#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:59:08 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180812 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014324.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_2014324_Fobs loop_ _publ_author_name 'Burley, Jonathan C.' 'Prior, Timothy J.' _publ_section_title ; Insights into crystallization mechanism: a synchrotron study of polymorphism in a cobalt acetate cluster compound ; _journal_coeditor_code FA1176 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m63 _journal_page_last m66 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.149 _cell_angle_beta 103.605 _cell_angle_gamma 111.722 _cell_length_a 10.6882 _cell_length_b 11.8391 _cell_length_c 12.4796 _exptl_crystal_F_000 679.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file fa1176IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title 'JB2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.15 _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 1624.72 1531.23 67.24 o 3 0 0 341.74 331.89 17.35 o 4 0 0 2656.71 2704.99 70.12 o 5 0 0 2540.02 2434.26 64.21 o 6 0 0 276.47 309.12 19.90 o 7 0 0 0.58 -6.56 14.64 o 8 0 0 9.49 9.10 19.84 o 9 0 0 216.98 212.36 23.10 o 10 0 0 613.32 607.03 34.19 o 11 0 0 48.58 4.43 23.25 o -12 1 0 62.69 93.68 31.72 o -11 1 0 413.24 490.48 30.45 o -10 1 0 74.08 76.66 21.52 o -9 1 0 0.24 19.93 28.11 o -8 1 0 58.81 49.74 19.07 o -7 1 0 761.95 719.38 26.56 o -6 1 0 3608.04 3464.82 89.02 o -5 1 0 7.69 8.99 21.72 o -4 1 0 1191.74 1198.01 35.06 o -3 1 0 2179.80 2256.06 119.67 o 0 1 0 690.76 730.75 23.57 o 1 1 0 668.86 613.37 18.46 o 2 1 0 1103.72 1001.20 29.25 o 3 1 0 972.47 854.95 27.21 o 4 1 0 2596.03 2231.23 59.36 o 5 1 0 5.84 42.93 26.50 o 6 1 0 1753.54 1712.28 48.71 o 7 1 0 257.20 276.13 20.22 o 8 1 0 304.09 290.07 25.04 o 9 1 0 60.71 94.34 23.76 o 10 1 0 21.51 39.42 24.36 o 11 1 0 7.52 13.96 27.05 o -12 2 0 128.47 146.71 23.57 o -11 2 0 4.97 43.41 21.79 o -10 2 0 18.52 18.64 19.92 o -9 2 0 188.70 220.07 36.18 o -8 2 0 744.06 666.70 25.48 o -7 2 0 1076.14 1027.80 32.39 o -6 2 0 436.70 379.98 19.21 o -5 2 0 203.64 249.52 22.09 o -4 2 0 3645.77 3253.79 89.30 o -3 2 0 581.14 483.14 34.51 o -2 2 0 28.82 61.42 9.60 o 0 2 0 992.86 1197.40 31.16 o 2 2 0 3625.78 3150.87 79.93 o 3 2 0 1238.06 1209.48 43.34 o 4 2 0 58.40 71.65 13.72 o 5 2 0 365.35 360.50 22.79 o 6 2 0 547.95 519.77 24.39 o 7 2 0 299.34 339.85 22.45 o 8 2 0 26.74 19.24 22.84 o 9 2 0 54.69 41.18 24.42 o 10 2 0 32.49 8.00 25.10 o -12 3 0 5.72 9.61 32.37 o -11 3 0 59.54 70.68 31.32 o -10 3 0 138.30 143.47 21.74 o -9 3 0 213.27 209.46 21.64 o -8 3 0 271.31 304.01 23.63 o -7 3 0 104.27 139.93 16.98 o -6 3 0 1663.66 1541.46 43.94 o -5 3 0 4885.84 4508.48 113.80 o -4 3 0 801.24 661.95 25.98 o -3 3 0 336.24 233.20 22.49 o -2 3 0 6266.86 5179.98 218.94 o 1 3 0 1878.91 1482.42 39.52 o 2 3 0 344.34 377.80 17.14 o 3 3 0 840.01 907.67 28.57 o 4 3 0 3798.67 3680.45 93.93 o 5 3 0 5392.05 5187.33 154.47 o 6 3 0 221.27 249.94 18.71 o 7 3 0 372.50 341.82 50.43 o 8 3 0 221.22 213.12 25.40 o 9 3 0 342.72 341.01 30.32 o 10 3 0 16.61 -2.89 43.34 o -12 4 0 117.78 89.41 20.72 o -11 4 0 295.81 313.80 35.53 o -10 4 0 12.87 -0.83 18.76 o -9 4 0 1.87 3.50 18.27 o -8 4 0 301.05 311.30 22.78 o -7 4 0 1085.47 894.39 29.92 o -6 4 0 1885.22 1572.52 44.20 o -5 4 0 1.73 -5.91 11.71 o -4 4 0 1327.83 1317.96 36.96 o -3 4 0 982.54 968.28 43.80 o -2 4 0 944.42 717.44 46.89 o 0 4 0 14.90 18.72 8.90 o 1 4 0 358.15 251.40 13.99 o 2 4 0 294.51 322.35 16.56 o 3 4 0 1286.75 1194.84 35.22 o 4 4 0 427.07 439.42 20.88 o 5 4 0 760.10 941.93 50.17 o 6 4 0 61.33 73.43 17.70 o 7 4 0 680.52 805.00 39.84 o 8 4 0 274.25 334.70 35.20 o 9 4 0 9.64 3.55 40.58 o -12 5 0 44.13 18.15 19.11 o -11 5 0 7.05 11.22 18.97 o -10 5 0 9.83 16.02 17.95 o -9 5 0 402.36 335.14 26.14 o -8 5 0 89.46 77.21 21.85 o -7 5 0 119.28 134.75 27.84 o -6 5 0 723.09 644.36 34.17 o -5 5 0 75.56 102.00 12.61 o -3 5 0 123.29 126.16 16.75 o -2 5 0 535.89 436.37 30.47 o -1 5 0 2244.81 1951.78 50.36 o 0 5 0 861.97 1085.81 37.19 o 1 5 0 14677.66 13133.48 552.26 o 2 5 0 62.51 71.27 12.12 o 3 5 0 720.08 720.05 25.27 o 4 5 0 11.89 8.77 14.48 o 5 5 0 309.87 323.02 21.10 o 6 5 0 1952.91 1907.55 54.60 o 7 5 0 13.15 -2.01 23.10 o 8 5 0 85.11 88.26 41.63 o 9 5 0 54.52 -11.95 41.90 o -12 6 0 0.32 111.63 36.38 o -11 6 0 92.63 229.63 22.34 o -10 6 0 1336.42 1210.36 46.75 o -9 6 0 226.07 217.52 41.24 o -8 6 0 300.34 291.52 19.70 o -7 6 0 637.73 593.49 30.77 o -6 6 0 2109.13 1841.12 83.26 o -5 6 0 474.98 441.97 26.66 o -4 6 0 3100.70 3220.60 102.38 o -3 6 0 476.02 397.67 27.05 o -2 6 0 648.40 568.03 25.63 o -1 6 0 5553.20 4943.94 123.13 o 0 6 0 8015.85 10713.64 476.48 o 1 6 0 382.95 283.63 18.51 o 2 6 0 105.02 139.46 13.99 o 3 6 0 1046.47 953.39 30.35 o 4 6 0 347.64 356.38 22.58 o 5 6 0 664.64 660.47 27.53 o 6 6 0 31.17 36.04 19.12 o 7 6 0 25.40 77.49 37.17 o 8 6 0 66.39 76.31 38.88 o -12 7 0 257.04 217.35 26.46 o -11 7 0 42.49 96.01 32.31 o -10 7 0 14.11 63.35 21.28 o -9 7 0 9.54 11.97 15.83 o -8 7 0 1.13 1.07 14.77 o -7 7 0 256.63 255.33 24.08 o -6 7 0 3142.79 2980.70 131.67 o -5 7 0 117.81 117.31 18.15 o -4 7 0 874.09 800.47 33.55 o -3 7 0 5141.67 4904.82 152.22 o -2 7 0 3352.06 3040.54 96.26 o -1 7 0 2051.90 1815.83 47.75 o 0 7 0 57.04 106.20 13.70 o 1 7 0 97.80 92.61 11.70 o 2 7 0 301.86 254.21 20.16 o 3 7 0 131.11 123.01 16.34 o 4 7 0 103.85 137.04 18.18 o 5 7 0 58.70 172.44 40.24 o 6 7 0 0.30 -21.41 32.57 o 7 7 0 356.49 332.80 44.00 o -11 8 0 6.03 11.45 20.34 o -10 8 0 0.46 -3.55 21.02 o -9 8 0 333.45 347.76 22.07 o -8 8 0 40.33 62.57 16.29 o -7 8 0 248.00 254.38 16.93 o -6 8 0 32.34 11.55 17.74 o -5 8 0 1045.85 1070.13 41.88 o -4 8 0 22.42 1.17 17.80 o -3 8 0 153.54 180.04 19.55 o -2 8 0 567.27 475.02 25.53 o -1 8 0 69.10 53.69 10.25 o 0 8 0 885.82 1041.85 30.65 o 1 8 0 1613.86 1416.91 39.75 o 2 8 0 1.03 -12.86 13.19 o 3 8 0 357.51 343.59 24.82 o 4 8 0 245.68 239.06 20.45 o 5 8 0 248.49 275.56 38.94 o 6 8 0 72.28 102.84 36.77 o -12 9 0 47.28 20.49 26.00 o -11 9 0 126.26 142.10 33.49 o -10 9 0 161.93 150.64 32.05 o -9 9 0 90.20 94.70 21.99 o -8 9 0 134.59 124.77 21.10 o -7 9 0 3.70 3.59 19.14 o -6 9 0 259.11 251.62 23.12 o -5 9 0 1916.80 2010.86 68.57 o -4 9 0 402.27 441.96 27.00 o -3 9 0 24.66 33.06 17.46 o -2 9 0 667.94 580.16 28.60 o -1 9 0 1905.36 1750.95 47.41 o 0 9 0 1785.90 2298.86 90.40 o 1 9 0 69.01 88.48 13.94 o 2 9 0 29.34 11.17 14.08 o 3 9 0 143.42 106.64 18.64 o 4 9 0 180.52 288.38 26.60 o 5 9 0 95.57 29.16 46.36 o -12 10 0 56.53 71.71 30.34 o -11 10 0 177.92 236.80 35.59 o -10 10 0 2.41 -29.29 30.21 o -9 10 0 15.02 37.55 22.13 o -8 10 0 562.28 686.73 35.57 o -7 10 0 371.31 387.47 31.45 o -6 10 0 8.84 48.18 19.94 o -5 10 0 30.89 42.21 21.13 o -4 10 0 286.62 309.82 25.17 o -3 10 0 399.40 404.75 27.00 o -2 10 0 114.52 114.90 20.42 o -1 10 0 238.93 207.57 21.09 o 0 10 0 3.20 4.37 15.33 o 1 10 0 3.01 13.69 14.03 o 2 10 0 1038.47 944.86 53.05 o 3 10 0 107.05 101.33 21.05 o 4 10 0 48.34 64.58 47.21 o -11 11 0 9.27 21.93 28.50 o -10 11 0 66.49 68.15 41.24 o -9 11 0 65.16 51.54 22.87 o -8 11 0 20.15 31.85 22.11 o -7 11 0 13.22 27.87 20.85 o -6 11 0 58.06 71.18 30.34 o -5 11 0 35.90 69.42 21.00 o -4 11 0 495.70 494.34 30.27 o -3 11 0 1.83 -3.80 19.10 o -2 11 0 24.44 23.46 19.72 o -1 11 0 15.61 26.42 20.90 o 0 11 0 180.30 316.55 25.97 o 1 11 0 259.84 207.38 38.22 o 2 11 0 5.38 23.38 37.69 o 3 11 0 5.57 24.82 42.29 o -11 12 0 66.32 180.72 35.07 o -10 12 0 187.63 197.49 39.60 o -9 12 0 0.20 -20.56 21.62 o -8 12 0 42.43 77.36 23.79 o -7 12 0 58.37 54.17 39.14 o -6 12 0 261.84 253.90 25.01 o -5 12 0 785.46 902.83 44.06 o -4 12 0 0.06 23.27 21.50 o -3 12 0 12.34 13.73 22.98 o -2 12 0 101.21 101.76 20.79 o -1 12 0 529.25 539.22 51.42 o 0 12 0 152.55 206.85 36.12 o 1 12 0 5.93 -13.00 33.88 o 2 12 0 5.93 64.22 39.66 o -10 13 0 12.43 73.72 24.54 o -9 13 0 20.85 7.60 22.53 o -8 13 0 4.45 -9.38 23.13 o -7 13 0 192.76 214.61 25.24 o -6 13 0 69.47 90.02 23.41 o -5 13 0 0.80 75.49 21.75 o -4 13 0 57.55 66.92 23.13 o -3 13 0 138.14 105.50 23.07 o -2 13 0 84.19 61.28 37.23 o -1 13 0 66.40 -19.83 33.75 o 0 13 0 6.81 -6.96 35.99 o -8 14 0 0.65 -6.34 23.65 o -7 14 0 48.90 105.53 28.11 o -6 14 0 29.74 59.56 23.17 o -5 14 0 67.61 81.04 35.85 o -4 14 0 72.24 84.80 23.99 o -3 14 0 0.38 4.17 21.55 o -2 14 0 22.32 5.65 35.99 o 2 -14 1 24.77 20.75 34.67 o 3 -14 1 27.20 32.18 35.07 o 4 -14 1 190.61 210.09 26.40 o 5 -14 1 2.55 -6.70 21.95 o 6 -14 1 8.60 32.96 23.19 o 7 -14 1 1.26 -17.26 23.76 o 8 -14 1 7.12 13.44 23.46 o -1 -13 1 0.82 74.99 37.30 o 0 -13 1 30.78 32.18 33.62 o 1 -13 1 5.29 -29.55 32.05 o 2 -13 1 149.37 131.86 35.46 o 3 -13 1 169.91 185.66 25.68 o 4 -13 1 9.05 28.67 27.97 o 5 -13 1 12.83 28.04 22.76 o 6 -13 1 81.59 75.78 22.82 o 7 -13 1 140.16 182.26 35.20 o 8 -13 1 122.69 114.52 24.78 o 9 -13 1 31.04 18.15 57.59 o 10 -13 1 1.14 -20.23 28.63 o -2 -12 1 26.24 53.85 41.24 o -1 -12 1 23.58 -36.25 36.25 o 0 -12 1 81.43 53.45 34.80 o 1 -12 1 186.42 216.18 36.77 o 2 -12 1 4.18 18.89 30.80 o 3 -12 1 62.46 28.60 20.89 o 4 -12 1 111.43 113.90 22.67 o 5 -12 1 650.60 673.96 52.73 o 6 -12 1 42.63 49.35 21.50 o 7 -12 1 20.03 20.50 21.28 o 8 -12 1 40.30 73.78 22.87 o 9 -12 1 2.83 -9.00 30.67 o 10 -12 1 170.91 159.44 34.54 o 11 -12 1 242.84 300.23 37.43 o -4 -11 1 10.44 8.97 20.46 o -3 -11 1 110.91 109.71 21.59 o -2 -11 1 264.31 244.55 46.76 o -1 -11 1 627.32 502.88 46.89 o 0 -11 1 10.90 61.96 20.72 o 1 -11 1 0.65 -15.34 19.48 o 2 -11 1 138.36 166.96 21.18 o 3 -11 1 135.13 161.54 21.67 o 4 -11 1 274.14 262.92 23.96 o 5 -11 1 0.76 -1.05 28.24 o 6 -11 1 26.82 52.17 21.12 o 7 -11 1 15.45 19.05 21.24 o 8 -11 1 226.14 245.83 26.92 o 9 -11 1 471.95 566.24 34.41 o 10 -11 1 1.02 1.18 27.32 o 11 -11 1 0.49 148.54 32.44 o -5 -10 1 0.18 8.31 73.48 o -4 -10 1 18.55 32.28 18.99 o -3 -10 1 71.57 40.41 25.15 o -2 -10 1 429.58 363.77 24.50 o -1 -10 1 174.61 196.02 23.79 o 0 -10 1 120.91 154.90 31.12 o 1 -10 1 0.89 4.19 12.11 o 2 -10 1 94.65 102.87 13.05 o 3 -10 1 503.40 514.17 29.21 o 4 -10 1 64.39 71.22 18.92 o 6 -10 1 377.33 389.78 27.49 o 7 -10 1 276.73 301.70 26.19 o 8 -10 1 206.37 216.12 23.77 o 9 -10 1 11.52 4.54 21.89 o 10 -10 1 25.29 19.96 29.81 o 11 -10 1 220.97 237.72 33.88 o 12 -10 1 121.58 98.37 27.84 o -6 -9 1 96.84 150.51 30.47 o -5 -9 1 32.81 30.53 44.85 o -4 -9 1 609.32 566.21 31.93 o -3 -9 1 225.42 189.68 20.92 o -2 -9 1 344.98 299.53 17.58 o -1 -9 1 564.15 493.25 20.52 o 0 -9 1 1098.56 1355.46 38.49 o 1 -9 1 104.97 82.96 14.57 o 2 -9 1 200.52 197.86 20.76 o 3 -9 1 264.32 248.27 14.98 o 4 -9 1 9.67 2.87 17.33 o 5 -9 1 151.95 100.79 19.62 o 6 -9 1 86.38 86.44 14.06 o 7 -9 1 131.32 127.78 16.23 o 8 -9 1 4.13 27.43 15.83 o 9 -9 1 447.99 387.20 22.92 o 10 -9 1 678.08 603.35 47.94 o 11 -9 1 31.31 46.10 27.58 o -6 -8 1 274.75 273.31 46.89 o -5 -8 1 7.19 86.55 39.79 o -4 -8 1 37.79 62.74 21.21 o -3 -8 1 11.77 29.63 13.48 o -2 -8 1 202.59 169.54 13.84 o -1 -8 1 460.66 424.34 18.58 o 0 -8 1 72.57 113.16 13.14 o 1 -8 1 187.70 213.83 13.74 o 2 -8 1 27.83 21.02 10.29 o 3 -8 1 957.30 940.91 47.61 o 4 -8 1 1140.14 1052.93 40.20 o 5 -8 1 1252.45 1366.07 40.69 o 6 -8 1 173.45 161.47 15.70 o 7 -8 1 165.88 188.41 22.09 o 8 -8 1 43.78 50.25 18.04 o 9 -8 1 28.63 21.49 21.21 o 10 -8 1 57.26 44.65 20.44 o 11 -8 1 9.88 -6.83 32.05 o 12 -8 1 44.43 53.81 20.17 o -8 -7 1 284.19 308.64 47.54 o -7 -7 1 145.26 169.95 42.16 o -6 -7 1 46.26 81.39 26.62 o -5 -7 1 9.37 96.27 33.75 o -4 -7 1 109.24 104.72 16.64 o -3 -7 1 256.65 254.53 31.26 o -2 -7 1 473.18 406.80 18.16 o -1 -7 1 16.52 20.00 10.55 o 0 -7 1 324.05 479.64 18.11 o 1 -7 1 48.13 36.36 9.96 o 2 -7 1 526.12 470.51 29.95 o 3 -7 1 250.39 278.42 14.52 o 4 -7 1 264.44 260.45 14.32 o 5 -7 1 185.25 217.52 14.53 o 6 -7 1 2.58 -6.29 12.56 o 7 -7 1 1063.76 915.64 33.01 o 8 -7 1 25.49 17.06 15.53 o 9 -7 1 357.20 332.86 27.25 o 10 -7 1 123.08 100.60 34.02 o 11 -7 1 742.61 836.38 36.58 o 12 -7 1 86.81 58.55 18.45 o -8 -6 1 1.68 -8.01 34.54 o -7 -6 1 350.18 388.75 45.84 o -6 -6 1 511.06 501.18 32.83 o -5 -6 1 1024.51 942.31 32.27 o -4 -6 1 13.00 18.45 14.52 o -3 -6 1 261.70 286.56 17.61 o -2 -6 1 673.96 539.59 25.52 o -1 -6 1 1347.23 1088.00 46.47 o 0 -6 1 3078.24 4110.85 165.41 o 1 -6 1 638.54 538.22 33.43 o 2 -6 1 7.68 25.17 8.91 o 3 -6 1 925.85 877.99 26.49 o 4 -6 1 3561.54 3494.96 88.73 o 5 -6 1 3190.71 2789.48 72.10 o 6 -6 1 118.65 156.59 14.10 o 7 -6 1 29.80 47.12 15.75 o 8 -6 1 58.72 45.98 19.17 o 9 -6 1 2.19 26.00 28.76 o 10 -6 1 751.97 659.35 31.62 o 11 -6 1 49.38 49.75 18.42 o 12 -6 1 0.24 2.41 18.02 o -9 -5 1 24.90 44.65 40.19 o -8 -5 1 110.51 199.37 41.90 o -7 -5 1 7.88 4.62 25.86 o -6 -5 1 395.61 351.22 28.81 o -5 -5 1 1048.60 960.20 32.16 o -4 -5 1 100.87 110.26 14.88 o -3 -5 1 0.19 4.76 12.62 o -2 -5 1 546.61 537.66 24.45 o -1 -5 1 3317.86 2918.74 73.89 o 0 -5 1 153.51 198.17 12.64 o 1 -5 1 624.25 557.68 18.55 o 2 -5 1 67.99 62.82 10.79 o 3 -5 1 462.17 453.85 17.31 o 4 -5 1 2753.24 2471.00 63.89 o 5 -5 1 305.82 360.51 17.93 o 6 -5 1 542.92 486.07 27.83 o 7 -5 1 89.82 100.24 22.85 o 8 -5 1 816.43 711.31 50.04 o 9 -5 1 261.97 229.63 23.05 o 10 -5 1 22.29 12.65 19.77 o 11 -5 1 14.21 70.45 20.16 o 12 -5 1 134.00 132.47 21.12 o -10 -4 1 24.18 53.85 41.37 o -9 -4 1 14.36 -35.33 40.32 o -8 -4 1 781.29 749.27 60.28 o -7 -4 1 1388.79 1412.61 53.34 o -6 -4 1 219.80 254.99 20.02 o -5 -4 1 263.53 254.70 18.37 o -4 -4 1 997.87 922.47 29.58 o -3 -4 1 3890.76 3843.92 97.58 o -2 -4 1 937.79 956.34 31.29 o -1 -4 1 2248.62 1787.66 46.42 o 0 -4 1 679.50 934.40 26.27 o 1 -4 1 25.56 37.73 8.45 o 2 -4 1 351.91 300.18 13.69 o 3 -4 1 720.92 661.54 21.63 o 4 -4 1 319.74 286.53 15.84 o 5 -4 1 253.52 257.29 25.60 o 6 -4 1 1047.45 806.13 26.90 o 7 -4 1 5.54 6.90 15.25 o 8 -4 1 139.82 144.96 19.68 o 9 -4 1 336.63 318.29 24.17 o 10 -4 1 12.39 -17.60 17.60 o 11 -4 1 211.27 228.55 22.61 o 12 -4 1 103.33 109.83 45.77 o -10 -3 1 377.84 413.57 51.61 o -9 -3 1 223.76 193.98 44.52 o -8 -3 1 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