#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017638.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_2017638_Fobs loop_ _publ_author_name 'Sch\"onleber, Andreas' 'van Smaalen, Sander' 'Larsen, Finn Krebs' _publ_section_title ; Orientational disorder in \L-cobalt(III) sepulchrate trinitrate ; _journal_coeditor_code SU3043 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m107 _journal_page_last m109 _journal_volume 66 _journal_year 2010 _space_group_IT_number 182 _symmetry_space_group_name_Hall 'P 6c 2c' _symmetry_space_group_name_H-M 'P 63 2 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 8.4945(5) _cell_length_b 8.4945(5) _cell_length_c 15.9195(13) _exptl_crystal_F_000 556 _reflns_d_resolution_high ? _[local]_cod_data_source_file su3043Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title I _shelx_refln_list_code 4 _shelx_f_calc_maximum 71.45 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' 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 2 0 3150.31 3273.31 62.19 o -1 3 0 11.41 9.36 0.12 o 0 3 0 185.88 120.61 0.91 o -2 4 0 1607.18 1529.07 15.56 o -1 4 0 583.47 599.37 3.59 o 0 4 0 147.33 130.51 0.95 o -2 5 0 20.98 36.75 0.33 o -1 5 0 2558.86 2512.81 20.39 o 0 5 0 2702.16 2576.08 24.51 o -3 6 0 686.08 694.15 5.73 o -2 6 0 842.92 775.17 4.83 o -1 6 0 689.33 674.34 3.64 o 0 6 0 5104.85 5120.93 56.31 o -3 7 0 355.24 319.64 1.99 o -2 7 0 1156.46 1203.60 7.37 o -1 7 0 96.07 98.56 0.64 o 0 7 0 40.60 40.95 0.46 o -4 8 0 984.65 987.92 8.48 o -3 8 0 50.65 51.28 0.56 o -2 8 0 279.28 271.67 1.79 o -1 8 0 461.99 487.77 2.71 o 0 8 0 48.78 56.08 0.61 o -4 9 0 22.71 22.35 0.47 o -3 9 0 318.39 333.81 2.22 o -2 9 0 65.60 72.01 0.74 o -1 9 0 116.23 120.53 0.88 o 0 9 0 113.99 121.37 1.47 o -5 10 0 735.64 766.59 6.88 o -4 10 0 99.90 108.27 1.00 o -3 10 0 82.29 82.38 0.86 o -2 10 0 129.19 133.41 1.35 o -1 10 0 31.10 35.44 0.51 o 0 10 0 55.66 58.12 1.06 o -5 11 0 151.59 168.86 1.65 o -4 11 0 122.87 131.39 1.33 o -3 11 0 1.92 2.36 0.28 o -2 11 0 1.00 0.21 0.29 < -1 11 0 229.60 239.95 7.74 o 0 11 0 104.01 110.74 5.79 o -6 12 0 156.49 148.48 4.93 o -5 12 0 50.32 57.76 1.95 o -4 12 0 7.44 9.85 0.87 o -3 12 0 90.33 93.41 3.54 o -2 12 0 17.52 19.61 1.54 o -1 12 0 34.29 36.02 2.09 o -6 13 0 0.20 -0.04 1.14 < -5 13 0 47.90 38.15 2.87 o -4 13 0 30.44 35.55 2.78 o -1 2 1 354.19 302.80 1.71 o 0 2 1 640.84 593.21 3.45 o -2 3 1 1066.60 1098.23 6.85 o -1 3 1 967.40 972.57 6.45 o 0 3 1 1578.20 1403.98 9.61 o -3 4 1 2213.16 2191.18 19.50 o -2 4 1 197.10 227.16 1.36 o -1 4 1 2266.41 2256.17 19.02 o 0 4 1 329.78 308.32 1.51 o -4 5 1 39.91 31.45 0.24 o -3 5 1 576.07 537.42 3.01 o -2 5 1 531.05 486.23 3.07 o -1 5 1 39.81 31.61 0.24 o 0 5 1 4066.76 3993.86 31.06 o -5 6 1 1109.54 1069.41 6.05 o -4 6 1 166.33 167.91 1.08 o -3 6 1 143.58 142.20 0.96 o -2 6 1 154.39 152.87 1.06 o -1 6 1 1089.63 1056.22 6.00 o 0 6 1 2.31 4.73 0.18 o -6 7 1 205.63 214.30 1.18 o -5 7 1 110.36 116.74 0.84 o -4 7 1 138.55 135.64 0.99 o -3 7 1 143.70 147.57 0.98 o -2 7 1 110.37 118.51 0.84 o -1 7 1 196.83 204.13 1.19 o 0 7 1 259.46 257.55 1.29 o -7 8 1 105.19 107.61 0.73 o -6 8 1 76.38 44.82 3.72 o -5 8 1 56.48 56.93 2.35 o -4 8 1 38.50 34.47 0.47 o -3 8 1 40.22 44.92 1.14 o -2 8 1 54.91 46.26 0.52 o -1 8 1 105.18 107.27 0.73 o 0 8 1 13.45 13.37 0.26 o -8 9 1 141.49 138.65 1.01 o -7 9 1 155.18 162.19 1.28 o -6 9 1 65.06 67.38 0.71 o -5 9 1 138.17 147.98 1.16 o -4 9 1 136.09 147.22 1.17 o -3 9 1 65.15 68.54 0.71 o -2 9 1 156.92 165.25 1.27 o -1 9 1 136.44 132.92 0.99 o 0 9 1 33.93 38.37 0.61 o -9 10 1 95.57 101.07 1.07 o -8 10 1 17.87 19.57 0.39 o -7 10 1 91.92 93.66 0.91 o -6 10 1 150.56 162.35 1.32 o -5 10 1 0.31 -0.03 0.45 < -4 10 1 150.24 161.87 1.30 o -3 10 1 83.53 83.63 0.90 o -2 10 1 17.87 18.76 0.40 o -1 10 1 98.06 106.39 1.11 o 0 10 1 152.03 162.96 1.66 o -10 11 1 0.03 0.75 0.89 < -9 11 1 49.80 50.91 0.70 o -8 11 1 30.27 30.60 0.51 o -7 11 1 16.42 15.11 0.38 o -6 11 1 332.33 347.41 3.17 o -5 11 1 335.05 351.78 3.17 o -4 11 1 16.45 14.93 0.39 o -3 11 1 32.94 32.64 0.56 o -2 11 1 51.48 52.91 0.71 o -1 11 1 0.03 0.07 0.85 < 0 11 1 204.48 219.63 7.22 o -11 12 1 28.59 28.39 1.88 o -10 12 1 51.09 51.63 2.40 o -9 12 1 1.51 2.22 0.92 < -8 12 1 39.89 40.04 1.59 o -7 12 1 32.27 34.52 1.20 o -6 12 1 0.69 0.62 0.50 < -5 12 1 32.37 34.02 1.21 o -4 12 1 43.45 45.09 1.65 o -3 12 1 1.50 2.58 0.92 < -2 12 1 51.93 48.91 2.37 o -1 12 1 27.92 31.10 1.95 o -9 13 1 44.41 42.68 3.16 o -8 13 1 12.71 11.27 1.75 o -7 13 1 23.22 20.33 2.07 o -6 13 1 22.88 20.32 2.06 o -5 13 1 12.70 8.21 1.71 o -4 13 1 43.14 38.81 3.04 o 0 1 2 3000.16 2905.61 45.02 o -1 2 2 10.75 16.16 0.13 o 0 2 2 3894.49 3439.25 46.23 o -2 3 2 3391.41 3160.53 30.83 o -1 3 2 3538.15 3327.94 31.84 o 0 3 2 255.68 232.45 1.11 o -3 4 2 1402.58 1385.74 8.43 o -2 4 2 1698.10 1622.54 10.91 o -1 4 2 1317.25 1267.56 7.90 o 0 4 2 262.35 239.94 1.16 o -4 5 2 893.70 783.97 4.13 o -3 5 2 714.06 722.73 4.55 o -2 5 2 780.88 814.25 4.62 o -1 5 2 904.69 799.36 4.13 o 0 5 2 869.06 883.84 4.44 o -5 6 2 346.32 356.58 1.82 o -4 6 2 430.20 453.04 2.81 o -3 6 2 284.56 252.27 1.56 o -2 6 2 442.40 471.52 2.76 o -1 6 2 349.40 361.97 1.84 o 0 6 2 1121.38 1070.64 5.41 o -6 7 2 40.23 49.93 0.42 o -5 7 2 254.86 242.23 1.61 o -4 7 2 392.51 419.34 2.45 o -3 7 2 371.14 390.91 2.51 o -2 7 2 279.85 267.08 1.63 o -1 7 2 38.93 49.36 0.42 o 0 7 2 1.48 1.43 0.18 o -7 8 2 162.55 175.31 1.11 o -6 8 2 188.95 198.27 1.44 o -5 8 2 177.42 190.38 1.44 o -4 8 2 503.21 504.29 3.17 o -3 8 2 200.16 222.55 1.45 o -2 8 2 195.78 208.78 1.42 o -1 8 2 177.17 191.72 1.11 o 0 8 2 86.40 90.17 0.61 o -8 9 2 98.22 107.18 0.85 o -7 9 2 101.61 114.22 0.96 o -6 9 2 184.88 200.80 1.49 o -5 9 2 39.10 40.66 0.60 o -4 9 2 33.70 34.10 0.54 o -3 9 2 187.50 202.58 1.47 o -2 9 2 94.45 105.46 0.95 o -1 9 2 106.61 118.57 0.81 o 0 9 2 112.25 121.64 1.05 o -9 10 2 39.07 39.83 0.56 o -8 10 2 131.41 140.35 1.39 o -7 10 2 94.26 92.08 0.92 o -6 10 2 64.45 65.24 0.79 o -5 10 2 410.98 433.50 2.87 o -4 10 2 64.83 64.35 0.79 o -3 10 2 97.89 96.86 0.94 o -2 10 2 134.36 143.20 1.39 o -1 10 2 40.19 40.31 0.58 o 0 10 2 39.97 39.87 0.60 o -10 11 2 147.60 155.04 5.29 o -9 11 2 1.99 1.29 0.30 o -8 11 2 3.66 3.52 0.36 o -7 11 2 80.84 85.55 0.96 o -6 11 2 99.10 94.17 1.04 o -5 11 2 100.91 97.43 1.04 o -4 11 2 82.33 87.56 0.96 o -3 11 2 2.80 3.12 0.30 o -2 11 2 0.88 0.73 0.35 < -1 11 2 144.70 155.71 5.29 o 0 11 2 58.02 53.02 2.48 o -11 12 2 25.30 21.39 1.70 o -10 12 2 11.72 9.39 1.25 o -9 12 2 73.29 80.77 3.17 o -8 12 2 22.48 21.04 1.13 o -7 12 2 31.00 27.67 1.24 o -6 12 2 80.52 87.81 2.27 o -5 12 2 30.21 28.70 1.08 o -4 12 2 18.55 16.53 1.28 o -3 12 2 73.14 79.75 3.13 o -2 12 2 13.46 8.56 1.74 o -1 12 2 25.41 21.07 1.68 o -9 13 2 25.21 21.34 2.34 o -8 13 2 39.36 25.99 2.49 o -7 13 2 8.43 4.36 1.42 o -5 13 2 36.18 35.23 2.67 o -4 13 2 27.02 27.36 2.58 o 0 1 3 340.44 382.03 1.83 o -1 2 3 560.85 547.22 2.77 o 0 2 3 4.96 5.26 0.08 o -2 3 3 2059.54 2010.55 15.59 o -1 3 3 2047.37 1989.15 15.59 o 0 3 3 4.15 8.56 0.11 o -3 4 3 590.21 491.79 2.30 o -2 4 3 548.95 634.15 3.36 o -1 4 3 556.55 452.81 2.23 o 0 4 3 508.21 479.30 2.35 o -4 5 3 125.09 97.57 0.51 o -3 5 3 740.84 690.26 3.77 o -2 5 3 784.35 751.49 3.94 o -1 5 3 125.05 96.31 0.51 o 0 5 3 555.84 477.78 2.29 o -5 6 3 356.09 352.37 1.67 o -4 6 3 334.12 282.21 1.49 o -3 6 3 208.78 225.15 1.38 o -2 6 3 288.29 227.22 1.43 o -1 6 3 344.96 338.33 1.66 o 0 6 3 1.42 0.76 0.14 o -6 7 3 134.49 133.14 0.78 o -5 7 3 73.68 74.79 0.56 o -4 7 3 646.31 628.26 3.73 o -3 7 3 673.70 658.06 3.74 o -2 7 3 73.66 74.93 0.55 o -1 7 3 135.91 135.05 0.76 o 0 7 3 74.85 88.01 0.55 o -7 8 3 139.32 139.18 0.93 o -6 8 3 208.05 232.28 1.52 o -5 8 3 328.81 325.74 2.12 o -4 8 3 24.77 26.92 0.45 o -3 8 3 319.11 313.72 2.16 o -2 8 3 173.30 185.80 1.49 o -1 8 3 139.42 140.75 0.89 o 0 8 3 70.32 93.16 0.62 o -8 9 3 157.95 176.43 1.16 o -7 9 3 277.56 306.84 2.10 o -6 9 3 40.08 40.67 0.59 o -5 9 3 242.94 240.69 1.69 o -4 9 3 231.47 226.67 1.66 o -3 9 3 40.14 41.17 0.58 o -2 9 3 283.30 316.53 2.13 o -1 9 3 153.54 171.68 1.11 o 0 9 3 5.54 6.93 0.40 o -9 10 3 69.94 76.96 0.89 o -8 10 3 18.48 15.28 0.36 o -7 10 3 126.84 129.25 1.14 o -6 10 3 143.67 135.84 1.16 o -5 10 3 4.65 3.06 0.50 o -4 10 3 141.36 137.66 1.18 o -3 10 3 110.65 109.97 1.07 o -2 10 3 18.48 14.93 0.36 o -1 10 3 72.97 80.32 0.87 o 0 10 3 123.30 127.31 1.35 o -10 11 3 5.02 4.29 1.08 o -9 11 3 77.67 74.66 1.17 o -8 11 3 52.76 50.62 0.68 o -7 11 3 18.88 18.98 0.41 o -6 11 3 124.85 121.30 1.29 o -5 11 3 131.54 133.06 1.31 o -4 11 3 18.91 19.05 0.41 o -3 11 3 52.76 49.40 0.67 o -2 11 3 82.81 84.32 1.19 o 0 11 3 90.53 89.85 3.53 o -11 12 3 30.82 30.67 1.95 o -10 12 3 48.82 41.33 3.09 o -9 12 3 14.84 18.28 1.46 o -8 12 3 55.82 58.85 1.99 o -7 12 3 26.01 23.85 1.00 o -6 12 3 0.01 0.34 0.52 < -5 12 3 22.37 21.03 0.96 o -4 12 3 61.58 56.82 3.52 o -3 12 3 14.84 17.91 1.44 o -2 12 3 51.30 46.54 3.19 o -1 12 3 29.25 27.55 2.75 o -9 13 3 60.71 58.17 3.79 o -8 13 3 9.44 7.67 1.66 o -7 13 3 27.64 26.03 2.28 o -6 13 3 26.25 23.94 2.26 o -4 13 3 57.34 60.75 3.89 o 0 0 4 77.64 109.32 1.20 o 0 1 4 2396.21 2206.02 17.15 o -1 2 4 566.23 499.38 2.40 o 0 2 4 1.05 1.31 0.07 o -2 3 4 996.45 1048.27 6.08 o -1 3 4 1053.07 1123.86 6.42 o 0 3 4 1846.07 1726.71 11.64 o -3 4 4 180.97 208.76 0.93 o -2 4 4 3045.33 2924.44 22.78 o -1 4 4 157.55 175.87 0.91 o 0 4 4 1026.30 1048.62 5.52 o -4 5 4 546.96 517.72 2.54 o -3 5 4 231.99 219.40 1.09 o -2 5 4 246.42 237.91 1.12 o -1 5 4 560.62 540.95 2.58 o 0 5 4 1.46 1.53 0.15 o -5 6 4 50.96 51.00 0.33 o -4 6 4 114.63 111.89 0.70 o -3 6 4 569.74 585.81 3.05 o -2 6 4 135.16 137.47 0.71 o -1 6 4 53.33 51.30 0.34 o 0 6 4 197.12 194.32 0.98 o -6 7 4 34.05 27.93 2.54 o -5 7 4 239.21 236.19 1.46 o -4 7 4 104.78 120.45 0.82 o -3 7 4 93.74 105.89 0.81 o -2 7 4 278.47 284.76 1.47 o -1 7 4 24.91 23.04 0.24 o 0 7 4 9.10 12.59 0.23 o -7 8 4 259.83 267.04 1.53 o -6 8 4 57.60 47.58 0.62 o -5 8 4 59.42 57.63 0.65 o -4 8 4 296.05 328.76 2.21 o -3 8 4 69.02 70.01 0.67 o -2 8 4 70.28 60.14 0.60 o -1 8 4 279.25 290.55 1.51 o 0 8 4 85.10 79.48 0.57 o -8 9 4 58.18 60.87 0.61 o -7 9 4 120.09 122.47 1.03 o -6 9 4 187.32 204.34 1.57 o -5 9 4 6.88 6.58 0.43 o -4 9 4 10.53 7.65 0.71 o -3 9 4 184.47 200.23 1.52 o -2 9 4 111.90 111.34 1.03 o -1 9 4 64.93 68.25 0.60 o 0 9 4 128.66 134.02 1.19 o -9 10 4 31.07 29.87 0.49 o -8 10 4 157.10 167.10 1.65 o -7 10 4 42.62 46.58 0.69 o -6 10 4 27.46 28.41 0.59 o -5 10 4 128.55 130.86 1.15 o -4 10 4 26.56 28.09 0.59 o -3 10 4 41.97 45.45 0.67 o -2 10 4 159.76 169.23 1.62 o -1 10 4 35.87 34.69 0.47 o 0 10 4 26.65 25.23 0.49 o -10 11 4 58.08 67.42 2.79 o -9 11 4 14.38 14.15 0.92 o -8 11 4 12.35 12.96 0.39 o -7 11 4 77.21 77.81 0.89 o -6 11 4 27.35 28.96 0.51 o -5 11 4 27.06 28.10 0.51 o -4 11 4 75.32 75.51 0.89 o -3 11 4 13.94 14.26 0.40 o -2 11 4 11.95 12.01 0.92 o -1 11 4 56.19 61.31 2.73 o 0 11 4 6.65 6.78 1.15 o -11 12 4 12.58 15.34 1.53 o -10 12 4 8.13 6.87 1.15 o -9 12 4 79.20 88.58 3.41 o -8 12 4 44.69 41.93 2.03 o -7 12 4 16.84 16.82 0.99 o -6 12 4 48.89 44.79 1.42 o -5 12 4 17.19 17.16 1.02 o -4 12 4 38.39 38.80 1.99 o -3 12 4 80.72 87.28 3.42 o -2 12 4 11.10 9.78 1.73 o -1 12 4 13.61 15.16 1.54 o -8 13 4 54.69 55.12 3.45 o -5 13 4 49.32 48.73 3.46 o -1 2 5 60.37 51.72 0.28 o 0 2 5 4108.66 4013.32 31.82 o -2 3 5 2832.79 2581.57 20.01 o -1 3 5 2811.74 2550.35 20.45 o 0 3 5 260.65 354.28 1.62 o -3 4 5 819.10 878.45 4.38 o -2 4 5 10.13 10.33 0.14 o -1 4 5 829.06 894.24 4.48 o 0 4 5 719.75 544.66 2.57 o -4 5 5 235.64 289.73 1.39 o -3 5 5 1196.87 1110.21 5.76 o -2 5 5 1208.83 1122.99 5.81 o -1 5 5 235.91 288.49 1.36 o 0 5 5 344.16 402.71 1.93 o -5 6 5 627.94 613.68 2.96 o -4 6 5 775.24 758.02 3.71 o -3 6 5 124.36 108.99 0.60 o -2 6 5 779.75 764.80 3.68 o -1 6 5 630.12 614.93 2.94 o 0 6 5 3.79 3.51 0.17 o -6 7 5 626.14 630.37 3.18 o -5 7 5 3.45 4.29 0.20 o -4 7 5 1065.94 1089.26 6.00 o -3 7 5 1088.66 1114.71 6.23 o -2 7 5 3.46 4.44 0.21 o -1 7 5 640.19 647.99 3.07 o 0 7 5 480.51 517.49 2.46 o -7 8 5 77.21 73.34 0.57 o -6 8 5 541.66 576.94 3.41 o -5 8 5 561.30 559.82 3.52 o -4 8 5 1.28 2.43 0.35 o -3 8 5 566.79 570.31 3.52 o -2 8 5 532.93 559.58 3.30 o -1 8 5 77.31 73.80 0.56 o 0 8 5 382.31 396.51 1.97 o -8 9 5 167.68 185.01 1.30 o -7 9 5 340.97 365.48 2.29 o -6 9 5 12.51 8.78 0.46 o -5 9 5 253.13 257.73 1.85 o -4 9 5 245.11 248.00 1.83 o -3 9 5 12.54 9.26 0.45 o -2 9 5 342.35 362.33 2.24 o -1 9 5 173.70 192.07 1.16 o 0 9 5 3.43 2.39 0.20 o 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