#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/05/2230529.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_2230529_Fobs loop_ _publ_author_name 'Wang, Yan-Li' 'Chang, Guang-Jun' 'Liu, Bing-Xin' _publ_section_title ; Aquabis(3,5-dimethyl-1H-pyrazole-\kN^2^)(oxydiacetato-\k^3^O,O',O'')copper(II) dihydrate ; _journal_coeditor_code XU5195 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m682 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.219 _cell_angle_beta 104.880 _cell_angle_gamma 93.769 _cell_length_a 7.5502 _cell_length_b 10.6264 _cell_length_c 12.6871 _exptl_crystal_F_000 462.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file xu5195Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dm55' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.93 _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 10315.60 10708.45 106.57 o 2 0 0 57.68 33.01 6.96 o 3 0 0 2482.64 2253.98 50.30 o 4 0 0 129.90 137.05 16.71 o 5 0 0 125.20 165.87 21.34 o 6 0 0 4.46 -5.53 8.20 o 7 0 0 50.80 44.72 24.65 o 8 0 0 4.33 6.99 10.95 o -8 1 0 3.92 20.21 11.08 o -7 1 0 66.65 47.77 17.82 o -6 1 0 550.88 546.05 36.56 o -5 1 0 5.79 4.12 9.71 o -4 1 0 617.08 573.13 29.05 o -3 1 0 4820.98 5100.08 83.14 o -2 1 0 7461.90 7651.44 95.45 o -1 1 0 1534.43 1602.53 37.08 o 1 1 0 5752.73 5620.93 64.66 o 2 1 0 395.66 463.66 13.69 o 3 1 0 1328.25 1281.29 37.58 o 4 1 0 986.63 858.60 26.01 o 5 1 0 304.38 289.12 34.61 o 6 1 0 5.63 13.32 10.20 o 7 1 0 259.45 222.61 22.14 o 8 1 0 111.99 72.49 18.28 o -8 2 0 40.99 51.91 20.63 o -7 2 0 154.90 227.32 30.50 o -6 2 0 929.19 859.87 44.44 o -5 2 0 114.38 139.03 20.19 o -4 2 0 329.94 372.97 25.04 o -3 2 0 308.15 287.15 8.34 o -2 2 0 7303.43 7164.88 60.10 o -1 2 0 53.88 20.74 2.48 o 0 2 0 293.20 424.87 9.70 o 1 2 0 2.67 3.33 5.42 o 2 2 0 3406.76 3143.89 54.46 o 3 2 0 2325.80 2339.43 53.18 o 4 2 0 244.24 319.41 24.47 o 5 2 0 7.01 -9.82 9.82 o 6 2 0 65.52 101.63 22.82 o 7 2 0 527.52 602.03 46.77 o 8 2 0 403.39 381.96 43.34 o -8 3 0 3.55 4.27 16.16 o -7 3 0 17.72 19.76 15.41 o -6 3 0 993.57 1014.40 50.01 o -5 3 0 3062.67 3023.90 79.46 o -4 3 0 4931.65 4752.94 52.01 o -3 3 0 3717.97 3728.10 32.70 o -2 3 0 3396.32 3170.20 26.04 o -1 3 0 688.71 724.15 10.20 o 0 3 0 7879.00 7870.88 58.86 o 1 3 0 544.17 491.59 19.64 o 2 3 0 2327.32 2758.82 54.17 o 3 3 0 643.28 800.96 32.62 o 4 3 0 498.12 376.30 25.92 o 5 3 0 73.53 117.34 20.63 o 6 3 0 176.96 169.02 27.39 o 7 3 0 304.49 298.34 37.04 o 8 3 0 243.47 192.52 35.76 o -8 4 0 139.08 129.49 27.11 o -7 4 0 409.97 378.37 35.35 o -6 4 0 1281.99 1263.93 57.13 o -5 4 0 1625.42 1514.81 56.97 o -4 4 0 2001.83 2054.58 25.76 o -3 4 0 2949.60 3044.88 29.44 o -2 4 0 776.27 743.83 12.35 o -1 4 0 1609.53 1663.75 22.10 o 0 4 0 6.64 -2.33 6.26 o 1 4 0 123.73 153.01 8.80 o 2 4 0 992.90 952.69 32.68 o 3 4 0 1.97 5.61 11.27 o 4 4 0 21.58 6.74 12.05 o 5 4 0 1.68 5.40 14.80 o 6 4 0 23.98 32.44 19.14 o 7 4 0 89.43 100.73 27.53 o -8 5 0 49.61 9.40 16.06 o -7 5 0 103.00 140.99 28.54 o -6 5 0 89.47 97.45 20.53 o -5 5 0 39.95 42.94 13.57 o -4 5 0 1.93 3.82 3.58 o -3 5 0 1795.38 1733.19 22.14 o -2 5 0 5273.37 4716.48 37.79 o -1 5 0 454.92 413.90 12.21 o 0 5 0 91.48 55.35 6.01 o 1 5 0 39.28 15.38 6.08 o 2 5 0 371.74 311.57 21.03 o 3 5 0 787.41 955.14 40.10 o 4 5 0 636.69 649.58 36.87 o 5 5 0 399.81 397.55 35.85 o 6 5 0 72.24 49.97 20.74 o 7 5 0 4.00 8.10 20.04 o -7 6 0 275.21 209.41 33.25 o -6 6 0 4.79 19.67 14.51 o -5 6 0 184.67 192.59 26.62 o -4 6 0 0.82 -2.14 8.10 o -3 6 0 0.88 1.57 3.05 o -2 6 0 198.14 260.11 10.69 o -1 6 0 422.60 397.31 13.00 o 0 6 0 607.28 583.08 16.45 o 1 6 0 360.59 344.27 14.23 o 2 6 0 583.43 729.31 22.61 o 3 6 0 1178.59 1146.67 45.70 o 4 6 0 633.65 696.53 41.43 o 5 6 0 1051.13 921.16 49.93 o 6 6 0 324.01 338.16 37.15 o 7 6 0 11.61 28.08 24.47 o -7 7 0 229.23 238.50 36.56 o -6 7 0 202.50 228.17 32.55 o -5 7 0 1.16 8.04 10.94 o -4 7 0 140.11 136.65 23.61 o -3 7 0 92.33 92.54 17.97 o -1 7 0 125.20 115.65 16.30 o 0 7 0 212.58 247.46 12.50 o 1 7 0 114.13 118.39 10.56 o 2 7 0 958.35 914.47 26.39 o 3 7 0 507.06 473.96 21.90 o 4 7 0 258.48 266.91 29.03 o 5 7 0 400.62 430.25 38.85 o 6 7 0 99.26 111.34 27.33 o -7 8 0 198.07 207.03 35.72 o -6 8 0 401.10 346.37 39.90 o -5 8 0 186.08 216.04 32.28 o -4 8 0 168.38 168.94 27.17 o -3 8 0 34.49 42.09 15.08 o -2 8 0 44.55 37.77 13.99 o -1 8 0 115.93 118.46 18.76 o 0 8 0 51.30 68.03 8.80 o 1 8 0 195.46 198.23 13.61 o 2 8 0 106.59 121.74 13.32 o 3 8 0 64.38 90.79 13.06 o 4 8 0 4.72 1.04 9.08 o 5 8 0 158.26 163.65 18.98 o 6 8 0 200.33 205.55 22.27 o -6 9 0 81.75 79.57 24.67 o -5 9 0 25.64 39.35 19.11 o -4 9 0 522.29 557.35 42.19 o -3 9 0 385.73 380.28 33.58 o -2 9 0 80.27 59.18 17.16 o -1 9 0 408.63 472.18 32.68 o 0 9 0 585.35 566.35 33.94 o 1 9 0 757.10 650.90 37.79 o 2 9 0 197.45 222.90 16.90 o 3 9 0 23.00 20.05 10.41 o 4 9 0 25.64 29.55 11.41 o 5 9 0 147.15 145.67 19.09 o -5 10 0 4.99 -1.10 17.55 o -4 10 0 235.33 259.31 36.42 o -3 10 0 714.13 690.67 44.57 o -2 10 0 237.07 261.98 30.98 o -1 10 0 158.66 171.40 24.71 o 0 10 0 552.26 540.47 35.85 o 1 10 0 339.51 319.04 30.94 o 2 10 0 3.09 -6.89 6.96 o 3 10 0 7.54 10.35 14.15 o 4 10 0 27.64 32.45 13.08 o -4 11 0 25.74 25.04 19.95 o -3 11 0 68.96 65.71 22.09 o -2 11 0 105.04 97.51 21.98 o -1 11 0 9.77 8.35 13.87 o 0 11 0 8.60 6.69 13.24 o 1 11 0 175.60 178.23 27.62 o 2 11 0 59.31 62.88 20.17 o 3 11 0 162.77 184.51 30.59 o -3 12 0 21.83 6.91 16.54 o -2 12 0 86.73 86.37 23.96 o -1 12 0 6.33 8.55 14.29 o 0 12 0 117.63 96.88 24.12 o 1 12 0 126.59 122.18 25.97 o 2 12 0 94.02 82.32 23.65 o -2 -12 1 193.86 149.49 27.62 o -1 -12 1 111.32 103.02 24.56 o 0 -12 1 9.00 17.97 15.66 o 1 -12 1 65.81 57.11 20.52 o 2 -12 1 78.65 109.05 25.86 o 3 -12 1 26.97 61.57 22.92 o -3 -11 1 24.86 14.32 19.73 o -2 -11 1 46.78 48.36 18.28 o -1 -11 1 16.04 15.42 14.27 o 0 -11 1 1.90 -5.26 12.55 o 1 -11 1 18.08 6.76 12.79 o 2 -11 1 184.15 207.52 29.88 o 3 -11 1 449.73 480.71 40.35 o 4 -11 1 292.81 262.62 39.20 o -4 -10 1 45.53 49.08 14.57 o -3 -10 1 78.63 84.76 14.23 o -2 -10 1 8.23 13.28 8.30 o -1 -10 1 1.73 6.34 11.58 o 0 -10 1 63.78 42.70 15.66 o 1 -10 1 272.80 241.89 28.06 o 2 -10 1 114.91 96.46 20.88 o 3 -10 1 373.62 347.05 35.85 o 4 -10 1 463.03 460.36 41.80 o 5 -10 1 347.92 376.76 43.82 o -5 -9 1 171.19 146.00 35.86 o -4 -9 1 32.69 51.94 12.97 o -3 -9 1 52.39 57.71 11.81 o -2 -9 1 15.96 11.47 7.88 o -1 -9 1 123.85 128.30 12.63 o 0 -9 1 19.92 5.77 10.32 o 1 -9 1 99.60 83.69 17.44 o 2 -9 1 3.49 5.11 9.96 o 3 -9 1 27.56 32.44 15.73 o 4 -9 1 1.10 9.29 15.19 o 5 -9 1 148.46 87.78 25.17 o 6 -9 1 214.68 181.64 35.48 o -6 -8 1 112.01 106.98 24.11 o -5 -8 1 91.74 106.74 15.77 o -4 -8 1 1.94 11.12 12.04 o -3 -8 1 40.49 51.49 10.90 o -2 -8 1 122.66 83.73 11.20 o -1 -8 1 1328.25 1288.12 29.78 o 0 -8 1 1790.04 1839.46 34.04 o 1 -8 1 613.10 589.02 19.26 o 2 -8 1 647.89 625.62 36.03 o 3 -8 1 189.36 198.78 26.56 o 4 -8 1 66.53 60.30 19.51 o 5 -8 1 10.48 16.23 15.35 o 6 -8 1 131.15 178.21 33.92 o -6 -7 1 7.12 4.07 10.12 o -5 -7 1 133.07 150.49 18.01 o -4 -7 1 102.97 111.08 16.07 o -3 -7 1 235.55 245.09 16.87 o -2 -7 1 950.64 947.65 26.08 o -1 -7 1 2241.92 2150.75 36.33 o 0 -7 1 3111.42 3021.30 42.16 o 1 -7 1 2404.64 2318.96 35.75 o 2 -7 1 1585.75 1612.65 29.54 o 3 -7 1 114.84 85.12 18.26 o 4 -7 1 6.17 16.54 12.57 o 5 -7 1 104.26 111.57 23.63 o 6 -7 1 56.79 56.71 19.82 o 7 -7 1 7.51 -12.05 14.36 o -7 -6 1 88.60 55.45 25.74 o -6 -6 1 8.94 16.83 19.56 o -5 -6 1 119.29 126.54 23.92 o -4 -6 1 202.90 294.65 25.40 o -3 -6 1 51.65 44.94 9.86 o -2 -6 1 1033.93 1189.29 27.41 o -1 -6 1 1099.14 1157.27 24.80 o 0 -6 1 15.26 19.54 4.88 o 1 -6 1 398.58 375.97 15.59 o 2 -6 1 2162.50 2086.20 32.03 o 3 -6 1 1518.77 1374.92 27.07 o 4 -6 1 141.52 149.23 12.19 o 5 -6 1 17.40 16.89 12.86 o 6 -6 1 5.52 10.11 10.75 o 7 -6 1 58.53 49.40 21.47 o -7 -5 1 60.66 64.15 24.12 o -6 -5 1 22.77 15.08 17.79 o -5 -5 1 63.79 65.34 20.28 o -4 -5 1 595.24 595.75 34.86 o -3 -5 1 252.85 244.76 22.64 o -2 -5 1 92.04 173.68 11.32 o -1 -5 1 224.90 285.29 11.78 o 0 -5 1 53.31 74.08 6.84 o 1 -5 1 55.12 65.33 6.36 o 2 -5 1 399.30 393.99 12.77 o 3 -5 1 676.89 731.79 14.16 o 4 -5 1 132.70 132.53 11.16 o 5 -5 1 55.80 79.30 11.44 o 6 -5 1 40.95 60.28 19.09 o 7 -5 1 107.55 134.38 26.67 o 8 -5 1 398.42 387.11 44.24 o -8 -4 1 140.08 144.45 32.73 o -7 -4 1 283.74 269.55 34.22 o -6 -4 1 146.01 167.33 26.23 o -5 -4 1 342.57 304.35 28.48 o -4 -4 1 4800.37 4936.65 92.50 o -3 -4 1 3825.29 3848.74 72.79 o 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780.79 19.25 o 2 0 1 2015.09 1904.26 56.21 o 3 0 1 9.91 27.73 9.25 o 4 0 1 237.30 181.24 19.47 o 5 0 1 181.10 193.02 19.38 o 6 0 1 372.03 313.85 23.73 o 7 0 1 505.97 485.26 34.00 o 8 0 1 36.07 56.98 16.41 o -8 1 1 7.33 15.21 9.58 o -7 1 1 346.93 332.14 33.37 o -6 1 1 1478.94 1633.96 59.44 o -5 1 1 892.60 948.26 41.07 o -4 1 1 991.69 948.20 36.42 o -3 1 1 256.80 243.81 16.14 o -2 1 1 194.02 225.22 12.69 o -1 1 1 421.78 388.63 12.18 o 0 1 1 4954.43 5030.36 37.74 o 1 1 1 8372.53 8741.25 96.50 o 2 1 1 0.07 8.14 4.86 o 3 1 1 548.75 483.05 19.49 o 4 1 1 28.24 13.93 6.69 o 5 1 1 87.52 138.22 15.53 o 6 1 1 82.44 83.25 15.65 o 7 1 1 404.06 478.58 46.67 o 8 1 1 201.60 146.87 33.28 o -8 2 1 6.27 -2.47 13.61 o -7 2 1 12.82 5.33 11.10 o -6 2 1 4.14 13.70 10.68 o -5 2 1 821.44 716.50 36.91 o -4 2 1 2236.18 2374.84 36.39 o -3 2 1 2473.27 2340.81 31.98 o -2 2 1 8926.22 8820.75 72.98 o -1 2 1 2286.03 2359.94 25.45 o 0 2 1 443.81 308.81 16.92 o 1 2 1 3519.30 3696.74 56.44 o 2 2 1 1452.97 1241.96 35.23 o 3 2 1 14.86 28.96 10.00 o 4 2 1 24.05 15.41 10.66 o 5 2 1 188.32 167.41 23.89 o 6 2 1 94.67 113.61 25.37 o 7 2 1 83.37 62.28 24.03 o 8 2 1 62.47 19.69 24.22 o -8 3 1 31.14 -7.82 13.94 o -7 3 1 82.06 90.03 21.36 o -6 3 1 2.33 9.20 10.00 o -5 3 1 595.72 594.29 31.73 o -4 3 1 3194.04 3400.73 44.26 o -3 3 1 2258.77 2113.68 30.57 o -2 3 1 2589.11 2403.47 21.28 o -1 3 1 46.58 64.97 5.47 o 0 3 1 105.75 92.91 10.00 o 1 3 1 791.67 534.18 22.11 o 2 3 1 177.86 260.55 19.29 o 3 3 1 640.70 577.65 30.08 o 4 3 1 104.04 60.27 16.49 o 5 3 1 45.45 31.32 17.51 o 6 3 1 33.84 33.67 19.89 o 7 3 1 2.95 -7.91 18.94 o 8 3 1 3.64 -6.70 21.29 o -8 4 1 45.92 30.55 18.28 o -7 4 1 30.99 8.52 13.83 o -6 4 1 36.90 3.57 9.69 o -5 4 1 10.93 16.29 5.57 o -4 4 1 214.12 199.72 11.12 o -3 4 1 7.30 15.11 3.10 o -2 4 1 77.30 54.55 3.72 o -1 4 1 1195.19 1155.27 14.31 o 0 4 1 113.27 130.27 8.77 o 1 4 1 86.62 138.43 13.96 o 2 4 1 812.61 750.00 31.91 o 3 4 1 665.98 575.27 32.31 o 4 4 1 785.67 952.47 43.28 o 5 4 1 619.45 607.82 41.40 o 6 4 1 234.12 160.68 27.44 o 7 4 1 77.21 53.76 24.97 o -8 5 1 210.37 208.31 33.76 o -7 5 1 933.90 841.98 50.98 o -6 5 1 268.80 209.21 28.36 o -5 5 1 152.20 147.70 22.24 o -4 5 1 555.19 572.47 28.68 o -3 5 1 169.35 198.15 14.15 o -2 5 1 502.09 639.62 11.18 o -1 5 1 19.21 19.36 7.71 o 0 5 1 15.46 8.82 3.72 o 1 5 1 1.08 6.10 7.44 o 2 5 1 1944.89 1949.36 52.77 o 3 5 1 212.76 232.64 24.27 o 4 5 1 391.78 451.00 34.11 o 5 5 1 787.92 829.57 48.01 o 6 5 1 439.12 373.59 38.03 o 7 5 1 281.99 249.49 37.24 o -8 6 1 209.52 237.65 37.39 o -7 6 1 1054.57 977.42 56.02 o -6 6 1 404.58 396.91 34.90 o -5 6 1 44.68 78.97 18.35 o -4 6 1 304.28 304.49 19.76 o -3 6 1 445.15 470.88 17.35 o -2 6 1 123.18 105.18 5.91 o -1 6 1 212.48 232.59 9.98 o 0 6 1 595.09 613.00 16.52 o 1 6 1 1.63 12.75 9.50 o 2 6 1 310.72 316.37 25.77 o 3 6 1 4.90 9.21 14.64 o 4 6 1 135.00 151.95 25.99 o 5 6 1 443.50 543.54 41.91 o 6 6 1 265.34 194.99 33.05 o 7 6 1 83.67 124.47 32.94 o -7 7 1 128.72 118.66 28.43 o -6 7 1 119.49 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