#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180992 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/72/2207242.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_2207242_Fobs loop_ _publ_author_name 'Ramos Silva, M.' 'Matos Beja, A.' 'Paix\~ao, J. A.' _publ_section_title ; Tris(L-argininium) hexafluorochromate(III) trihydrate ; _journal_coeditor_code HB6288 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2459 _journal_page_last m2461 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.890 _cell_angle_gamma 90.000 _cell_length_a 10.8194 _cell_length_b 9.0434 _cell_length_c 16.9985 _exptl_crystal_F_000 786.00 _reflns_d_resolution_high 0.8260 _cod_data_source_file hb6288Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cromio-arginina-fluor' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.30 _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' 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 0 -10 0 387.55 364.97 9.16 o 1 -10 0 307.77 316.51 6.29 o 2 -10 0 110.62 119.72 5.33 o 3 -10 0 58.47 56.40 5.18 o 4 -10 0 26.22 12.76 15.73 o 5 -10 0 21.18 13.94 17.50 o 1 -9 0 97.06 95.83 4.53 o 2 -9 0 7.31 5.02 4.21 o 3 -9 0 44.99 38.57 9.30 o 4 -9 0 182.78 165.85 5.37 o 5 -9 0 25.86 57.41 19.72 o 6 -9 0 43.66 49.44 5.10 o 7 -9 0 49.13 40.27 5.12 o 0 -8 0 316.69 310.51 6.85 o 1 -8 0 279.76 282.51 4.86 o 2 -8 0 520.86 501.66 21.42 o 3 -8 0 3.54 8.61 13.19 o 4 -8 0 302.53 302.23 9.14 o 5 -8 0 299.45 308.57 12.52 o 6 -8 0 47.64 49.54 5.01 o 7 -8 0 56.07 48.82 4.98 o 8 -8 0 73.82 90.12 8.62 o 1 -7 0 71.37 72.72 3.56 o 2 -7 0 131.37 123.71 5.88 o 3 -7 0 156.34 173.75 15.56 o 4 -7 0 38.66 27.46 8.69 o 5 -7 0 81.92 67.53 6.87 o 6 -7 0 174.93 177.22 16.56 o 7 -7 0 134.12 126.32 10.63 o 8 -7 0 144.99 153.36 5.06 o 9 -7 0 7.06 5.43 6.71 o 0 -6 0 394.96 358.12 5.95 o 1 -6 0 324.51 309.72 3.91 o 2 -6 0 618.79 621.48 14.34 o 3 -6 0 2745.46 2751.17 66.65 o 4 -6 0 1306.25 1318.30 39.44 o 5 -6 0 907.15 893.81 31.29 o 6 -6 0 442.87 421.48 17.74 o 7 -6 0 44.86 50.75 3.74 o 8 -6 0 254.16 263.40 9.54 o 9 -6 0 320.70 328.96 5.97 o 10 -6 0 70.50 75.53 9.23 o 1 -5 0 466.27 422.93 4.77 o 2 -5 0 495.38 494.34 3.94 o 3 -5 0 133.64 133.49 5.95 o 4 -5 0 171.71 179.94 8.53 o 5 -5 0 21.40 29.37 8.90 o 6 -5 0 472.59 465.40 31.74 o 7 -5 0 564.46 512.01 21.68 o 8 -5 0 55.85 51.45 7.34 o 9 -5 0 4.58 19.39 7.27 o 10 -5 0 14.68 17.64 15.04 o 11 -5 0 30.69 3.23 22.72 o 0 -4 0 635.56 693.57 7.37 o 1 -4 0 77.98 74.36 2.69 o 2 -4 0 3071.57 3053.10 122.40 o 3 -4 0 1895.00 1820.62 118.15 o 4 -4 0 879.20 813.75 54.65 o 5 -4 0 730.65 744.72 41.99 o 6 -4 0 349.65 332.49 13.11 o 7 -4 0 144.23 148.23 3.67 o 8 -4 0 170.45 164.47 8.50 o 9 -4 0 136.75 140.78 4.14 o 10 -4 0 49.93 46.79 4.14 o 11 -4 0 228.23 215.97 5.58 o 12 -4 0 133.61 143.66 5.74 o 1 -3 0 3665.65 3684.30 50.54 o 2 -3 0 1972.04 2099.90 91.30 o 3 -3 0 1330.70 1410.91 49.90 o 4 -3 0 199.56 212.52 8.74 o 5 -3 0 87.29 89.76 2.57 o 6 -3 0 213.72 224.84 3.34 o 7 -3 0 332.68 351.35 4.14 o 8 -3 0 327.67 353.81 5.88 o 9 -3 0 174.15 143.19 7.06 o 10 -3 0 219.70 228.32 4.93 o 11 -3 0 52.92 61.45 4.29 o 12 -3 0 12.37 13.27 4.46 o 0 -2 0 2732.33 2941.57 24.84 o 1 -2 0 4476.79 4566.27 210.33 o 2 -2 0 1869.76 1974.41 108.45 o 3 -2 0 425.63 415.25 8.88 o 4 -2 0 351.38 321.24 2.87 o 5 -2 0 1359.14 1371.64 12.85 o 6 -2 0 1114.20 1091.31 14.48 o 7 -2 0 785.83 760.84 5.41 o 8 -2 0 747.96 775.37 5.74 o 9 -2 0 671.72 659.72 5.89 o 10 -2 0 309.54 351.79 6.99 o 11 -2 0 366.59 361.08 6.06 o 12 -2 0 121.34 121.49 5.88 o 1 -1 0 42.71 42.65 1.32 o 2 -1 0 581.68 476.22 9.26 o 3 -1 0 1107.34 1089.41 7.65 o 4 -1 0 2984.55 2916.93 30.09 o 5 -1 0 1374.43 1457.23 10.67 o 6 -1 0 225.10 226.92 3.00 o 7 -1 0 411.32 441.94 4.72 o 8 -1 0 22.90 16.32 7.58 o 9 -1 0 219.74 212.60 4.14 o 10 -1 0 208.18 207.68 4.46 o 11 -1 0 6.48 1.99 5.24 o 12 -1 0 29.48 15.79 4.46 o 2 0 0 17960.75 16530.55 114.42 o 3 0 0 1.55 2.69 5.11 o 4 0 0 1652.58 1931.90 36.37 o 5 0 0 559.86 525.92 3.65 o 6 0 0 1923.50 1800.05 12.76 o 7 0 0 1605.78 1591.92 15.56 o 8 0 0 1076.09 1004.87 18.63 o 9 0 0 1.62 10.25 9.28 o 10 0 0 618.12 615.24 6.06 o 11 0 0 10.41 -10.62 13.07 o 12 0 0 67.35 79.20 4.46 o 1 1 0 43.09 43.80 2.10 o 2 1 0 583.82 458.84 9.19 o 3 1 0 1109.80 1087.39 7.65 o 4 1 0 2973.42 2851.36 20.27 o 5 1 0 1359.59 1408.25 9.92 o 6 1 0 227.01 229.41 9.61 o 7 1 0 400.44 426.74 4.16 o 8 1 0 23.58 21.65 8.24 o 9 1 0 223.56 228.57 4.16 o 10 1 0 199.37 190.54 9.52 o 11 1 0 5.67 11.57 11.80 o 12 1 0 26.61 31.09 4.30 o 0 2 0 2534.53 2703.33 24.04 o 1 2 0 4782.85 4900.77 81.95 o 2 2 0 1680.88 1761.67 55.92 o 3 2 0 495.89 490.12 12.28 o 4 2 0 323.97 282.94 3.09 o 5 2 0 1246.78 1223.80 8.80 o 6 2 0 1198.77 1134.32 15.73 o 7 2 0 824.44 801.36 8.10 o 8 2 0 693.53 699.26 12.73 o 9 2 0 631.37 610.59 5.61 o 10 2 0 273.68 289.85 7.51 o 11 2 0 372.26 376.97 6.05 o 12 2 0 136.12 156.46 5.14 o 1 3 0 3666.08 3704.10 67.07 o 2 3 0 1966.13 2112.92 85.87 o 3 3 0 1329.19 1407.58 25.39 o 4 3 0 197.89 207.28 2.60 o 5 3 0 84.38 93.91 2.41 o 6 3 0 210.74 218.11 3.22 o 7 3 0 341.36 357.13 8.86 o 8 3 0 337.52 366.03 11.48 o 9 3 0 181.14 152.21 3.84 o 10 3 0 228.47 234.20 4.83 o 11 3 0 56.69 54.16 4.33 o 12 3 0 10.59 -1.94 15.33 o 0 4 0 557.94 634.43 6.47 o 1 4 0 44.81 40.23 3.40 o 2 4 0 2927.83 2933.34 29.19 o 3 4 0 1841.39 1818.29 74.63 o 4 4 0 891.07 825.73 29.95 o 5 4 0 682.23 700.35 8.97 o 6 4 0 401.54 370.00 8.83 o 7 4 0 130.31 122.48 118.13 o 8 4 0 137.77 134.27 7.86 o 9 4 0 157.41 153.15 4.17 o 10 4 0 48.15 51.25 4.19 o 11 4 0 251.41 250.64 10.58 o 12 4 0 144.37 146.61 9.73 o 1 5 0 467.55 438.24 3.64 o 2 5 0 499.10 495.14 6.90 o 3 5 0 131.23 137.11 8.57 o 4 5 0 175.86 184.85 6.21 o 5 5 0 20.72 28.97 8.86 o 6 5 0 473.42 473.15 10.72 o 7 5 0 574.43 515.48 5.56 o 8 5 0 59.79 56.34 3.56 o 9 5 0 5.14 15.90 5.21 o 10 5 0 14.93 24.47 4.21 o 11 5 0 27.96 15.94 13.13 o 0 6 0 367.95 333.04 5.57 o 1 6 0 325.16 318.90 3.97 o 2 6 0 610.22 645.00 11.43 o 3 6 0 2815.75 2914.30 83.67 o 4 6 0 1322.06 1358.20 41.02 o 5 6 0 976.17 969.80 29.31 o 6 6 0 406.56 399.11 17.31 o 7 6 0 47.11 42.26 13.27 o 8 6 0 230.59 238.10 5.24 o 9 6 0 333.59 353.56 6.01 o 10 6 0 73.39 76.21 4.86 o 1 7 0 70.73 75.38 3.62 o 2 7 0 132.61 123.78 3.81 o 3 7 0 158.40 176.78 5.86 o 4 7 0 37.20 17.80 12.89 o 5 7 0 79.01 72.88 4.77 o 6 7 0 174.01 183.87 12.59 o 7 7 0 129.43 127.57 8.31 o 8 7 0 143.08 157.94 8.93 o 9 7 0 8.36 17.22 6.15 o 0 8 0 304.62 304.23 7.04 o 1 8 0 261.82 270.07 4.78 o 2 8 0 527.77 541.75 16.44 o 3 8 0 6.19 2.12 3.67 o 4 8 0 325.02 341.10 11.69 o 5 8 0 300.48 325.15 20.38 o 6 8 0 62.85 63.10 4.69 o 7 8 0 50.67 50.94 4.88 o 8 8 0 73.64 88.93 5.19 o 1 9 0 96.75 104.03 10.67 o 2 9 0 7.61 -14.96 14.96 o 3 9 0 44.21 46.71 4.56 o 4 9 0 184.08 183.69 7.84 o 5 9 0 24.57 30.07 4.88 o 6 9 0 41.39 49.49 4.90 o 7 9 0 46.44 46.32 5.23 o 0 10 0 388.22 378.00 9.40 o 1 10 0 308.70 325.53 6.49 o 2 10 0 129.46 139.53 5.50 o 3 10 0 62.40 71.98 5.18 o 4 10 0 34.92 28.01 33.04 o 5 10 0 28.22 -1.55 23.92 o -5 -10 1 2.29 -4.37 7.24 o -4 -10 1 18.08 18.09 16.80 o -3 -10 1 8.31 3.07 16.02 o -2 -10 1 10.10 13.26 15.51 o -1 -10 1 60.24 70.22 4.99 o 0 -10 1 40.53 34.60 10.58 o 1 -10 1 1.81 -1.37 15.16 o 2 -10 1 36.17 17.84 6.55 o 3 -10 1 71.48 80.49 12.94 o 4 -10 1 43.93 36.57 29.90 o 5 -10 1 111.43 95.51 5.71 o -7 -9 1 97.17 98.38 5.43 o -6 -9 1 36.75 34.79 4.75 o -5 -9 1 34.51 4.11 17.22 o -4 -9 1 44.74 39.96 4.73 o -3 -9 1 38.26 47.28 7.60 o -2 -9 1 24.48 3.13 14.41 o -1 -9 1 276.13 280.96 14.03 o 0 -9 1 3.48 -9.97 13.27 o 1 -9 1 442.95 443.00 6.48 o 2 -9 1 167.11 164.20 5.18 o 3 -9 1 237.55 229.05 5.51 o 4 -9 1 56.02 56.22 4.89 o 5 -9 1 241.38 219.40 5.90 o 6 -9 1 95.62 92.35 6.28 o 7 -9 1 192.23 185.79 17.74 o -8 -8 1 60.90 61.97 25.65 o -7 -8 1 38.00 41.41 4.78 o -6 -8 1 0.91 4.19 13.81 o -5 -8 1 83.08 89.99 4.61 o -4 -8 1 265.25 272.57 5.06 o -3 -8 1 8.97 9.24 5.00 o -2 -8 1 19.00 15.30 8.79 o -1 -8 1 141.81 129.02 10.93 o 0 -8 1 86.38 77.06 3.87 o 1 -8 1 426.12 406.16 5.34 o 2 -8 1 12.36 4.39 11.88 o 3 -8 1 52.61 43.98 4.05 o 4 -8 1 204.27 197.66 7.37 o 5 -8 1 42.18 48.20 4.42 o 6 -8 1 21.41 25.65 8.55 o 7 -8 1 57.25 56.47 5.13 o 8 -8 1 271.60 269.36 10.23 o -10 -7 1 56.33 67.35 5.35 o -9 -7 1 124.25 121.41 5.36 o -8 -7 1 121.44 125.09 5.07 o -7 -7 1 463.85 441.60 22.01 o -6 -7 1 428.74 438.63 5.76 o -5 -7 1 1395.30 1373.06 103.82 o -4 -7 1 948.47 950.32 48.48 o -3 -7 1 1702.64 1692.93 45.82 o -2 -7 1 1264.37 1213.09 43.01 o -1 -7 1 1165.08 1156.37 19.29 o 0 -7 1 390.69 409.83 4.88 o 1 -7 1 334.39 352.99 10.82 o 2 -7 1 306.57 282.74 12.71 o 3 -7 1 954.99 923.13 19.48 o 4 -7 1 503.56 479.36 7.84 o 5 -7 1 672.49 671.73 33.56 o 6 -7 1 200.89 219.64 12.63 o 7 -7 1 171.61 163.36 5.10 o 8 -7 1 328.87 340.96 6.24 o 9 -7 1 9.04 21.03 4.70 o -10 -6 1 33.29 43.71 19.25 o -9 -6 1 135.84 124.88 16.20 o -8 -6 1 133.93 139.39 4.73 o -7 -6 1 304.17 296.99 4.92 o -6 -6 1 100.50 99.44 4.39 o -5 -6 1 223.41 222.89 12.75 o -4 -6 1 73.56 76.23 3.45 o -3 -6 1 4.04 -10.52 10.52 o -2 -6 1 47.83 56.54 3.33 o -1 -6 1 168.44 171.61 3.57 o 0 -6 1 65.36 63.39 3.19 o 1 -6 1 38.64 37.68 2.92 o 2 -6 1 6.94 15.81 5.83 o 3 -6 1 35.91 39.03 3.08 o 4 -6 1 264.36 267.93 4.96 o 5 -6 1 415.08 423.35 21.92 o 6 -6 1 121.53 118.25 11.03 o 7 -6 1 24.41 -4.91 12.89 o 8 -6 1 9.55 11.96 12.04 o 9 -6 1 160.61 156.01 10.89 o 10 -6 1 7.11 -12.67 15.39 o -11 -5 1 161.72 152.91 5.46 o -10 -5 1 200.68 197.43 5.28 o -9 -5 1 88.69 82.11 4.32 o -8 -5 1 62.97 67.06 3.70 o -7 -5 1 102.87 112.08 6.12 o -6 -5 1 1832.64 1829.81 59.84 o -5 -5 1 1873.76 1924.32 68.28 o -4 -5 1 2854.33 2888.69 144.30 o -3 -5 1 4442.03 4217.42 152.63 o -2 -5 1 655.27 751.09 29.10 o -1 -5 1 1202.22 1150.58 23.88 o 0 -5 1 71.18 76.36 2.69 o 1 -5 1 1158.07 1057.69 7.45 o 2 -5 1 1241.98 1163.69 13.67 o 3 -5 1 2562.45 2766.81 81.64 o 4 -5 1 2349.37 2409.68 56.99 o 5 -5 1 1456.27 1463.57 45.72 o 6 -5 1 1025.66 991.54 46.93 o 7 -5 1 518.11 485.99 23.45 o 8 -5 1 823.37 764.97 7.04 o 9 -5 1 308.46 314.51 5.76 o 10 -5 1 226.69 213.60 7.16 o 11 -5 1 83.99 84.13 5.25 o -12 -4 1 162.66 143.60 5.56 o -11 -4 1 65.36 57.56 8.60 o -10 -4 1 2.50 -4.06 13.72 o -9 -4 1 84.57 89.24 3.99 o -8 -4 1 61.91 72.85 3.52 o -7 -4 1 846.06 837.62 27.54 o -6 -4 1 245.02 265.95 13.32 o -5 -4 1 181.03 193.76 3.28 o -4 -4 1 20.21 38.20 17.85 o -3 -4 1 509.27 555.88 25.79 o -2 -4 1 1709.84 1919.15 101.93 o -1 -4 1 737.78 769.03 20.03 o 0 -4 1 624.85 643.52 6.28 o 1 -4 1 1923.45 2006.37 62.11 o 2 -4 1 1723.89 1720.73 43.41 o 3 -4 1 679.43 741.30 36.39 o 4 -4 1 234.64 213.28 5.93 o 5 -4 1 882.38 881.15 22.13 o 6 -4 1 208.49 189.23 113.76 o 7 -4 1 152.25 156.61 5.29 o 8 -4 1 89.52 91.37 5.24 o 9 -4 1 23.31 1.89 14.85 o 10 -4 1 16.91 23.38 7.51 o 11 -4 1 73.42 60.83 4.78 o 12 -4 1 53.92 68.87 5.25 o -12 -3 1 191.04 194.01 5.74 o -11 -3 1 61.47 57.44 4.46 o -10 -3 1 543.45 534.43 6.22 o -9 -3 1 350.84 355.23 4.93 o -8 -3 1 770.80 756.53 18.73 o -7 -3 1 33.47 36.75 2.87 o -6 -3 1 126.22 115.14 5.22 o -5 -3 1 1524.93 1572.47 34.39 o -4 -3 1 832.96 693.66 27.65 o -3 -3 1 5568.84 6042.74 290.39 o -2 -3 1 1100.37 1125.08 46.69 o -1 -3 1 1515.24 1585.95 84.78 o 0 -3 1 413.20 376.20 2.92 o 1 -3 1 1139.88 1315.14 11.97 o 2 -3 1 225.73 220.36 9.23 o 3 -3 1 643.03 747.37 23.81 o 4 -3 1 1868.90 1934.24 15.33 o 5 -3 1 1382.28 1288.90 13.65 o 6 -3 1 1241.11 1184.17 19.48 o 7 -3 1 987.98 898.52 6.36 o 8 -3 1 542.29 516.89 11.52 o 9 -3 1 89.90 93.03 5.17 o 10 -3 1 375.20 389.53 10.34 o 11 -3 1 137.28 127.56 5.09 o 12 -3 1 95.52 91.21 5.09 o -12 -2 1 202.09 203.75 5.56 o -11 -2 1 193.05 189.47 7.70 o -10 -2 1 148.68 137.34 4.14 o -9 -2 1 892.02 928.68 16.89 o -8 -2 1 4.81 0.81 9.73 o -7 -2 1 45.28 46.05 4.58 o -6 -2 1 1199.68 1252.91 9.09 o -5 -2 1 552.59 582.84 12.14 o -4 -2 1 3474.79 3670.95 73.47 o -3 -2 1 715.38 828.47 22.98 o -2 -2 1 1372.72 1299.63 67.83 o -1 -2 1 2502.23 2396.85 91.92 o 0 -2 1 3520.92 3511.22 23.83 o 1 -2 1 250.71 249.54 2.34 o 2 -2 1 611.83 722.56 36.18 o 3 -2 1 1772.88 1858.11 13.08 o 4 -2 1 1108.38 1114.30 7.77 o 5 -2 1 3429.98 3332.51 23.71 o 6 -2 1 878.84 858.50 5.87 o 7 -2 1 59.92 62.29 2.86 o 8 -2 1 303.21 301.19 5.55 o 9 -2 1 164.25 161.12 3.98 o 10 -2 1 114.39 105.06 4.28 o 11 -2 1 225.69 228.28 5.41 o 12 -2 1 113.11 125.73 7.27 o -13 -1 1 43.34 44.14 4.93 o -12 -1 1 95.76 97.13 4.78 o -11 -1 1 76.96 79.24 9.52 o -10 -1 1 351.68 342.80 8.86 o -9 -1 1 697.21 659.54 5.74 o -8 -1 1 1801.95 1774.78 24.66 o -7 -1 1 1037.32 930.56 7.23 o -6 -1 1 1466.88 1356.48 9.73 o -5 -1 1 197.60 152.55 2.39 o -4 -1 1 1064.12 1142.71 10.34 o -3 -1 1 2566.11 2327.22 39.79 o -2 -1 1 2630.44 2579.15 61.83 o -1 -1 1 2770.57 3034.53 206.74 o 0 -1 1 5264.69 5570.27 228.44 o 1 -1 1 2446.47 2648.73 26.62 o 2 -1 1 1973.86 1763.37 12.47 o 3 -1 1 9309.70 8690.46 34.72 o 4 -1 1 2830.43 2874.89 25.55 o 5 -1 1 1495.85 1435.90 10.19 o 6 -1 1 1845.13 1815.16 29.80 o 7 -1 1 84.11 84.04 2.86 o 8 -1 1 1091.45 1031.50 7.33 o 9 -1 1 602.84 583.51 5.43 o 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