#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010630.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_2010630_Fobs loop_ _publ_author_name 'Farrugia, Louis J.' 'Peacock, Robert D.' 'Stewart, Brian' _publ_section_title ; Redetermination of the double salt \L-[tris(ethylenediamine)cobalt(III) trichloride]--sodium chloride--water (2/1/6) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 149 _journal_page_last 151 _journal_volume 56 _journal_year 2000 _space_group_IT_number 143 _symmetry_space_group_name_Hall 'P 3' _symmetry_space_group_name_H-M 'P 3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.4150 _cell_length_b 11.4150 _cell_length_c 8.0552 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8147 _[local]_cod_data_source_file ka1333Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Co(en)3 Cl3]2 .NaCl .6H2O code coen3 in P 3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.93 _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' 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 0 -9 72.76 177.30 3.57 o -1 1 -9 138.07 86.61 1.55 o 0 1 -9 171.52 100.98 1.61 o 1 1 -9 18.41 44.86 1.59 o -3 2 -9 479.57 393.08 3.57 o -2 2 -9 53.21 48.31 2.22 o -1 2 -9 54.27 79.98 2.16 o 0 2 -9 65.92 42.28 1.52 o 1 2 -9 120.11 148.05 3.76 o 2 2 -9 1.39 35.44 1.54 o -5 3 -9 182.23 114.09 2.28 o -4 3 -9 124.82 132.67 2.35 o -3 3 -9 19.65 31.32 1.51 o -2 3 -9 187.49 161.31 4.15 o -1 3 -9 514.03 455.05 4.12 o 0 3 -9 44.14 69.04 4.07 o 1 3 -9 82.06 39.15 1.62 o 2 3 -9 84.51 63.77 3.32 o -5 4 -9 283.27 254.71 3.08 o -4 4 -9 74.75 57.21 3.91 o -3 4 -9 112.37 48.90 1.64 o -2 4 -9 19.18 40.03 2.23 o -1 4 -9 107.97 115.62 2.20 o 0 4 -9 101.45 70.56 2.00 o 1 4 -9 11.45 81.72 2.08 o -5 5 -9 81.40 68.61 1.92 o -4 5 -9 39.44 130.54 2.41 o -3 5 -9 43.99 40.91 2.37 o -2 5 -9 138.36 104.84 3.10 o -1 5 -9 189.98 148.36 6.08 o 0 5 -9 46.74 44.30 1.86 o 0 0 -8 2097.26 2106.88 14.15 o -1 1 -8 362.71 330.10 4.32 o 0 1 -8 164.83 190.38 2.12 o 1 1 -8 484.50 455.57 3.55 o -3 2 -8 123.69 173.91 4.59 o -2 2 -8 207.95 205.43 2.39 o -1 2 -8 443.27 439.27 2.73 o 0 2 -8 189.66 155.26 3.98 o 1 2 -8 238.86 234.44 2.55 o 2 2 -8 175.76 197.15 3.94 o -5 3 -8 13.15 17.83 1.25 o -4 3 -8 493.00 454.80 7.61 o -3 3 -8 291.59 249.12 6.91 o -2 3 -8 207.29 179.63 2.30 o -1 3 -8 128.72 106.40 1.89 o 0 3 -8 136.20 208.68 2.48 o 1 3 -8 22.99 33.22 4.91 o 2 3 -8 20.46 13.57 1.17 o 3 3 -8 129.95 135.05 2.22 o -7 4 -8 65.18 50.96 2.85 o -6 4 -8 59.24 50.43 1.93 o -5 4 -8 156.55 163.01 7.03 o -4 4 -8 29.21 36.88 1.40 o -3 4 -8 14.38 12.84 1.21 o -2 4 -8 129.86 167.72 3.18 o -1 4 -8 425.61 374.98 5.48 o 0 4 -8 15.89 20.97 1.45 o 1 4 -8 1058.20 988.17 6.50 o 2 4 -8 187.20 183.02 2.52 o 3 4 -8 44.24 47.09 4.02 o 4 4 -8 112.24 75.14 3.55 o -8 5 -8 21.07 21.55 1.72 o -7 5 -8 77.76 73.77 1.88 o -6 5 -8 115.83 89.00 5.47 o -5 5 -8 39.40 25.81 1.39 o -4 5 -8 1025.62 1033.72 6.58 o -3 5 -8 28.79 27.29 1.79 o -2 5 -8 22.40 25.67 1.95 o -1 5 -8 135.00 147.89 7.23 o 0 5 -8 53.12 54.63 1.64 o 1 5 -8 54.44 59.96 1.75 o 2 5 -8 359.87 256.43 3.44 o 3 5 -8 159.78 205.54 3.53 o -7 6 -8 47.24 51.89 4.35 o -6 6 -8 322.30 294.60 8.97 o -5 6 -8 101.29 113.42 2.10 o -4 6 -8 115.64 122.62 3.02 o -3 6 -8 144.63 141.76 3.18 o -2 6 -8 95.97 108.13 2.96 o -1 6 -8 152.01 133.41 2.26 o 0 6 -8 286.40 262.49 3.06 o 1 6 -8 88.03 61.72 1.89 o -7 7 -8 117.13 158.60 4.01 o -6 7 -8 99.83 90.52 2.39 o -5 7 -8 298.57 231.55 4.14 o -4 7 -8 62.68 54.31 2.46 o -3 7 -8 73.71 76.87 2.79 o -2 7 -8 107.95 101.05 2.93 o -1 7 -8 32.49 28.83 1.56 o 0 7 -8 41.46 71.55 1.98 o -5 8 -8 86.43 96.56 3.13 o -4 8 -8 120.77 64.87 2.65 o -3 8 -8 31.23 36.66 2.32 o 0 0 -7 32.59 21.10 1.42 o -1 1 -7 380.45 586.01 3.34 o 0 1 -7 577.66 703.62 9.90 o 1 1 -7 172.05 187.91 2.67 o -3 2 -7 1558.15 1484.47 11.97 o -2 2 -7 518.70 577.29 11.55 o -1 2 -7 229.77 201.73 1.70 o 0 2 -7 365.82 464.81 3.33 o 1 2 -7 345.15 406.48 6.02 o 2 2 -7 230.93 236.77 6.89 o -5 3 -7 43.53 56.58 2.60 o -4 3 -7 29.86 62.77 1.97 o -3 3 -7 62.32 89.83 3.45 o -2 3 -7 293.42 331.02 2.69 o -1 3 -7 1676.92 1592.15 7.94 o 0 3 -7 89.09 93.93 1.59 o 1 3 -7 58.13 100.02 1.65 o 2 3 -7 118.94 160.60 6.33 o 3 3 -7 56.72 57.42 1.81 o -7 4 -7 171.23 177.91 2.56 o -6 4 -7 668.69 682.31 18.30 o -5 4 -7 92.19 89.51 2.42 o -4 4 -7 134.88 222.21 7.49 o -3 4 -7 100.32 119.75 3.45 o -2 4 -7 246.18 227.24 3.24 o -1 4 -7 52.42 56.17 4.62 o 0 4 -7 213.23 249.91 5.16 o 1 4 -7 42.49 69.52 1.59 o 2 4 -7 161.08 138.80 2.72 o 3 4 -7 247.88 292.16 4.00 o 4 4 -7 128.91 117.93 2.22 o -9 5 -7 27.91 31.65 1.52 o -8 5 -7 61.35 59.69 4.40 o -7 5 -7 170.81 180.41 4.40 o -6 5 -7 104.67 99.11 3.77 o -5 5 -7 144.41 135.27 4.20 o -4 5 -7 18.88 33.86 1.31 o -3 5 -7 95.46 88.51 2.40 o -2 5 -7 78.46 94.78 2.46 o -1 5 -7 81.26 68.96 4.41 o 0 5 -7 93.84 93.09 1.75 o 1 5 -7 287.94 233.58 7.19 o 2 5 -7 21.41 37.67 1.49 o 3 5 -7 720.70 699.42 12.75 o 4 5 -7 165.98 145.17 3.51 o -9 6 -7 6.14 28.03 1.50 o -8 6 -7 64.41 47.57 5.85 o -7 6 -7 542.79 536.16 3.93 o -6 6 -7 38.22 44.65 1.52 o -5 6 -7 187.21 170.35 7.62 o -4 6 -7 175.49 166.83 3.19 o -3 6 -7 52.42 50.88 2.15 o -2 6 -7 518.56 511.64 5.16 o -1 6 -7 128.44 137.63 4.40 o 0 6 -7 69.21 82.66 1.74 o 1 6 -7 275.78 250.35 6.00 o 2 6 -7 386.14 371.10 5.60 o 3 6 -7 48.42 55.52 1.84 o -9 7 -7 76.60 40.04 1.65 o -8 7 -7 57.77 52.94 2.83 o -7 7 -7 452.40 456.17 18.24 o -6 7 -7 349.96 343.76 8.44 o -5 7 -7 52.12 74.29 2.54 o -4 7 -7 188.81 182.77 3.38 o -3 7 -7 245.75 253.65 3.86 o -2 7 -7 144.18 136.60 3.10 o -1 7 -7 435.78 453.56 8.19 o 0 7 -7 575.69 588.89 8.77 o 1 7 -7 160.25 167.76 7.42 o 2 7 -7 98.20 73.65 3.25 o -9 8 -7 76.15 73.54 6.07 o -8 8 -7 185.90 179.93 3.87 o -7 8 -7 84.98 96.16 2.08 o -6 8 -7 294.13 273.38 4.31 o -5 8 -7 914.49 928.43 9.09 o -4 8 -7 153.30 149.20 3.27 o -3 8 -7 31.73 33.98 2.09 o -2 8 -7 61.91 40.36 2.20 o -1 8 -7 91.60 100.90 3.60 o 0 8 -7 154.09 132.60 2.36 o 1 8 -7 189.41 192.19 8.77 o -8 9 -7 115.62 119.28 2.93 o -7 9 -7 168.15 120.69 3.24 o -6 9 -7 102.31 123.15 3.29 o -5 9 -7 126.04 124.44 3.21 o -4 9 -7 53.44 47.78 2.43 o -3 9 -7 14.65 17.55 1.90 o -2 9 -7 47.51 54.47 2.57 o -1 9 -7 112.53 109.07 2.27 o 0 0 -6 1078.48 1091.35 8.24 o -1 1 -6 1668.32 1682.45 26.36 o 0 1 -6 1306.90 1426.52 5.46 o 1 1 -6 348.53 364.93 3.97 o -3 2 -6 1050.33 1010.41 7.31 o -2 2 -6 71.83 82.07 3.80 o -1 2 -6 325.28 371.14 5.75 o 0 2 -6 80.10 105.47 6.32 o 1 2 -6 187.57 258.02 3.33 o 2 2 -6 73.55 79.20 2.57 o -5 3 -6 292.12 316.46 16.91 o -4 3 -6 11.25 11.54 1.23 o -3 3 -6 216.32 234.46 10.84 o -2 3 -6 340.22 391.82 10.72 o -1 3 -6 716.02 756.81 11.40 o 0 3 -6 259.26 313.30 2.39 o 1 3 -6 489.73 503.89 6.71 o 2 3 -6 530.66 550.64 3.96 o 3 3 -6 50.33 82.52 1.53 o -7 4 -6 61.91 91.37 5.07 o -6 4 -6 791.03 784.13 13.09 o -5 4 -6 74.00 125.84 7.19 o -4 4 -6 355.22 378.27 12.72 o -3 4 -6 493.04 499.99 8.27 o -2 4 -6 71.96 84.93 2.01 o -1 4 -6 25.66 17.44 1.80 o 0 4 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-6 149.99 148.97 2.34 o 5 6 -6 189.44 187.61 4.36 o -11 7 -6 80.92 48.27 1.72 o -10 7 -6 179.80 201.28 2.74 o -9 7 -6 163.75 136.39 4.48 o -8 7 -6 199.00 178.49 4.98 o -7 7 -6 474.19 538.85 4.96 o -6 7 -6 66.04 69.69 2.32 o -5 7 -6 155.76 151.47 2.93 o -4 7 -6 471.64 505.34 5.24 o -3 7 -6 45.23 67.67 2.12 o -2 7 -6 160.92 99.34 2.54 o -1 7 -6 65.08 96.99 1.78 o 0 7 -6 469.84 449.47 5.62 o 1 7 -6 80.69 70.99 3.46 o 2 7 -6 127.45 139.59 5.52 o 3 7 -6 100.67 125.45 2.30 o 4 7 -6 85.52 75.53 2.00 o -10 8 -6 89.75 75.46 5.04 o -9 8 -6 28.74 45.78 1.60 o -8 8 -6 71.24 57.39 1.68 o -7 8 -6 117.56 81.32 6.95 o -6 8 -6 64.68 84.66 2.51 o -5 8 -6 475.79 471.28 4.99 o -4 8 -6 71.46 66.69 2.26 o -3 8 -6 214.26 210.20 3.47 o -2 8 -6 317.70 341.64 4.31 o -1 8 -6 140.55 128.82 2.44 o 0 8 -6 77.59 69.73 1.75 o 1 8 -6 158.04 158.38 2.42 o 2 8 -6 605.51 590.70 13.38 o -10 9 -6 322.30 307.49 11.68 o -9 9 -6 80.00 54.95 1.79 o -8 9 -6 226.07 253.78 4.65 o -7 9 -6 104.90 107.05 2.88 o -6 9 -6 96.30 93.75 2.74 o -5 9 -6 77.90 51.89 2.29 o -4 9 -6 232.94 239.49 3.86 o -3 9 -6 323.85 284.84 4.20 o -2 9 -6 189.72 168.87 3.47 o -1 9 -6 12.01 24.93 1.87 o 0 9 -6 105.71 65.92 1.86 o 1 9 -6 178.88 205.18 4.79 o -9 10 -6 132.15 148.58 7.43 o -8 10 -6 583.89 559.92 6.25 o -7 10 -6 185.41 231.70 4.14 o -6 10 -6 120.82 119.41 3.10 o -5 10 -6 52.21 43.90 2.23 o -4 10 -6 62.10 47.20 2.23 o -3 10 -6 134.46 133.64 3.38 o -2 10 -6 105.17 85.97 2.96 o -1 10 -6 356.52 431.07 3.96 o -7 11 -6 91.05 97.65 3.04 o -6 11 -6 220.76 283.99 4.72 o -5 11 -6 37.64 56.08 2.57 o -4 11 -6 71.19 53.67 2.54 o 0 0 -5 58.99 111.37 1.73 o -1 1 -5 266.72 312.37 1.84 o 0 1 -5 134.25 188.76 2.30 o 1 1 -5 541.37 540.75 11.41 o -3 2 -5 4448.97 4317.67 11.67 o -2 2 -5 1279.06 1256.43 10.58 o -1 2 -5 768.52 744.17 6.28 o 0 2 -5 1422.33 1395.80 5.32 o 1 2 -5 806.84 828.73 21.53 o 2 2 -5 779.14 830.15 12.41 o -5 3 -5 244.42 271.91 2.53 o -4 3 -5 242.52 293.80 9.73 o -3 3 -5 194.02 288.16 2.02 o -2 3 -5 944.89 939.96 5.11 o -1 3 -5 3831.36 3818.80 51.12 o 0 3 -5 373.21 407.17 10.41 o 1 3 -5 379.60 395.20 9.48 o 2 3 -5 325.83 299.65 15.96 o 3 3 -5 39.45 37.85 1.41 o -7 4 -5 641.37 651.58 12.75 o -6 4 -5 1736.29 1691.41 21.34 o -5 4 -5 225.02 202.33 1.91 o -4 4 -5 640.54 647.32 11.76 o -3 4 -5 348.46 381.72 2.93 o -2 4 -5 1166.42 1102.11 8.06 o -1 4 -5 421.45 380.14 13.69 o 0 4 -5 478.54 540.25 21.79 o 1 4 -5 155.73 155.74 1.76 o 2 4 -5 75.94 120.47 8.11 o 3 4 -5 357.06 387.64 4.29 o 4 4 -5 267.72 255.20 4.24 o -9 5 -5 141.74 113.01 5.03 o -8 5 -5 236.80 240.75 3.01 o -7 5 -5 617.96 526.29 7.59 o -6 5 -5 318.40 329.32 2.52 o -5 5 -5 194.98 204.62 9.42 o -4 5 -5 67.51 84.09 1.76 o -3 5 -5 324.78 302.56 3.22 o -2 5 -5 276.99 311.15 3.28 o -1 5 -5 109.23 109.54 4.85 o 0 5 -5 232.45 223.94 12.80 o 1 5 -5 145.15 156.64 1.80 o 2 5 -5 115.38 100.83 2.40 o 3 5 -5 1212.61 1142.54 23.00 o 4 5 -5 301.37 297.50 2.80 o 5 5 -5 151.48 179.11 5.50 o -11 6 -5 193.61 180.30 4.65 o -10 6 -5 24.83 18.32 3.14 o -9 6 -5 59.86 109.40 4.59 o -8 6 -5 177.73 223.85 19.89 o -7 6 -5 881.46 930.82 8.72 o -6 6 -5 47.97 79.83 1.42 o -5 6 -5 141.48 161.22 14.04 o -4 6 -5 138.19 159.64 2.60 o -3 6 -5 63.58 48.16 1.73 o -2 6 -5 1632.75 1529.61 10.45 o -1 6 -5 310.30 312.98 5.07 o 0 6 -5 102.18 121.52 1.76 o 1 6 -5 67.41 71.31 1.44 o 2 6 -5 82.33 88.78 2.97 o 3 6 -5 38.14 53.11 1.48 o 4 6 -5 191.85 192.65 4.00 o 5 6 -5 618.33 585.60 4.26 o 6 6 -5 24.45 24.62 2.73 o -12 7 -5 182.85 168.06 5.28 o -11 7 -5 5.91 25.53 2.19 o -10 7 -5 123.54 59.72 7.81 o -9 7 -5 53.85 41.37 3.81 o -8 7 -5 61.37 84.71 1.71 o -7 7 -5 674.98 672.41 19.37 o -6 7 -5 38.57 70.92 3.70 o -5 7 -5 101.60 90.73 2.15 o -4 7 -5 166.60 230.64 3.13 o -3 7 -5 868.26 866.62 8.17 o -2 7 -5 382.34 403.10 4.06 o -1 7 -5 1068.53 1036.65 6.57 o 0 7 -5 562.61 551.93 8.44 o 1 7 -5 256.54 270.12 6.17 o 2 7 -5 27.90 29.30 1.29 o 3 7 -5 109.62 90.72 4.48 o 4 7 -5 68.97 75.56 1.89 o 5 7 -5 75.41 85.45 2.06 o -11 8 -5 163.86 152.64 3.55 o -10 8 -5 42.65 46.13 1.55 o -9 8 -5 365.79 324.00 8.90 o -8 8 -5 127.56 128.81 6.35 o -7 8 -5 176.91 181.64 4.86 o -6 8 -5 93.51 101.41 2.37 o -5 8 -5 1285.38 1273.30 10.27 o -4 8 -5 335.48 299.79 3.70 o -3 8 -5 177.28 217.75 3.21 o -2 8 -5 186.97 213.83 3.27 o -1 8 -5 163.11 181.65 2.23 o 0 8 -5 116.84 121.39 3.41 o 1 8 -5 114.58 120.99 2.00 o 2 8 -5 17.81 56.34 1.69 o 3 8 -5 37.45 28.86 1.48 o -11 9 -5 132.64 129.58 2.56 o -10 9 -5 527.86 542.15 11.38 o -9 9 -5 7.30 15.50 1.56 o -8 9 -5 112.93 109.03 4.48 o -7 9 -5 27.99 23.55 1.79 o -6 9 -5 97.08 104.34 2.62 o -5 9 -5 275.40 316.68 4.08 o -4 9 -5 122.98 111.94 2.68 o -3 9 -5 89.07 74.71 2.46 o -2 9 -5 40.67 38.93 2.01 o -1 9 -5 366.48 338.79 6.05 o 0 9 -5 0.13 7.77 1.21 o 1 9 -5 165.54 142.94 4.33 o 2 9 -5 48.32 29.58 1.56 o -10 10 -5 81.95 102.63 2.14 o -9 10 -5 195.23 164.63 11.26 o -8 10 -5 64.97 127.83 3.13 o -7 10 -5 127.22 109.14 2.82 o -6 10 -5 188.91 202.86 3.63 o -5 10 -5 76.46 95.78 2.68 o -4 10 -5 11.80 8.93 1.67 o -3 10 -5 104.52 65.06 2.43 o -2 10 -5 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