#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225024.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_2225024_Fobs loop_ _publ_author_name 'Li, Zhi-Gang' 'Li, Shao-Ai' 'Liu, De-Quan' 'Huang, Yi-Hua' 'Xu, Jing-Wei' _publ_section_title ; Octaaquabis(\m~2~-1H-pyrazole-3,5-dicarboxylato)tricopper(II) tetrahydrate ; _journal_coeditor_code IS2499 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m216 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.485 _cell_angle_beta 90.924 _cell_angle_gamma 117.505 _cell_length_a 8.9455 _cell_length_b 9.1018 _cell_length_c 9.1125 _exptl_crystal_F_000 361.00 _reflns_d_resolution_high 0.8105 _[local]_cod_data_source_file is2499Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p144 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.39 _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' 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 0 640.76 688.87 5.53 o 2 0 0 2.86 -0.77 0.77 o 3 0 0 6536.78 6750.79 61.48 o 4 0 0 4938.84 5235.86 26.91 o 5 0 0 801.20 772.36 8.64 o 6 0 0 1768.68 1808.44 19.72 o 7 0 0 327.50 327.88 8.84 o 8 0 0 203.05 207.37 12.28 o 9 0 0 254.01 266.34 14.94 o -10 1 0 624.35 617.83 22.79 o -9 1 0 14.11 22.75 5.88 o -8 1 0 185.80 192.71 7.32 o -7 1 0 3607.20 3706.16 32.31 o -6 1 0 62.68 62.48 3.01 o -5 1 0 3213.53 3228.62 20.21 o -4 1 0 1257.49 1168.86 9.83 o -3 1 0 1918.11 2242.65 13.47 o -2 1 0 528.33 707.66 5.75 o -1 1 0 5642.97 6318.13 46.44 o 1 1 0 141.29 118.35 2.39 o 2 1 0 5000.11 5210.36 24.42 o 3 1 0 7954.96 8460.46 38.31 o 4 1 0 21.41 15.82 2.97 o 5 1 0 593.39 585.03 10.09 o 6 1 0 1833.90 1857.13 32.48 o 7 1 0 96.54 71.64 7.96 o 8 1 0 141.43 142.28 11.38 o 9 1 0 998.18 1091.64 30.55 o -10 2 0 620.74 586.29 21.51 o -9 2 0 0.98 2.42 2.46 o -8 2 0 449.81 412.30 12.17 o -7 2 0 1994.63 1958.28 21.91 o -6 2 0 328.69 304.11 5.94 o -5 2 0 45.80 44.04 2.46 o -4 2 0 4115.92 4630.59 30.82 o -3 2 0 566.29 527.54 11.02 o -2 2 0 929.23 962.00 13.58 o -1 2 0 3422.91 3707.83 30.70 o 0 2 0 161.09 169.20 4.28 o 1 2 0 1711.75 1796.44 24.57 o 2 2 0 1825.96 2036.20 14.79 o 3 2 0 2067.72 2243.28 15.01 o 4 2 0 260.74 252.61 7.76 o 5 2 0 336.88 332.90 13.42 o 6 2 0 93.66 80.38 8.12 o 7 2 0 107.57 88.01 9.34 o 8 2 0 0.62 1.87 5.12 o -10 3 0 86.96 90.37 13.96 o -9 3 0 31.01 15.54 3.37 o -8 3 0 462.84 437.74 10.83 o -7 3 0 2262.76 2186.23 24.88 o -6 3 0 231.12 231.88 7.07 o -5 3 0 520.22 458.25 12.99 o -4 3 0 4772.95 5003.23 48.16 o -3 3 0 734.16 747.21 14.29 o -2 3 0 76.10 135.44 5.91 o -1 3 0 62.92 61.16 3.92 o 0 3 0 933.67 851.81 9.15 o 1 3 0 37.46 67.07 2.75 o 2 3 0 3611.59 3890.73 35.85 o 3 3 0 280.13 280.27 10.04 o 4 3 0 12.85 17.99 2.79 o 5 3 0 443.81 422.71 16.09 o 6 3 0 519.96 524.09 19.28 o 7 3 0 342.64 334.24 16.87 o -10 4 0 182.21 194.74 11.85 o -9 4 0 0.93 0.16 3.60 o -8 4 0 273.01 298.12 13.19 o -7 4 0 664.73 651.56 18.30 o -6 4 0 4.61 17.75 4.70 o -5 4 0 1167.84 1152.66 21.86 o -4 4 0 605.49 403.42 11.92 o -3 4 0 214.52 177.33 7.64 o -2 4 0 2071.39 1878.35 23.62 o -1 4 0 2740.31 2689.10 20.29 o 0 4 0 59.30 70.95 2.65 o 1 4 0 35.86 75.93 3.29 o 2 4 0 2880.50 2682.21 21.10 o 3 4 0 115.79 115.43 5.53 o 4 4 0 48.29 48.66 7.34 o 5 4 0 1482.91 1490.46 33.49 o 6 4 0 140.70 140.82 12.07 o 7 4 0 101.04 132.73 12.56 o -11 5 0 562.54 548.45 20.66 o -10 5 0 97.48 90.83 9.59 o -9 5 0 61.08 58.70 7.87 o -8 5 0 2132.83 2174.25 37.67 o -7 5 0 129.67 146.33 9.85 o -6 5 0 2.60 1.57 4.07 o -5 5 0 1423.36 1360.02 25.09 o -4 5 0 649.06 547.31 14.94 o -3 5 0 592.27 541.80 13.88 o -2 5 0 2926.47 2698.83 31.56 o -1 5 0 650.01 646.82 12.95 o 0 5 0 142.39 143.17 3.88 o 1 5 0 645.75 590.40 16.06 o 2 5 0 1709.23 1676.37 28.37 o 3 5 0 341.55 329.35 9.61 o 4 5 0 124.34 123.84 10.83 o 5 5 0 955.99 979.47 28.52 o 6 5 0 84.45 97.11 11.98 o -10 6 0 12.96 19.42 6.03 o -9 6 0 463.80 425.84 17.92 o -8 6 0 573.72 590.58 20.00 o -7 6 0 94.96 75.75 8.54 o -6 6 0 142.16 172.67 10.97 o -5 6 0 2632.55 2657.41 37.92 o -4 6 0 489.77 443.14 14.13 o -3 6 0 36.15 21.68 4.54 o -2 6 0 2236.61 2235.38 29.73 o -1 6 0 14.57 19.80 2.90 o 0 6 0 177.47 205.14 10.71 o 1 6 0 1934.17 1978.28 33.54 o 2 6 0 511.57 533.91 17.09 o 3 6 0 36.29 45.76 7.92 o 4 6 0 817.83 837.58 26.72 o 5 6 0 184.73 215.38 15.73 o -10 7 0 141.76 152.12 12.75 o -9 7 0 561.14 528.51 20.31 o -8 7 0 120.70 114.55 10.74 o -7 7 0 59.95 72.62 8.74 o -6 7 0 392.27 417.36 16.42 o -5 7 0 847.67 820.79 21.24 o -4 7 0 882.76 811.36 20.06 o -3 7 0 37.77 38.05 5.74 o -2 7 0 495.00 469.34 16.56 o -1 7 0 303.15 315.22 14.30 o 0 7 0 67.97 66.15 8.22 o 1 7 0 608.09 575.73 19.29 o 3 7 0 2.31 4.48 5.41 o 4 7 0 514.28 588.12 24.60 o -10 8 0 4.90 11.15 6.21 o -9 8 0 701.64 760.06 25.56 o -8 8 0 32.44 35.17 7.81 o -7 8 0 149.12 143.89 11.62 o -6 8 0 941.26 937.60 24.86 o -5 8 0 194.11 204.94 12.04 o -4 8 0 74.48 68.18 7.68 o -3 8 0 118.72 150.03 10.05 o -2 8 0 424.07 426.61 17.98 o -1 8 0 481.40 497.61 19.18 o 0 8 0 8.34 4.86 5.44 o 1 8 0 8.18 18.97 6.78 o 2 8 0 21.17 20.69 7.27 o -9 9 0 631.45 654.78 24.86 o -8 9 0 72.08 67.42 9.99 o -7 9 0 1.27 -5.06 5.06 o -6 9 0 679.07 690.06 22.46 o -5 9 0 226.93 217.77 13.05 o -3 9 0 1243.83 1411.38 35.22 o -2 9 0 51.75 61.82 10.16 o -1 9 0 9.89 30.68 7.54 o 0 9 0 445.93 464.09 20.16 o -8 10 0 218.05 329.28 18.40 o -7 10 0 165.95 178.28 13.73 o -6 10 0 567.67 551.49 21.12 o -5 10 0 1.20 1.34 5.36 o -4 10 0 13.34 7.94 6.30 o -2 10 0 6.27 -1.99 7.02 o 4 -11 1 140.66 134.09 14.86 o 6 -11 1 8.15 11.45 7.21 o 1 -10 1 177.73 216.93 15.67 o 2 -10 1 4.80 4.63 6.03 o 3 -10 1 43.66 37.40 8.82 o 5 -10 1 42.69 41.75 8.32 o 6 -10 1 75.28 90.14 10.67 o 7 -10 1 414.53 437.60 19.67 o 8 -10 1 107.36 108.86 12.20 o 0 -9 1 191.13 192.24 13.52 o 1 -9 1 399.40 452.16 19.84 o 2 -9 1 206.76 227.50 14.36 o 4 -9 1 886.75 879.38 23.44 o 5 -9 1 7.97 7.81 5.54 o 6 -9 1 66.49 63.86 9.23 o 7 -9 1 1031.03 1035.07 28.29 o 8 -9 1 306.42 276.19 16.12 o 9 -9 1 0.94 2.65 6.08 o -3 -8 1 646.07 647.69 25.20 o -2 -8 1 116.94 106.68 11.58 o 0 -8 1 222.03 214.68 13.09 o 1 -8 1 1153.67 1199.12 29.21 o 2 -8 1 135.58 133.16 8.84 o 3 -8 1 259.66 271.82 12.67 o 4 -8 1 583.73 629.61 19.13 o 5 -8 1 27.75 41.39 7.14 o 6 -8 1 96.64 101.00 9.86 o 7 -8 1 1179.93 1163.42 29.01 o 8 -8 1 194.13 197.90 13.51 o 9 -8 1 77.92 87.42 10.58 o 10 -8 1 974.95 1005.19 30.57 o -4 -7 1 3.54 10.51 6.47 o -3 -7 1 647.22 675.32 23.60 o -2 -7 1 2.52 -2.73 4.77 o -1 -7 1 21.38 12.73 5.16 o 0 -7 1 1089.73 1098.77 25.42 o 1 -7 1 205.25 197.18 5.81 o 2 -7 1 681.51 633.89 16.15 o 3 -7 1 1437.49 1424.07 25.88 o 4 -7 1 634.15 662.31 18.58 o 5 -7 1 480.79 453.24 16.25 o 6 -7 1 24.21 36.78 6.76 o 7 -7 1 1469.43 1418.24 31.01 o 8 -7 1 0.60 -0.29 4.09 o 9 -7 1 43.77 28.95 6.83 o 10 -7 1 901.08 931.33 28.07 o -5 -6 1 227.66 274.06 16.74 o -4 -6 1 922.08 934.16 27.47 o -3 -6 1 1288.26 1298.44 30.38 o -2 -6 1 159.26 180.42 8.04 o -1 -6 1 22.66 23.67 4.92 o 0 -6 1 5607.57 5810.21 62.91 o 1 -6 1 43.11 38.03 3.85 o 2 -6 1 144.67 124.40 5.22 o 3 -6 1 1732.01 1679.68 26.85 o 4 -6 1 362.28 344.56 12.83 o 5 -6 1 497.94 448.14 15.23 o 6 -6 1 1088.87 1132.94 25.27 o 7 -6 1 56.43 54.67 7.24 o 8 -6 1 300.51 325.39 15.10 o 9 -6 1 262.88 272.95 14.50 o 10 -6 1 286.76 264.84 14.79 o -6 -5 1 19.33 18.41 7.31 o -5 -5 1 267.30 251.26 14.78 o -4 -5 1 567.63 524.76 19.39 o -3 -5 1 540.31 555.81 18.33 o -2 -5 1 327.07 323.86 8.67 o -1 -5 1 3171.84 3158.02 25.62 o 0 -5 1 2147.91 2081.70 26.14 o 1 -5 1 1.09 -1.33 1.62 o 2 -5 1 438.09 349.06 7.70 o 3 -5 1 6757.76 6373.22 59.53 o 4 -5 1 557.00 465.38 13.81 o 5 -5 1 1276.58 1116.03 22.62 o 6 -5 1 2522.80 2593.29 37.79 o 7 -5 1 1.91 -3.19 3.24 o 8 -5 1 138.69 114.46 9.54 o 9 -5 1 1404.18 1408.77 31.14 o 10 -5 1 1.01 -1.01 3.91 o -7 -4 1 346.49 365.57 19.10 o -6 -4 1 277.95 262.12 15.21 o -5 -4 1 294.63 257.17 13.93 o -4 -4 1 1337.01 1325.16 28.06 o -3 -4 1 1.39 1.69 1.51 o -2 -4 1 91.18 86.72 3.28 o -1 -4 1 4440.71 4446.51 45.16 o 0 -4 1 140.59 153.12 6.24 o 2 -4 1 2922.03 2830.40 22.67 o 3 -4 1 2856.75 2838.01 32.90 o 4 -4 1 605.73 683.46 15.76 o 5 -4 1 4280.94 3886.36 44.42 o 6 -4 1 735.42 715.36 18.17 o 7 -4 1 223.31 217.45 11.00 o 8 -4 1 318.21 308.31 10.56 o 9 -4 1 1852.39 1868.13 24.19 o 10 -4 1 36.06 45.53 5.09 o -8 -3 1 408.38 367.00 18.84 o -7 -3 1 619.48 573.55 21.54 o -6 -3 1 250.55 264.47 14.06 o -5 -3 1 123.92 142.93 10.31 o -4 -3 1 1763.29 1846.32 19.43 o -3 -3 1 1.63 5.31 1.35 o -2 -3 1 1163.60 1262.85 10.78 o -1 -3 1 2598.87 2916.80 20.82 o 0 -3 1 0.71 6.75 1.96 o 1 -3 1 1279.99 1429.26 17.86 o 2 -3 1 13547.49 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1191.90 1260.18 16.35 o -5 1 1 474.82 557.16 9.73 o -4 1 1 46.22 31.70 2.61 o -3 1 1 1191.57 1215.73 12.00 o -2 1 1 6224.22 6334.49 48.86 o -1 1 1 435.68 432.39 4.93 o 0 1 1 27.54 55.74 3.16 o 1 1 1 3514.96 3794.20 33.94 o 2 1 1 1614.17 1934.54 11.62 o 3 1 1 477.70 482.28 5.72 o 4 1 1 717.23 596.48 14.89 o 5 1 1 71.74 59.96 3.95 o 6 1 1 39.07 24.53 5.16 o 7 1 1 1568.11 1592.08 32.63 o 8 1 1 10.31 17.81 5.61 o -10 2 1 46.80 48.88 5.30 o -9 2 1 1313.30 1303.48 20.43 o -8 2 1 195.37 173.46 7.08 o -7 2 1 582.17 557.39 13.91 o -6 2 1 2140.89 2005.71 20.95 o -5 2 1 373.32 483.27 14.99 o -4 2 1 0.83 1.96 1.65 o -3 2 1 2821.46 2795.81 29.57 o -2 2 1 1698.66 1685.84 19.41 o -1 2 1 1430.24 1432.26 11.80 o 0 2 1 2631.67 2673.76 17.29 o 1 2 1 94.57 112.40 5.48 o 2 2 1 47.39 32.28 1.78 o 3 2 1 492.13 457.53 8.13 o 4 2 1 2106.82 2122.21 27.90 o 5 2 1 269.16 277.34 7.99 o 6 2 1 243.72 217.71 12.02 o 7 2 1 1819.05 1749.13 36.58 o 8 2 1 23.41 21.73 6.39 o -10 3 1 205.54 200.30 8.71 o -9 3 1 1695.99 1748.62 23.91 o -8 3 1 56.25 62.08 4.80 o -7 3 1 694.16 664.46 12.60 o -6 3 1 3885.04 3693.56 44.13 o -5 3 1 42.01 46.28 5.13 o -4 3 1 2.02 6.13 2.87 o -3 3 1 5656.19 6227.18 54.02 o -2 3 1 56.72 59.49 4.37 o -1 3 1 2442.01 2196.27 17.26 o 0 3 1 1913.56 1917.52 23.03 o 1 3 1 902.79 836.45 8.35 o 2 3 1 2680.20 2793.34 34.14 o 3 3 1 820.02 792.14 12.91 o 4 3 1 361.81 359.88 18.00 o 5 3 1 21.85 20.73 5.39 o 6 3 1 101.85 95.62 9.67 o 7 3 1 439.38 459.43 20.04 o -10 4 1 697.60 691.10 22.16 o -9 4 1 401.59 442.75 16.81 o -8 4 1 338.50 312.31 13.70 o -7 4 1 1120.74 1119.36 24.38 o -6 4 1 3700.09 3815.69 46.47 o -5 4 1 10.75 11.81 4.05 o -4 4 1 1842.92 1645.94 25.09 o -3 4 1 3113.77 2958.37 33.10 o -2 4 1 64.74 67.78 4.95 o -1 4 1 573.93 562.90 8.57 o 0 4 1 2966.73 2903.94 34.29 o 1 4 1 643.12 692.42 16.49 o 2 4 1 45.60 46.53 5.45 o 3 4 1 3397.04 3502.82 32.40 o 4 4 1 1.26 1.63 3.42 o 5 4 1 102.50 111.49 10.38 o 6 4 1 520.13 506.63 20.82 o -11 5 1 0.13 2.35 4.64 o -10 5 1 67.78 59.21 8.30 o -9 5 1 167.46 130.90 10.51 o -8 5 1 94.77 81.09 8.49 o -7 5 1 1385.10 1362.86 28.26 o -6 5 1 184.12 179.55 10.57 o -5 5 1 458.69 445.80 14.39 o -4 5 1 5747.70 5516.47 55.32 o -3 5 1 113.25 99.87 6.72 o -2 5 1 1285.98 1424.95 30.94 o -1 5 1 754.46 675.33 20.26 o 0 5 1 3140.98 2988.59 40.30 o 1 5 1 1453.08 1474.28 27.42 o 2 5 1 87.94 79.70 7.51 o 3 5 1 645.70 652.00 32.51 o 4 5 1 21.66 16.94 5.36 o 5 5 1 0.73 6.63 4.97 o -10 6 1 167.15 142.52 11.89 o -9 6 1 539.07 597.48 21.02 o -8 6 1 57.92 65.73 8.58 o -7 6 1 936.90 958.09 24.28 o -6 6 1 245.42 224.11 12.14 o -5 6 1 234.03 201.19 11.07 o -4 6 1 1693.57 1634.80 27.26 o -3 6 1 54.27 76.82 6.36 o -2 6 1 11.34 3.22 2.48 o -1 6 1 953.15 1033.25 24.06 o 0 6 1 71.07 75.00 7.96 o 1 6 1 182.57 156.00 10.25 o 2 6 1 419.13 468.73 17.17 o 3 6 1 147.08 164.39 12.34 o 4 6 1 200.53 183.83 13.48 o -10 7 1 115.82 117.67 11.65 o -9 7 1 25.28 31.81 7.60 o -8 7 1 544.74 544.06 20.20 o -7 7 1 77.16 69.32 8.82 o -6 7 1 269.48 265.20 13.57 o -5 7 1 191.52 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1206.77 1272.42 32.66 o 4 -4 10 75.90 69.57 9.47 o -4 -3 10 744.53 786.46 26.31 o -3 -3 10 75.25 53.32 8.82 o -2 -3 10 1.67 5.03 4.51 o -1 -3 10 551.75 498.00 19.09 o 0 -3 10 354.69 357.38 15.90 o 1 -3 10 59.81 78.29 5.99 o 2 -3 10 1307.45 1327.57 32.70 o 3 -3 10 1151.45 1203.25 32.25 o 4 -3 10 15.78 17.50 5.81 o -4 -2 10 953.47 1013.97 29.15 o -3 -2 10 113.25 176.82 12.73 o -2 -2 10 0.64 3.63 4.89 o -1 -2 10 497.87 542.20 19.93 o 0 -2 10 0.57 5.40 2.67 o 1 -2 10 68.02 71.15 8.25 o 2 -2 10 813.73 812.89 25.76 o 3 -2 10 54.56 59.92 8.75 o 4 -2 10 51.23 65.79 9.53 o -5 -1 10 424.46 461.71 20.49 o -4 -1 10 189.41 231.29 14.46 o -3 -1 10 5.45 13.54 5.67 o -2 -1 10 256.37 267.60 14.46 o -1 -1 10 515.51 505.44 18.44 o 0 -1 10 128.66 158.35 11.25 o 1 -1 10 131.20 127.31 11.00 o 2 -1 10 355.85 303.97 16.31 o 3 -1 10 12.99 1.36 4.31 o -5 0 10 408.76 395.20 18.67 o -4 0 10 67.48 95.45 10.40 o -3 0 10 145.92 143.26 11.39 o -1 0 10 454.73 427.46 17.79 o 0 0 10 6.59 -1.95 3.55 o 1 0 10 50.37 42.52 7.63 o 2 0 10 645.48 661.79 24.67 o -5 1 10 420.41 426.18 19.08 o -4 1 10 0.10 0.23 5.05 o -2 1 10 304.03 346.54 16.23 o -1 1 10 20.05 29.93 6.10 o 0 1 10 27.97 22.88 6.00 o 1 1 10 293.54 234.29 15.08 o -2 2 10 645.64 742.99 24.42 o -1 2 10 7.26 26.20 6.39 o -1 -4 11 27.57 38.40 8.41 o 0 -4 11 2.39 2.32 4.92 o 1 -4 11 277.36 362.43 17.47 o 2 -4 11 22.11 20.20 5.42 o -1 -3 11 57.63 53.00 8.72 o 0 -3 11 140.96 127.61 11.25 o 1 -3 11 202.33 194.17 12.59 o 2 -3 11 87.90 131.90 11.46 o -2 -2 11 12.65 31.00 7.45 o -1 -2 11 9.02 12.46 6.11 o 1 -2 11 74.14 71.21 8.84 o 0 -1 11 468.27 462.73 19.84 o