9 1 1 4.04 7.59 6.56 o -8 1 1 219.83 259.08 14.43 o -7 1 1 4837.90 5002.86 67.60 o -6 1 1 3241.84 3093.21 45.70 o -5 1 1 903.03 839.50 26.37 o -4 1 1 250.87 238.30 9.37 o -3 1 1 34.93 29.21 6.03 o -2 1 1 10282.71 10285.75 164.42 o -1 1 1 23030.00 22907.79 324.55 o 0 1 1 8.17 7.88 1.68 o 1 1 1 7621.34 8097.00 52.40 o 2 1 1 1686.64 1727.87 13.88 o 3 1 1 15692.76 16478.76 135.53 o 4 1 1 13261.70 13581.89 141.34 o 5 1 1 203.35 242.80 18.70 o 6 1 1 64.92 37.17 6.67 o 7 1 1 8102.21 8727.87 106.75 o 8 1 1 2719.14 2768.38 50.37 o 9 1 1 23.61 26.17 8.34 o 10 1 1 115.95 109.92 13.27 o 11 1 1 1230.44 1229.24 77.05 o 12 1 1 2317.28 2389.87 55.07 o 13 1 1 1161.42 1138.83 43.38 o 14 1 1 133.14 138.86 14.11 o 15 1 1 13.06 23.84 12.75 o 16 1 1 115.41 113.01 21.88 o -16 2 1 269.42 311.15 20.55 o -15 2 1 151.88 129.75 14.61 o -14 2 1 1087.45 1102.83 34.50 o -13 2 1 324.10 306.95 17.21 o -12 2 1 1094.98 1169.36 29.60 o -11 2 1 36.46 29.30 10.22 o -10 2 1 549.46 542.48 22.69 o -9 2 1 2791.97 2774.49 70.48 o -8 2 1 739.79 740.62 22.95 o -7 2 1 2891.87 2826.44 45.51 o -6 2 1 498.11 484.49 15.72 o -5 2 1 3124.13 3027.84 42.55 o -4 2 1 917.32 884.12 15.37 o -3 2 1 244.18 196.87 9.43 o -2 2 1 9640.48 9525.05 102.81 o -1 2 1 13132.76 13608.24 111.23 o 0 2 1 6188.90 6304.64 53.86 o 1 2 1 1091.92 1225.23 12.38 o 2 2 1 12065.43 12336.98 79.18 o 3 2 1 61.80 86.52 4.46 o 4 2 1 6658.08 6615.72 54.47 o 5 2 1 5770.76 5966.76 59.79 o 6 2 1 4503.65 4599.67 63.61 o 7 2 1 777.88 633.14 21.04 o 8 2 1 1137.83 1093.25 29.90 o 9 2 1 4059.82 4217.29 68.52 o 10 2 1 271.70 285.29 18.23 o 11 2 1 1045.51 1074.57 27.53 o 12 2 1 299.95 319.18 16.86 o 13 2 1 472.13 437.90 27.84 o 14 2 1 844.81 819.84 27.94 o 15 2 1 0.39 6.12 10.90 o 16 2 1 568.36 524.09 31.34 o -16 3 1 1.75 0.79 12.22 o -15 3 1 270.24 300.24 20.17 o -14 3 1 531.57 513.42 22.52 o -13 3 1 3450.46 3675.79 58.27 o -12 3 1 89.85 91.62 13.47 o -11 3 1 78.42 68.90 9.68 o -10 3 1 723.46 738.87 21.60 o -9 3 1 3526.57 3395.45 54.92 o -8 3 1 7748.49 7655.28 79.98 o -7 3 1 51.11 49.90 7.29 o -6 3 1 340.80 298.96 14.32 o -5 3 1 2707.99 2985.14 35.35 o -4 3 1 5894.44 5501.39 53.17 o -3 3 1 8087.45 7559.77 76.24 o -2 3 1 11995.91 12949.99 122.03 o -1 3 1 13195.09 13791.10 202.67 o 0 3 1 715.39 686.05 8.80 o 1 3 1 7408.10 7292.08 69.57 o 2 3 1 710.55 711.96 9.30 o 3 3 1 3673.25 3942.89 31.26 o 4 3 1 339.83 329.44 7.46 o 5 3 1 21834.20 22106.36 236.35 o 6 3 1 10701.57 10617.82 105.00 o 7 3 1 50.93 57.30 6.59 o 8 3 1 267.90 245.89 12.00 o 9 3 1 936.60 1030.12 24.43 o 10 3 1 4425.17 4632.52 61.30 o 11 3 1 349.99 351.62 16.71 o 12 3 1 103.06 115.03 11.92 o 13 3 1 503.47 478.39 20.92 o 14 3 1 1000.17 969.96 30.41 o 15 3 1 707.36 723.79 34.73 o 16 3 1 283.55 316.71 35.16 o -16 4 1 249.97 230.83 23.91 o -15 4 1 255.72 251.20 29.56 o -14 4 1 934.90 940.10 29.49 o -13 4 1 141.32 131.42 13.20 o -12 4 1 345.61 401.23 27.23 o -11 4 1 1009.87 980.44 26.08 o -10 4 1 319.48 333.11 16.35 o -9 4 1 1148.75 1123.23 25.04 o -8 4 1 390.46 377.60 13.82 o -7 4 1 9901.66 10017.73 105.64 o -6 4 1 187.35 193.52 9.06 o -5 4 1 989.91 756.64 15.26 o -4 4 1 3234.16 3192.77 41.99 o -3 4 1 2046.57 2009.74 29.83 o -2 4 1 432.75 381.78 7.09 o -1 4 1 1168.59 1171.28 16.99 o 0 4 1 3011.28 3014.12 30.42 o 1 4 1 50.22 59.92 2.92 o 2 4 1 423.66 317.96 6.47 o 3 4 1 108.34 102.55 4.20 o 4 4 1 467.68 320.91 7.58 o 5 4 1 595.88 442.34 10.22 o 6 4 1 762.32 740.66 41.65 o 7 4 1 2867.97 2818.26 39.14 o 8 4 1 252.64 263.14 12.71 o 9 4 1 194.09 213.50 14.89 o 10 4 1 435.03 429.74 17.28 o 11 4 1 1549.47 1603.65 60.71 o 12 4 1 1338.48 1332.16 32.35 o 13 4 1 469.08 460.72 42.70 o 14 4 1 824.07 853.02 28.31 o 15 4 1 87.70 69.14 15.92 o 16 4 1 300.58 356.49 37.39 o -16 5 1 131.20 112.61 19.39 o -15 5 1 510.99 519.03 61.04 o -14 5 1 1.79 10.97 11.67 o -13 5 1 1.94 -2.72 9.36 o -12 5 1 2.23 4.32 7.19 o -11 5 1 127.22 132.22 11.45 o -10 5 1 2064.63 2138.72 37.75 o -9 5 1 337.24 354.42 14.56 o -8 5 1 147.23 148.56 9.80 o -7 5 1 167.39 130.17 8.49 o -6 5 1 4879.02 4351.95 49.17 o -5 5 1 4055.94 4198.30 44.34 o -4 5 1 0.06 0.28 2.01 o -3 5 1 143.31 120.70 4.84 o -2 5 1 10062.81 9964.52 91.39 o -1 5 1 6502.29 6398.04 50.51 o 0 5 1 30.62 31.87 2.85 o 1 5 1 200.75 238.53 5.61 o 2 5 1 2362.21 2256.35 21.57 o 3 5 1 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