#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205490.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_2205490_Fobs loop_ _publ_author_name 'Liu, Yong' _publ_section_title ; Tetraaquabis(hydrogen maleato)cadmium(II) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m669 _journal_page_last m670 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 110.151 _cell_angle_beta 105.133 _cell_angle_gamma 92.302 _cell_length_a 5.4094 _cell_length_b 7.4222 _cell_length_c 9.4238 _exptl_crystal_F_000 206.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file hb6162Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 001 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 104.56 _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 4906.90 5846.60 79.66 o 3 0 0 452.33 433.90 4.66 o 4 0 0 309.80 322.03 4.83 o 5 0 0 336.62 342.13 5.85 o 6 0 0 342.87 357.48 6.96 o -6 1 0 153.64 151.92 4.65 o -5 1 0 266.36 270.93 5.36 o -4 1 0 107.22 108.56 2.93 o -3 1 0 138.45 130.10 2.67 o -2 1 0 2117.25 1714.10 8.41 o -1 1 0 2902.62 2874.48 144.36 o 0 1 0 1099.66 1124.08 31.12 o 1 1 0 1509.25 1462.15 36.40 o 2 1 0 2216.29 2175.52 8.80 o 3 1 0 1513.42 1552.67 8.81 o 4 1 0 670.10 685.03 6.85 o 5 1 0 227.83 228.94 4.80 o 6 1 0 178.90 165.92 4.84 o -6 2 0 125.11 114.98 4.16 o -5 2 0 434.06 411.03 6.63 o -4 2 0 331.03 311.30 4.97 o -3 2 0 827.94 748.54 6.60 o -2 2 0 811.55 748.46 5.45 o 0 2 0 681.45 690.23 3.54 o 1 2 0 4807.54 5091.52 177.12 o 2 2 0 898.55 884.81 5.78 o 3 2 0 468.57 467.83 4.90 o 4 2 0 267.52 277.28 4.49 o 5 2 0 93.48 95.95 3.31 o -6 3 0 52.98 53.70 3.13 o -5 3 0 202.32 184.36 4.60 o -4 3 0 499.66 469.02 6.27 o -3 3 0 379.74 412.23 5.12 o -2 3 0 818.62 828.52 6.20 o -1 3 0 945.82 924.63 25.15 o 0 3 0 283.56 285.72 8.98 o 1 3 0 1297.30 1304.60 25.47 o 2 3 0 972.67 925.91 6.62 o 3 3 0 87.54 93.05 2.46 o 4 3 0 169.16 162.51 3.67 o 5 3 0 153.33 156.41 4.25 o -6 4 0 56.41 51.05 3.27 o -5 4 0 227.87 240.15 5.37 o -4 4 0 404.02 394.46 6.02 o -3 4 0 139.43 148.74 3.31 o -2 4 0 200.94 200.44 3.35 o -1 4 0 699.65 700.22 13.90 o 0 4 0 1136.26 1139.23 46.80 o 1 4 0 1143.59 1158.86 15.28 o 2 4 0 293.51 303.46 4.33 o 3 4 0 172.02 162.81 3.46 o 4 4 0 208.27 192.86 4.38 o 5 4 0 75.85 68.98 3.12 o -5 5 0 127.07 122.67 4.74 o -4 5 0 205.68 205.76 4.94 o -3 5 0 138.16 132.27 3.39 o -2 5 0 285.28 305.06 4.55 o -1 5 0 1077.96 1108.70 6.92 o 0 5 0 255.73 255.32 3.20 o 1 5 0 67.62 69.73 1.67 o 2 5 0 584.28 562.99 6.44 o 3 5 0 255.53 261.17 4.82 o 4 5 0 45.48 45.62 2.54 o -4 6 0 234.36 222.35 5.28 o -3 6 0 428.74 432.74 6.51 o -2 6 0 198.21 204.16 4.11 o -1 6 0 83.83 86.93 2.62 o 0 6 0 210.77 226.76 2.96 o 1 6 0 432.99 439.20 4.21 o 2 6 0 293.98 298.35 5.41 o 3 6 0 109.42 105.22 3.59 o -3 7 0 141.87 137.28 4.08 o -2 7 0 35.15 37.67 2.23 o -1 7 0 86.81 85.41 2.14 o 0 7 0 316.49 321.77 3.94 o 1 7 0 185.98 184.78 3.09 o 2 7 0 169.43 171.33 4.45 o -2 8 0 65.89 65.25 3.11 o -1 8 0 31.47 30.48 1.60 o 0 8 0 43.01 43.22 2.98 o 1 8 0 64.57 68.00 2.32 o -2 -8 1 56.80 51.48 3.25 o -1 -8 1 143.65 141.40 3.05 o 0 -8 1 126.20 131.94 4.68 o 1 -8 1 43.98 42.96 1.86 o 2 -8 1 78.84 73.02 3.20 o -3 -7 1 86.58 95.20 3.74 o -2 -7 1 70.56 70.99 3.14 o -1 -7 1 167.03 172.52 2.95 o 0 -7 1 208.16 215.34 3.74 o 1 -7 1 151.82 150.06 2.79 o 2 -7 1 160.70 160.25 4.31 o 3 -7 1 103.50 99.32 3.51 o -4 -6 1 38.97 38.44 2.49 o -3 -6 1 135.02 138.09 3.93 o -2 -6 1 142.28 143.40 3.66 o -1 -6 1 328.43 323.11 3.99 o 0 -6 1 637.08 648.84 6.36 o 1 -6 1 162.02 170.35 4.00 o 2 -6 1 107.94 103.39 3.03 o 3 -6 1 255.19 256.27 5.09 o 4 -6 1 99.28 94.22 3.99 o -4 -5 1 44.21 40.88 2.38 o -3 -5 1 187.19 180.35 4.00 o -2 -5 1 455.27 456.92 5.66 o -1 -5 1 199.68 198.40 3.15 o 0 -5 1 188.60 190.50 2.40 o 1 -5 1 633.39 646.06 11.01 o 2 -5 1 370.19 385.21 5.14 o 3 -5 1 211.60 208.44 4.36 o 4 -5 1 176.42 176.06 4.38 o 5 -5 1 89.25 88.19 3.61 o -5 -4 1 202.98 201.19 4.97 o -4 -4 1 94.93 101.17 3.09 o -3 -4 1 327.86 342.46 4.84 o -2 -4 1 598.62 630.60 5.94 o -1 -4 1 574.28 621.81 12.12 o 0 -4 1 1862.04 1837.57 38.61 o 1 -4 1 622.57 617.16 19.35 o 2 -4 1 56.56 66.12 2.19 o 3 -4 1 130.10 123.84 3.10 o 4 -4 1 506.78 498.71 6.78 o 5 -4 1 175.90 157.50 4.51 o -5 -3 1 332.59 313.10 5.70 o -4 -3 1 645.66 597.11 6.75 o -3 -3 1 363.26 366.41 4.62 o -2 -3 1 1473.58 1525.09 8.48 o -1 -3 1 3273.21 3399.44 9.46 o 0 -3 1 426.56 414.95 10.56 o 1 -3 1 774.19 814.38 9.40 o 2 -3 1 1462.81 1475.18 8.76 o 3 -3 1 305.79 292.71 4.39 o 4 -3 1 150.50 145.55 3.66 o 5 -3 1 104.71 97.45 3.75 o 6 -3 1 47.61 40.28 3.24 o -6 -2 1 174.15 168.18 5.12 o -5 -2 1 673.32 641.42 7.81 o -4 -2 1 458.77 426.17 5.35 o -3 -2 1 61.27 52.91 1.68 o -2 -2 1 343.57 306.40 3.26 o -1 -2 1 1514.17 1526.48 22.32 o 0 -2 1 5840.80 6113.57 10.82 o 1 -2 1 10933.15 10404.24 212.46 o 2 -2 1 2293.33 2078.42 10.04 o 3 -2 1 24.42 24.48 1.37 o 4 -2 1 99.10 98.79 2.99 o 5 -2 1 263.93 263.38 5.56 o 6 -2 1 186.75 184.92 5.39 o -6 -1 1 178.33 185.96 5.02 o -5 -1 1 95.91 90.01 3.14 o -4 -1 1 546.79 546.27 6.00 o -3 -1 1 594.89 533.53 4.83 o -2 -1 1 92.46 71.67 1.42 o -1 -1 1 2556.70 2667.72 101.52 o 0 -1 1 2360.02 2039.77 6.78 o 1 -1 1 988.58 948.02 40.20 o 2 -1 1 3086.90 3016.02 11.79 o 3 -1 1 912.35 996.25 7.48 o 4 -1 1 303.49 329.89 5.09 o 5 -1 1 493.88 528.41 7.58 o 6 -1 1 178.66 175.38 5.18 o -6 0 1 74.36 82.21 3.76 o -5 0 1 312.63 323.42 5.70 o -4 0 1 1084.34 1143.15 9.15 o -3 0 1 1271.26 1321.50 8.38 o -2 0 1 150.10 150.00 2.22 o -1 0 1 54.83 53.04 2.72 o 0 0 1 1672.67 1881.50 3.37 o 1 0 1 1289.68 1350.47 50.03 o 2 0 1 846.32 865.21 5.47 o 3 0 1 1027.50 1089.78 7.59 o 4 0 1 442.67 466.58 5.91 o 5 0 1 101.27 112.44 3.47 o 6 0 1 106.76 117.80 4.62 o -6 1 1 198.36 197.50 5.30 o -5 1 1 174.68 181.11 4.39 o -4 1 1 314.79 289.76 4.66 o -3 1 1 1447.16 1436.47 8.95 o -2 1 1 1351.61 1336.52 6.86 o -1 1 1 1709.31 1584.15 53.05 o 0 1 1 1524.83 1487.08 31.59 o 1 1 1 20.79 24.47 0.98 o 2 1 1 1436.91 1428.97 7.35 o 3 1 1 1680.21 1760.51 9.86 o 4 1 1 65.96 67.25 2.37 o 5 1 1 28.79 28.18 2.08 o -6 2 1 144.98 136.88 4.76 o -5 2 1 381.93 358.61 6.18 o -4 2 1 434.17 429.82 5.74 o -3 2 1 782.06 771.42 6.53 o -2 2 1 978.30 943.21 6.02 o 0 2 1 802.31 809.19 10.11 o 1 2 1 5570.73 6071.10 152.58 o 2 2 1 1115.09 1086.94 6.84 o 3 2 1 71.22 66.01 2.06 o 4 2 1 233.84 217.01 4.21 o 5 2 1 128.95 118.57 3.76 o -6 3 1 227.38 202.77 5.56 o -5 3 1 440.15 430.15 6.95 o -4 3 1 334.04 328.40 5.17 o -3 3 1 438.64 431.01 5.13 o -2 3 1 601.57 608.17 5.23 o -1 3 1 752.91 746.35 10.45 o 0 3 1 2074.01 1978.22 56.90 o 1 3 1 746.51 737.44 22.12 o 2 3 1 83.08 78.43 2.06 o 3 3 1 351.38 338.80 4.75 o 4 3 1 332.68 335.82 5.42 o 5 3 1 110.96 108.75 3.81 o -6 4 1 21.01 18.27 2.11 o -5 4 1 190.53 189.44 4.93 o -4 4 1 566.60 588.18 7.25 o -3 4 1 497.30 515.87 5.98 o -2 4 1 1108.90 1168.12 8.13 o -1 4 1 900.84 905.60 29.66 o 0 4 1 58.59 57.81 2.25 o 1 4 1 485.76 485.93 7.41 o 2 4 1 862.97 867.31 7.48 o 3 4 1 283.83 286.32 4.76 o 4 4 1 193.93 175.54 4.34 o -5 5 1 69.74 69.47 3.29 o -4 5 1 220.69 222.25 4.85 o -3 5 1 282.98 288.46 4.86 o -2 5 1 357.90 360.46 4.98 o -1 5 1 240.49 241.85 6.78 o 0 5 1 136.35 136.74 3.38 o 1 5 1 419.18 426.40 3.86 o 2 5 1 765.72 754.07 7.75 o 3 5 1 412.38 396.45 6.47 o 4 5 1 60.83 56.08 3.02 o -4 6 1 87.25 85.77 3.39 o -3 6 1 133.46 132.17 3.81 o -2 6 1 73.23 79.12 2.85 o -1 6 1 144.79 151.17 2.49 o 0 6 1 96.59 96.00 3.36 o 1 6 1 126.13 123.85 2.68 o 2 6 1 219.78 214.83 4.60 o 3 6 1 74.97 73.83 3.29 o -3 7 1 117.46 120.19 3.94 o -2 7 1 93.26 95.35 3.34 o -1 7 1 112.91 110.66 3.32 o 0 7 1 85.11 86.96 2.23 o 1 7 1 0.59 0.69 0.79 o 2 7 1 1.85 4.79 1.17 o -2 8 1 76.95 74.15 3.29 o -1 8 1 87.45 89.61 2.51 o 0 8 1 77.38 76.05 2.49 o -2 -8 2 48.04 49.80 2.85 o -1 -8 2 103.29 101.57 3.84 o 0 -8 2 148.26 138.77 2.90 o 1 -8 2 120.80 115.50 2.70 o 2 -8 2 65.47 64.95 3.12 o -3 -7 2 50.97 54.13 2.90 o -2 -7 2 36.29 35.97 2.32 o -1 -7 2 227.58 223.59 3.47 o 0 -7 2 138.41 145.52 3.74 o 1 -7 2 36.85 36.10 1.52 o 2 -7 2 195.49 181.19 4.40 o 3 -7 2 148.12 146.12 4.25 o -4 -6 2 73.05 79.84 3.29 o -3 -6 2 79.09 77.77 3.07 o -2 -6 2 231.38 234.86 4.52 o -1 -6 2 431.06 456.49 4.21 o 0 -6 2 536.28 553.35 4.55 o 1 -6 2 217.72 216.58 3.85 o 2 -6 2 49.86 48.31 2.26 o 3 -6 2 40.58 39.89 2.23 o 4 -6 2 46.50 50.60 2.85 o -5 -5 2 68.34 66.43 3.29 o -4 -5 2 172.44 160.00 4.13 o -3 -5 2 873.53 876.04 8.56 o -2 -5 2 610.19 632.35 6.63 o -1 -5 2 395.31 425.61 3.64 o 0 -5 2 918.12 924.97 5.33 o 1 -5 2 491.21 494.13 11.94 o 2 -5 2 315.33 323.87 4.86 o 3 -5 2 344.43 345.90 5.47 o 4 -5 2 73.12 73.99 2.99 o 5 -5 2 32.25 28.78 2.51 o -5 -4 2 429.82 411.78 6.87 o -4 -4 2 689.45 655.31 7.54 o -3 -4 2 283.96 276.90 4.45 o -2 -4 2 58.09 54.84 1.84 o -1 -4 2 65.48 68.41 1.40 o 0 -4 2 2175.49 2213.26 16.33 o 1 -4 2 4431.10 4452.92 105.12 o 2 -4 2 946.46 963.62 7.72 o 3 -4 2 260.58 255.59 4.45 o 4 -4 2 177.70 167.01 4.15 o 5 -4 2 50.75 42.65 2.92 o -6 -3 2 172.02 163.67 4.94 o -5 -3 2 422.05 407.95 6.30 o -4 -3 2 164.72 154.98 3.63 o -3 -3 2 202.89 200.47 3.43 o -2 -3 2 805.94 762.99 5.97 o -1 -3 2 926.79 904.53 14.07 o 0 -3 2 824.68 797.89 26.88 o 1 -3 2 925.68 854.48 21.76 o 2 -3 2 825.72 835.04 6.68 o 3 -3 2 965.24 970.97 8.31 o 4 -3 2 439.48 418.82 6.15 o 5 -3 2 129.06 134.48 4.39 o -6 -2 2 41.58 39.79 2.76 o -5 -2 2 229.53 214.13 4.47 o -4 -2 2 762.34 723.69 6.89 o -3 -2 2 676.34 673.54 5.73 o -2 -2 2 1983.27 2028.36 9.38 o -1 -2 2 795.01 748.01 14.24 o 1 -2 2 2038.68 1826.08 68.87 o 2 -2 2 2307.47 2304.10 11.02 o 3 -2 2 137.49 152.13 3.12 o 4 -2 2 299.28 322.17 5.28 o 5 -2 2 245.02 258.88 5.58 o 6 -2 2 43.88 45.38 3.11 o -6 -1 2 95.61 106.82 3.84 o -5 -1 2 133.03 137.07 3.71 o -4 -1 2 486.72 513.80 5.73 o -3 -1 2 1357.45 1366.09 7.79 o -2 -1 2 1317.35 1241.87 7.01 o -1 -1 2 1636.41 1613.99 107.50 o 0 -1 2 1563.94 1587.81 37.00 o 1 -1 2 680.27 676.57 22.25 o 2 -1 2 661.23 733.12 5.51 o 3 -1 2 703.97 779.40 6.80 o 4 -1 2 374.40 401.77 5.75 o 5 -1 2 129.58 132.83 4.26 o 6 -1 2 35.62 33.43 2.55 o -6 0 2 115.82 124.14 4.60 o -5 0 2 244.03 246.62 5.05 o -4 0 2 1778.62 1678.60 11.55 o -3 0 2 1088.93 1108.50 7.56 o -2 0 2 9.17 11.12 0.63 o -1 0 2 1667.82 1510.72 50.30 o 0 0 2 1079.99 1035.70 20.42 o 1 0 2 470.46 533.88 2.59 o 2 0 2 3053.13 3355.38 12.61 o 3 0 2 781.92 821.29 6.85 o 4 0 2 76.66 80.13 2.82 o 5 0 2 149.02 155.05 4.28 o -6 1 2 412.74 365.11 7.54 o -5 1 2 697.54 663.08 8.24 o -4 1 2 442.03 454.12 5.70 o -3 1 2 853.66 840.46 6.40 o -2 1 2 1344.48 1221.75 6.38 o -1 1 2 1180.62 1092.65 65.89 o 0 1 2 2304.39 2377.96 43.86 o 1 1 2 900.38 858.07 3.59 o 2 1 2 498.36 496.59 4.53 o 3 1 2 645.01 660.79 6.16 o 4 1 2 141.48 150.51 3.70 o 5 1 2 71.05 72.95 3.12 o -6 2 2 113.60 107.84 4.05 o -5 2 2 58.58 59.20 2.76 o -4 2 2 412.29 436.21 5.65 o -3 2 2 2860.42 2845.62 13.19 o -2 2 2 2081.25 2053.11 9.34 o -1 2 2 615.08 589.51 36.24 o 0 2 2 1267.14 1226.61 9.41 o 1 2 2 703.05 689.15 10.38 o 2 2 2 760.77 762.63 6.07 o 3 2 2 599.87 586.82 6.20 o 4 2 2 224.27 218.78 4.68 o 5 2 2 136.88 134.70 4.08 o -6 3 2 10.26 9.13 1.72 o -5 3 2 120.33 113.95 3.65 o -4 3 2 226.24 235.22 4.36 o -3 3 2 659.41 685.27 6.42 o -2 3 2 1272.81 1267.80 7.86 o -1 3 2 272.63 251.07 3.34 o 0 3 2 465.81 439.26 6.90 o 1 3 2 804.54 779.63 26.97 o 2 3 2 340.41 337.38 4.40 o 3 3 2 845.21 804.04 7.65 o 4 3 2 658.22 635.82 7.75 o 5 3 2 19.04 16.52 2.23 o -6 4 2 61.17 51.34 3.22 o -5 4 2 92.84 103.26 3.79 o -4 4 2 76.99 85.42 2.85 o -3 4 2 176.31 180.19 3.62 o -2 4 2 517.03 515.65 5.54 o -1 4 2 300.89 291.36 9.60 o 0 4 2 118.43 118.29 1.84 o 1 4 2 161.43 155.49 3.65 o 2 4 2 329.08 331.11 4.79 o 3 4 2 288.99 288.07 5.05 o 4 4 2 132.69 130.80 3.96 o -5 5 2 109.98 118.76 3.97 o -4 5 2 109.35 110.36 3.50 o -3 5 2 76.74 86.97 2.80 o -2 5 2 541.73 559.87 6.35 o -1 5 2 514.52 506.50 4.40 o 0 5 2 52.75 56.66 1.60 o 1 5 2 100.44 100.34 2.08 o 2 5 2 40.30 43.79 2.19 o 3 5 2 5.77 4.83 1.38 o -4 6 2 108.01 114.04 3.78 o -3 6 2 121.85 130.00 3.92 o -2 6 2 145.43 146.73 3.69 o -1 6 2 278.42 279.85 4.07 o 0 6 2 249.94 258.10 3.40 o 1 6 2 116.28 113.35 2.41 o 2 6 2 60.50 55.68 2.83 o -3 7 2 57.24 58.62 2.84 o -2 7 2 62.45 62.52 2.83 o -1 7 2 212.86 212.25 6.31 o 0 7 2 128.55 130.73 5.38 o 1 7 2 34.66 33.46 1.79 o -2 -8 3 30.28 29.95 2.41 o -1 -8 3 135.97 127.82 4.45 o 0 -8 3 175.61 171.34 3.72 o 1 -8 3 164.76 157.31 3.29 o 2 -8 3 42.17 46.66 2.69 o -3 -7 3 113.74 109.15 3.73 o -2 -7 3 294.27 292.05 5.57 o -1 -7 3 469.12 469.69 4.76 o 0 -7 3 222.74 223.67 3.35 o 1 -7 3 113.77 106.53 2.66 o 2 -7 3 208.40 199.52 4.58 o 3 -7 3 124.99 112.17 3.96 o -4 -6 3 372.25 364.12 6.75 o -3 -6 3 361.59 380.27 6.19 o -2 -6 3 83.36 78.97 3.08 o -1 -6 3 112.38 124.49 2.32 o 0 -6 3 220.87 229.34 3.98 o 1 -6 3 648.31 639.44 6.96 o 2 -6 3 1033.25 996.02 9.50 o 3 -6 3 257.03 252.37 5.29 o 4 -6 3 28.11 30.96 2.35 o -5 -5 3 133.53 136.05 4.65 o -4 -5 3 205.50 202.81 4.67 o -3 -5 3 462.06 478.96 6.33 o -2 -5 3 251.37 257.99 4.46 o -1 -5 3 131.31 125.50 2.08 o 0 -5 3 670.71 634.65 8.62 o 1 -5 3 428.02 443.86 3.86 o 2 -5 3 255.37 258.65 4.47 o 3 -5 3 432.35 423.23 6.21 o 4 -5 3 221.71 209.44 4.95 o 5 -5 3 98.08 95.56 3.85 o -5 -4 3 87.86 83.59 3.26 o -4 -4 3 426.64 426.62 6.12 o -3 -4 3 905.55 940.41 8.23 o -2 -4 3 278.02 279.39 4.05 o -1 -4 3 443.21 454.03 7.46 o 0 -4 3 1012.64 938.44 31.11 o 1 -4 3 194.48 190.13 2.30 o 2 -4 3 295.72 287.11 4.31 o 3 -4 3 578.81 583.80 6.89 o 4 -4 3 185.25 185.05 4.76 o 5 -4 3 62.21 57.31 3.07 o -6 -3 3 141.61 124.07 4.50 o -5 -3 3 328.17 313.86 5.57 o -4 -3 3 40.43 37.87 1.92 o -3 -3 3 205.89 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