#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:37:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181076 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/56/2215683.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_2215683_Fobs loop_ _publ_author_name 'Amini, Mostafa M.' 'Mohammadnezhad, Gholamhossein Sh.' 'Khavasi, Hamid Reza' _publ_section_title ; Bis(benzylammonium) tetraaqua[bis(sulfato)cadmate(II)] ; _journal_coeditor_code WM2138 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2516 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.246 _cell_angle_beta 80.320 _cell_angle_gamma 76.302 _cell_length_a 6.6361 _cell_length_b 8.1378 _cell_length_c 11.0869 _exptl_crystal_F_000 1720.00 _reflns_d_resolution_high 0.7591 _cod_data_source_file wm2138Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KH137-2 AMINI/SBU/21.03.86' _shelx_refln_list_code 4 _shelx_f_calc_maximum 47.68 _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 1211.61 920.58 223.91 o 2 0 0 276.60 291.15 4.84 o 4 0 0 1157.27 1125.74 32.60 o 5 0 0 449.65 459.10 4.15 o 6 0 0 1.76 1.96 0.70 o 7 0 0 354.85 361.18 3.66 o 8 0 0 596.53 603.11 6.79 o -8 1 0 224.56 232.14 4.37 o -7 1 0 0.54 2.35 0.33 o -6 1 0 93.58 90.97 0.48 o -5 1 0 1440.72 1509.41 53.72 o -4 1 0 1280.48 1341.83 5.89 o -3 1 0 575.86 615.29 32.30 o 0 1 0 816.56 732.66 10.66 o 3 1 0 935.83 873.63 1.68 o 4 1 0 1031.03 1091.38 37.28 o 5 1 0 877.03 924.13 18.38 o 6 1 0 222.08 234.83 11.34 o 7 1 0 805.44 830.19 42.25 o 8 1 0 268.33 269.37 15.83 o -7 2 0 432.50 442.76 8.50 o -6 2 0 800.21 853.92 28.00 o -5 2 0 383.77 372.25 1.53 o -4 2 0 924.98 1000.62 59.72 o -3 2 0 1060.97 1010.25 12.93 o 0 2 0 265.56 272.07 5.85 o 3 2 0 769.74 777.22 22.89 o 4 2 0 45.51 52.54 0.70 o 5 2 0 99.15 102.61 1.93 o 7 2 0 666.80 698.68 28.72 o 8 2 0 63.64 64.47 0.97 o -7 3 0 428.47 405.84 8.47 o -6 3 0 257.91 267.30 7.43 o -5 3 0 197.59 213.22 0.70 o -4 3 0 1017.14 1004.98 35.57 o -3 3 0 1838.85 2078.02 3.18 o -2 3 0 1151.97 1128.02 2.61 o -1 3 0 294.59 265.16 5.73 o 0 3 0 941.76 815.17 2.12 o 2 3 0 191.39 231.89 4.07 o 3 3 0 1175.60 1154.40 12.05 o 5 3 0 452.84 463.62 7.55 o 6 3 0 332.09 333.83 2.57 o 7 3 0 190.43 188.78 1.60 o 8 3 0 556.45 550.90 33.72 o -7 4 0 82.99 82.50 0.75 o -6 4 0 229.18 227.28 3.05 o -5 4 0 1231.56 1244.33 29.48 o -4 4 0 1397.50 1420.76 1.76 o -3 4 0 12.27 13.12 1.34 o -2 4 0 23.74 52.37 24.67 o 1 4 0 151.98 146.69 2.26 o 4 4 0 663.87 661.91 24.43 o 5 4 0 412.82 405.88 11.87 o 6 4 0 28.08 32.80 1.81 o 7 4 0 315.53 310.41 17.86 o 8 4 0 531.06 509.29 15.31 o -6 5 0 167.24 170.33 15.45 o -5 5 0 351.38 358.26 12.10 o -4 5 0 165.43 160.83 10.78 o -3 5 0 82.71 86.93 4.15 o 0 5 0 295.48 300.56 1.53 o 1 5 0 338.37 330.97 1.64 o 4 5 0 236.91 234.83 7.81 o 5 5 0 343.67 360.27 9.62 o 6 5 0 728.07 744.32 60.45 o 7 5 0 988.05 976.08 81.63 o 8 5 0 16.09 18.52 0.49 o -5 6 0 34.42 38.38 0.42 o -4 6 0 0.87 2.22 0.27 o -3 6 0 1380.52 1341.25 61.67 o -2 6 0 833.03 839.91 68.12 o -1 6 0 118.76 123.85 9.46 o 0 6 0 338.35 318.75 1.53 o 3 6 0 171.66 174.19 3.34 o 4 6 0 120.23 122.03 0.68 o 5 6 0 384.84 411.58 15.95 o 6 6 0 436.17 422.07 29.26 o 7 6 0 73.73 70.32 4.63 o -5 7 0 208.68 190.82 7.00 o -4 7 0 219.04 224.48 18.02 o -3 7 0 422.76 414.43 27.93 o -2 7 0 145.84 140.10 13.20 o -1 7 0 1063.74 999.72 65.87 o 0 7 0 885.01 886.54 2.46 o 1 7 0 89.50 94.21 10.59 o 2 7 0 153.36 153.65 2.20 o 3 7 0 221.15 240.25 10.31 o 4 7 0 785.52 787.46 8.58 o 5 7 0 425.09 400.62 12.96 o 6 7 0 228.04 238.79 1.15 o 7 7 0 221.69 213.63 22.28 o -4 8 0 509.41 465.33 59.59 o -3 8 0 68.19 62.57 6.22 o -2 8 0 307.40 284.73 14.94 o -1 8 0 875.52 847.81 2.33 o 0 8 0 297.57 306.83 1.50 o 1 8 0 5.31 7.51 0.35 o 2 8 0 157.70 161.91 5.43 o 3 8 0 1049.74 1064.13 36.02 o 4 8 0 332.33 349.20 5.70 o 5 8 0 156.21 154.80 1.89 o 6 8 0 253.46 247.02 12.10 o -2 9 0 962.48 1000.28 2.64 o -1 9 0 64.79 63.88 0.84 o 0 9 0 110.88 99.64 0.97 o 1 9 0 1270.35 1193.44 35.18 o 2 9 0 399.22 386.18 2.02 o 3 9 0 113.28 112.64 1.81 o 4 9 0 9.68 10.68 0.53 o 5 9 0 634.73 672.82 8.58 o 6 9 0 772.36 726.16 13.51 o 0 10 0 268.69 250.12 3.07 o 1 10 0 760.43 758.22 2.59 o 2 10 0 373.34 368.50 5.69 o 3 10 0 239.15 247.39 4.41 o 4 10 0 316.57 307.40 13.35 o -4 -10 1 108.93 110.93 6.29 o -3 -10 1 90.88 92.26 1.36 o -2 -10 1 313.07 317.57 1.26 o -1 -10 1 292.63 300.09 2.06 o 0 -10 1 128.74 123.17 5.18 o -5 -9 1 176.46 171.19 11.91 o -4 -9 1 90.27 86.87 2.77 o -3 -9 1 238.88 243.04 8.95 o -2 -9 1 646.94 649.81 25.43 o -1 -9 1 352.64 354.06 1.95 o 0 -9 1 3.09 8.12 1.24 o 1 -9 1 163.10 176.77 1.37 o 2 -9 1 430.16 428.72 1.93 o -6 -8 1 75.45 75.34 1.93 o -5 -8 1 119.19 122.49 4.53 o -4 -8 1 1395.63 1383.88 47.11 o -3 -8 1 310.34 317.66 8.98 o -2 -8 1 199.77 201.68 8.74 o -1 -8 1 381.80 372.99 6.53 o 0 -8 1 222.23 233.43 1.44 o 1 -8 1 1066.26 1073.51 2.89 o 2 -8 1 61.74 55.28 5.08 o 3 -8 1 164.23 156.41 13.82 o 4 -8 1 648.21 618.28 62.85 o -7 -7 1 60.27 56.90 3.42 o -6 -7 1 142.44 139.19 0.96 o -5 -7 1 454.92 476.38 14.72 o -4 -7 1 194.85 206.96 3.45 o -3 -7 1 45.68 49.12 2.05 o -2 -7 1 180.93 180.99 7.97 o 1 -7 1 451.88 472.92 1.89 o 2 -7 1 252.43 244.30 14.72 o 3 -7 1 844.24 833.02 61.47 o 4 -7 1 257.67 246.98 23.85 o 5 -7 1 20.37 20.09 2.25 o -7 -6 1 100.19 92.39 5.54 o -6 -6 1 646.62 605.46 46.83 o -5 -6 1 714.91 702.91 30.59 o -4 -6 1 10.22 15.78 0.37 o -3 -6 1 476.87 500.08 4.84 o 0 -6 1 94.88 92.18 0.97 o 1 -6 1 0.86 1.84 0.29 o 3 -6 1 711.98 680.12 27.15 o 4 -6 1 26.09 24.14 0.41 o 5 -6 1 311.74 305.02 31.83 o -8 -5 1 7.64 8.26 0.30 o -7 -5 1 575.94 573.44 37.52 o -6 -5 1 907.23 929.76 45.27 o -5 -5 1 262.64 267.80 14.67 o -4 -5 1 175.63 161.77 5.79 o -1 -5 1 624.20 618.45 12.87 o 0 -5 1 625.31 653.02 2.54 o 1 -5 1 820.46 783.06 61.16 o 2 -5 1 949.11 895.81 75.26 o 3 -5 1 3.56 4.50 0.82 o 4 -5 1 79.29 85.77 13.44 o 5 -5 1 768.59 759.97 20.18 o 6 -5 1 270.05 256.77 22.36 o -8 -4 1 1055.19 1050.96 1.51 o -7 -4 1 99.08 104.10 6.88 o -6 -4 1 69.96 72.73 4.47 o -5 -4 1 1125.62 1154.33 63.25 o -2 -4 1 387.34 380.39 5.81 o 2 -4 1 29.55 32.22 1.56 o 3 -4 1 248.76 241.54 9.57 o 4 -4 1 1760.27 1740.47 125.90 o 5 -4 1 541.30 535.38 21.44 o 6 -4 1 177.71 175.29 4.20 o 7 -4 1 61.27 62.97 0.55 o -8 -3 1 147.86 152.67 13.73 o -7 -3 1 137.80 137.14 7.24 o -6 -3 1 1346.82 1338.66 25.54 o -5 -3 1 1256.39 1332.38 42.66 o -4 -3 1 1140.65 1263.55 10.12 o -2 -3 1 68.00 52.40 1.43 o -1 -3 1 289.14 255.02 1.88 o 4 -3 1 170.54 181.86 5.54 o 5 -3 1 175.47 183.95 5.16 o 6 -3 1 881.37 913.88 5.77 o 7 -3 1 210.75 214.62 7.99 o -8 -2 1 27.64 28.56 1.06 o -7 -2 1 957.41 958.12 47.82 o -6 -2 1 519.30 536.67 20.42 o -5 -2 1 32.80 38.43 1.82 o -4 -2 1 38.37 35.80 1.45 o -3 -2 1 910.67 873.24 2.05 o -1 -2 1 159.46 189.16 3.86 o 0 -2 1 231.20 207.47 1.76 o 3 -2 1 374.21 404.58 19.94 o 4 -2 1 57.30 60.41 0.78 o 5 -2 1 1391.05 1421.69 50.36 o 6 -2 1 810.24 839.38 10.22 o 7 -2 1 196.03 198.27 8.82 o -8 -1 1 232.22 221.32 7.26 o -7 -1 1 1615.64 1631.95 76.18 o -6 -1 1 82.89 89.66 4.41 o -5 -1 1 10.23 10.94 0.92 o -4 -1 1 948.96 990.55 16.25 o -3 -1 1 1058.51 1022.44 15.24 o -2 -1 1 906.90 977.48 14.28 o -1 -1 1 6.46 21.90 1.90 o 4 -1 1 1216.04 1253.75 56.01 o 5 -1 1 643.67 649.06 3.95 o 6 -1 1 7.91 11.21 0.48 o 7 -1 1 86.33 85.08 2.05 o 8 -1 1 389.13 360.85 4.58 o -8 0 1 637.70 642.90 38.63 o -7 0 1 21.46 21.86 2.21 o -6 0 1 313.66 347.49 20.52 o -5 0 1 956.46 969.90 15.07 o -4 0 1 431.37 435.04 8.10 o -2 0 1 461.56 481.53 5.46 o 1 0 1 1113.34 1041.74 39.33 o 3 0 1 343.54 290.19 14.67 o 5 0 1 319.15 324.76 8.76 o 6 0 1 54.92 59.94 0.63 o 7 0 1 653.45 700.93 3.30 o 8 0 1 754.12 779.93 15.32 o -8 1 1 88.53 91.91 1.37 o -7 1 1 18.80 22.01 1.26 o -6 1 1 570.15 601.82 21.77 o -5 1 1 897.49 886.03 2.94 o -4 1 1 2187.91 2442.97 3.21 o -2 1 1 378.84 319.92 7.44 o 0 1 1 28.13 25.69 1.81 o 1 1 1 266.31 304.51 13.05 o 3 1 1 204.56 166.32 10.95 o 4 1 1 362.14 358.29 7.59 o 5 1 1 379.67 391.79 0.91 o 6 1 1 937.36 965.93 1.36 o 7 1 1 369.80 370.58 19.99 o 8 1 1 163.76 156.49 5.24 o -7 2 1 1158.40 1159.26 25.80 o -6 2 1 605.95 621.30 9.29 o -5 2 1 7.34 11.57 0.60 o -4 2 1 428.47 419.96 7.89 o -1 2 1 216.04 228.58 12.61 o 2 2 1 444.32 397.95 24.00 o 3 2 1 187.19 187.30 2.96 o 4 2 1 1568.66 1725.25 2.82 o 5 2 1 937.38 963.04 20.78 o 6 2 1 758.43 776.71 13.39 o 7 2 1 434.41 451.72 26.85 o 8 2 1 72.18 73.13 3.56 o -7 3 1 246.87 258.81 3.15 o -6 3 1 109.97 116.66 2.99 o -5 3 1 677.84 706.96 21.60 o -4 3 1 1352.74 1347.71 13.67 o -3 3 1 290.04 273.43 0.82 o -2 3 1 556.42 583.50 5.85 o -1 3 1 1.22 4.64 0.23 o 2 3 1 79.11 81.14 0.79 o 6 3 1 30.30 31.94 3.97 o 7 3 1 63.67 69.51 3.87 o 8 3 1 929.55 909.26 14.30 o -7 4 1 43.15 37.68 0.57 o -6 4 1 145.12 140.78 3.23 o -5 4 1 1257.80 1279.26 28.86 o -4 4 1 563.33 609.31 14.12 o -3 4 1 38.07 39.10 2.53 o -2 4 1 2.54 4.89 0.84 o 1 4 1 3.66 5.49 0.42 o 2 4 1 396.17 367.88 1.58 o 4 4 1 320.55 322.67 11.28 o 5 4 1 60.23 59.21 0.42 o 6 4 1 376.90 399.61 17.42 o 7 4 1 947.84 973.14 58.86 o 8 4 1 423.74 401.35 10.45 o -6 5 1 245.81 234.29 10.65 o -5 5 1 226.57 232.72 0.74 o -4 5 1 111.93 103.26 0.53 o -3 5 1 811.44 818.93 27.20 o -2 5 1 1003.20 1043.91 62.98 o -1 5 1 806.40 784.06 39.74 o 0 5 1 509.20 492.36 23.05 o 3 5 1 50.72 34.45 0.59 o 4 5 1 560.31 519.63 16.49 o 5 5 1 382.40 405.32 18.38 o 6 5 1 435.80 433.01 32.44 o 7 5 1 276.14 268.03 5.25 o 8 5 1 4.66 3.80 0.78 o -5 6 1 236.27 218.84 12.15 o -4 6 1 428.97 417.72 13.71 o -3 6 1 840.23 823.22 36.01 o -2 6 1 826.88 821.10 56.13 o -1 6 1 106.78 98.90 7.21 o 0 6 1 494.76 460.93 1.70 o 2 6 1 921.94 908.99 7.38 o 3 6 1 32.43 33.62 0.52 o 4 6 1 273.79 313.73 4.27 o 5 6 1 295.82 295.08 16.62 o 6 6 1 679.02 645.16 54.85 o 7 6 1 121.93 115.96 3.83 o 8 6 1 162.85 151.57 2.37 o -5 7 1 69.95 70.10 0.53 o -4 7 1 939.90 910.17 59.84 o -3 7 1 318.00 323.02 19.02 o -2 7 1 297.68 280.67 14.58 o -1 7 1 1643.46 1559.00 69.52 o 0 7 1 800.06 800.93 2.16 o 1 7 1 4.37 5.94 0.45 o 2 7 1 14.77 13.75 0.42 o 3 7 1 1680.01 1677.30 25.92 o 4 7 1 603.61 653.55 7.46 o 5 7 1 63.76 63.56 2.49 o 6 7 1 382.59 382.55 1.31 o 7 7 1 717.07 778.28 1.91 o -4 8 1 51.71 45.73 4.14 o -3 8 1 5.67 6.23 0.96 o -2 8 1 572.77 518.45 10.81 o -1 8 1 640.32 664.00 1.96 o 0 8 1 2.38 3.18 0.45 o 1 8 1 223.47 213.66 1.19 o 2 8 1 1010.12 1001.71 44.71 o 3 8 1 1226.21 1210.89 46.02 o 4 8 1 317.53 298.82 2.37 o 5 8 1 104.56 114.05 2.34 o 6 8 1 287.17 314.57 17.10 o 7 8 1 533.68 492.83 1.65 o -2 9 1 385.00 385.72 1.65 o -1 9 1 160.11 164.33 1.09 o 0 9 1 39.05 36.98 0.67 o 1 9 1 245.18 242.73 5.73 o 2 9 1 942.95 912.70 12.22 o 3 9 1 54.04 54.47 0.54 o 4 9 1 160.00 161.88 4.73 o 5 9 1 1098.80 1075.99 20.58 o 6 9 1 674.33 700.17 47.21 o -1 10 1 3.93 8.07 0.58 o 0 10 1 883.01 889.33 2.52 o 1 10 1 356.76 353.24 9.98 o 2 10 1 124.97 129.16 0.97 o 3 10 1 178.32 174.25 6.44 o 4 10 1 455.81 455.61 12.37 o -3 -10 2 270.53 260.95 6.00 o -2 -10 2 283.82 271.62 5.81 o -1 -10 2 313.85 315.76 3.38 o 0 -10 2 27.30 28.77 0.79 o -5 -9 2 26.94 28.38 2.73 o -4 -9 2 134.35 133.10 4.16 o -3 -9 2 428.82 434.78 11.81 o -2 -9 2 234.69 238.70 4.20 o -1 -9 2 363.06 368.80 9.82 o 0 -9 2 172.45 168.99 2.51 o 1 -9 2 396.97 416.61 2.35 o 2 -9 2 370.70 353.93 2.03 o -6 -8 2 1.36 1.84 0.38 o -5 -8 2 309.38 293.18 6.93 o -4 -8 2 1068.09 1070.14 26.39 o -3 -8 2 107.51 112.89 2.58 o -2 -8 2 12.62 14.11 0.31 o -1 -8 2 41.45 42.24 1.34 o 1 -8 2 605.43 621.56 2.58 o 2 -8 2 52.92 57.33 0.84 o 3 -8 2 411.00 390.51 29.56 o -7 -7 2 7.26 7.61 0.77 o -6 -7 2 34.36 29.21 3.29 o -5 -7 2 1349.38 1327.20 64.69 o -4 -7 2 212.14 211.61 5.74 o -3 -7 2 36.23 40.02 0.48 o -2 -7 2 1651.98 1704.61 2.81 o -1 -7 2 603.70 612.31 17.55 o 0 -7 2 816.19 811.43 11.21 o 1 -7 2 100.41 103.77 1.06 o 2 -7 2 154.08 155.17 15.40 o 3 -7 2 644.72 622.92 63.09 o 4 -7 2 41.06 45.95 7.82 o -7 -6 2 196.86 180.95 6.27 o -6 -6 2 630.98 637.07 59.61 o -5 -6 2 148.43 164.71 6.01 o -4 -6 2 295.23 282.30 15.24 o -3 -6 2 1471.37 1467.37 2.83 o -2 -6 2 1706.12 1823.47 2.98 o 0 -6 2 26.36 32.43 0.82 o 1 -6 2 161.41 166.14 10.88 o 3 -6 2 566.46 549.04 49.29 o 4 -6 2 21.61 22.20 0.55 o 5 -6 2 74.96 72.27 8.13 o -7 -5 2 612.30 638.67 46.36 o -6 -5 2 699.18 691.36 27.92 o -5 -5 2 126.17 138.33 7.26 o -4 -5 2 310.76 317.76 11.73 o -3 -5 2 1124.81 1116.75 39.64 o -2 -5 2 878.38 951.38 2.28 o 0 -5 2 255.75 248.55 1.92 o 2 -5 2 421.54 402.60 34.71 o 3 -5 2 29.24 28.14 2.25 o 4 -5 2 1389.26 1394.05 49.26 o 5 -5 2 297.15 304.89 16.92 o 6 -5 2 162.02 159.68 4.83 o -8 -4 2 364.91 368.83 15.34 o -7 -4 2 47.78 47.05 2.94 o -6 -4 2 158.86 154.78 12.23 o -5 -4 2 1775.23 1768.85 53.36 o -4 -4 2 2173.83 2272.73 3.46 o -3 -4 2 22.87 32.60 4.44 o -2 -4 2 331.46 361.39 8.56 o 0 -4 2 257.61 226.90 2.10 o 1 -4 2 14.75 12.83 1.35 o 2 -4 2 184.91 194.54 14.66 o 4 -4 2 1976.30 1886.78 3.06 o 5 -4 2 358.14 359.36 0.93 o 6 -4 2 213.29 206.07 9.91 o 7 -4 2 202.63 200.58 1.40 o -8 -3 2 83.80 85.29 4.72 o -7 -3 2 104.62 101.06 4.52 o -6 -3 2 1568.42 1579.86 51.94 o -5 -3 2 877.66 925.95 39.45 o -4 -3 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