#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:21:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180854 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018580.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_2018580_Fobs loop_ _publ_author_name 'Hopf, Henning' 'Jones, Peter G.' 'Goclik, Eva' 'Aust, Pauline' 'R\"odiger, Johanna' _publ_section_title ; A new polymorph of physcion ; _journal_coeditor_code MX3079 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o317 _journal_page_last o319 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.370 _cell_angle_gamma 90.000 _cell_length_a 6.1986 _cell_length_b 24.5470 _cell_length_c 8.1004 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7950 _cod_data_source_file mx3079Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zoo in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 132.61 _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+1/2' '-x, -y, -z' 'x, -y-1/2, 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 1 0 0 12290.76 11396.00 58.01 o 2 0 0 3789.99 3541.76 28.49 o 3 0 0 522.07 433.59 4.97 o 4 0 0 629.65 725.71 8.81 o 5 0 0 2.81 2.97 0.96 o 6 0 0 12.36 11.91 1.27 o 7 0 0 0.18 0.56 0.93 o 1 1 0 42.68 50.59 0.49 o 2 1 0 1116.68 1075.58 8.08 o 3 1 0 246.00 275.24 2.71 o 4 1 0 1910.11 2040.29 14.32 o 5 1 0 153.47 153.59 1.86 o 6 1 0 27.59 27.86 1.08 o 7 1 0 0.09 3.61 0.74 o 0 2 0 7960.55 7798.21 30.78 o 1 2 0 15.57 16.67 0.33 o 2 2 0 1148.48 1164.17 6.22 o 3 2 0 10.03 6.98 0.53 o 4 2 0 564.87 604.33 4.70 o 5 2 0 0.03 3.18 1.13 o 6 2 0 86.96 98.01 2.55 o 7 2 0 126.54 122.32 2.22 o 1 3 0 1524.23 1440.97 8.23 o 2 3 0 26.42 29.76 0.76 o 3 3 0 25.44 21.52 0.80 o 4 3 0 155.03 185.35 2.09 o 5 3 0 230.63 247.14 2.63 o 6 3 0 105.52 110.66 2.17 o 7 3 0 73.47 76.43 2.50 o 0 4 0 10.43 12.82 0.49 o 1 4 0 880.11 848.94 3.80 o 2 4 0 91.43 79.20 1.20 o 3 4 0 10.78 11.41 0.73 o 4 4 0 16.98 18.78 0.77 o 5 4 0 219.45 218.82 2.23 o 6 4 0 51.62 49.61 1.32 o 7 4 0 100.85 101.19 2.05 o 1 5 0 6948.30 6592.97 24.33 o 2 5 0 756.99 779.73 7.10 o 3 5 0 132.75 158.35 2.32 o 4 5 0 544.13 496.25 3.31 o 5 5 0 103.71 103.65 1.49 o 6 5 0 126.61 122.76 1.95 o 7 5 0 0.00 1.26 0.58 o 0 6 0 2709.84 2419.47 19.18 o 1 6 0 765.25 756.79 3.85 o 2 6 0 232.27 254.74 2.59 o 3 6 0 251.14 263.82 3.03 o 4 6 0 134.65 126.40 1.67 o 5 6 0 39.45 39.25 1.07 o 6 6 0 39.86 41.62 1.19 o 7 6 0 3.60 2.63 0.60 o 1 7 0 957.09 976.68 5.62 o 2 7 0 341.95 391.14 3.88 o 3 7 0 5.01 3.49 0.47 o 4 7 0 207.12 180.23 2.06 o 5 7 0 302.39 310.12 2.69 o 6 7 0 251.52 277.37 3.13 o 7 7 0 9.08 9.14 0.66 o 0 8 0 15.42 11.84 0.64 o 1 8 0 791.27 828.59 5.62 o 2 8 0 3185.19 3408.56 26.59 o 3 8 0 0.31 0.50 0.37 o 4 8 0 2.59 1.76 0.54 o 5 8 0 147.38 152.32 1.78 o 6 8 0 812.22 875.26 6.73 o 7 8 0 14.33 10.88 0.76 o 1 9 0 994.62 995.64 6.60 o 2 9 0 6773.58 7513.81 49.75 o 3 9 0 156.81 170.40 2.02 o 4 9 0 23.58 20.99 0.84 o 5 9 0 26.78 30.66 0.90 o 6 9 0 187.66 191.44 2.25 o 7 9 0 1.06 -0.76 0.76 o 0 10 0 6174.70 6092.21 39.43 o 1 10 0 5540.63 6365.14 28.63 o 2 10 0 4650.89 5052.85 41.04 o 3 10 0 163.44 125.27 1.44 o 4 10 0 87.15 95.67 1.28 o 5 10 0 15.56 12.76 0.78 o 6 10 0 118.57 118.13 1.74 o 7 10 0 54.31 49.70 1.33 o 1 11 0 5002.25 5278.31 30.79 o 2 11 0 201.58 228.28 2.46 o 3 11 0 0.00 0.81 0.44 o 4 11 0 44.10 48.40 1.03 o 5 11 0 546.79 554.26 3.52 o 6 11 0 193.32 200.40 2.64 o 7 11 0 0.13 1.07 0.83 o 0 12 0 5.63 13.90 1.01 o 1 12 0 1064.66 1175.33 6.27 o 2 12 0 175.75 197.33 1.94 o 3 12 0 46.37 52.04 1.12 o 4 12 0 47.78 48.29 1.08 o 5 12 0 621.58 633.83 3.84 o 6 12 0 173.70 179.06 2.40 o 7 12 0 16.55 14.00 1.33 o 1 13 0 55.85 50.70 0.99 o 2 13 0 7.96 16.24 0.68 o 3 13 0 120.83 124.03 1.74 o 4 13 0 13.53 11.83 0.72 o 5 13 0 461.32 469.27 4.12 o 6 13 0 25.91 23.17 0.99 o 7 13 0 49.36 45.08 3.56 o 0 14 0 110.69 96.33 1.73 o 1 14 0 599.86 623.65 3.72 o 2 14 0 93.88 78.64 1.39 o 3 14 0 32.14 35.81 0.89 o 4 14 0 34.31 31.30 0.94 o 5 14 0 59.35 54.79 1.28 o 6 14 0 0.01 0.52 0.57 o 1 15 0 517.58 507.07 4.30 o 2 15 0 6.78 6.69 0.66 o 3 15 0 97.09 105.07 1.32 o 4 15 0 33.81 26.57 1.00 o 5 15 0 43.51 38.32 1.16 o 6 15 0 0.15 -0.26 0.63 o 0 16 0 209.00 218.49 4.40 o 1 16 0 71.26 71.27 1.16 o 2 16 0 1.49 2.61 0.62 o 3 16 0 36.99 33.40 0.82 o 4 16 0 30.67 21.77 0.94 o 5 16 0 408.02 410.84 4.25 o 6 16 0 10.29 7.90 0.56 o 1 17 0 1031.74 1004.90 6.86 o 2 17 0 11.58 8.23 0.68 o 3 17 0 26.75 26.24 0.79 o 4 17 0 100.27 106.54 1.63 o 5 17 0 5.49 8.16 0.72 o 6 17 0 26.51 23.10 1.62 o 0 18 0 1.26 2.82 0.83 o 1 18 0 369.50 357.15 3.32 o 2 18 0 0.04 0.56 0.62 o 3 18 0 58.63 54.93 1.17 o 4 18 0 38.16 22.83 0.95 o 5 18 0 101.54 94.98 1.81 o 6 18 0 3.04 2.62 0.77 o 1 19 0 3719.07 3776.10 23.05 o 2 19 0 183.14 192.14 1.93 o 3 19 0 49.00 41.22 1.05 o 4 19 0 89.29 76.33 1.43 o 5 19 0 191.15 190.82 3.19 o 6 19 0 8.10 8.57 0.98 o 0 20 0 6276.00 6616.80 36.10 o 1 20 0 1672.01 1748.50 11.57 o 2 20 0 31.49 34.88 1.07 o 3 20 0 133.65 114.46 1.60 o 4 20 0 71.75 64.85 1.40 o 5 20 0 29.85 27.64 1.11 o 1 21 0 1202.45 1322.88 5.41 o 2 21 0 40.78 30.83 1.01 o 3 21 0 151.49 122.07 1.62 o 4 21 0 259.47 253.37 2.78 o 5 21 0 0.95 1.42 0.64 o 0 22 0 25.76 19.27 1.35 o 1 22 0 15.60 15.33 0.86 o 2 22 0 58.45 51.83 1.20 o 3 22 0 157.33 140.75 1.88 o 4 22 0 1.63 1.74 0.64 o 5 22 0 78.91 70.16 1.96 o 1 23 0 68.54 70.39 1.46 o 2 23 0 0.05 0.50 0.60 o 3 23 0 3.75 4.74 0.73 o 4 23 0 2.44 0.92 0.57 o 5 23 0 24.40 23.56 1.68 o 0 24 0 182.83 184.23 3.27 o 1 24 0 83.01 81.60 1.76 o 2 24 0 35.85 33.33 1.07 o 3 24 0 47.99 47.92 1.41 o 4 24 0 0.42 -0.21 0.57 o 1 25 0 0.29 0.97 0.75 o 2 25 0 7.59 5.26 0.72 o 3 25 0 93.43 100.32 1.87 o 4 25 0 0.01 0.63 0.62 o 0 26 0 4.06 2.95 0.94 o 1 26 0 31.03 30.23 1.14 o 2 26 0 30.28 27.61 0.99 o 3 26 0 0.46 0.29 0.58 o 4 26 0 0.16 0.21 0.76 o 1 27 0 47.73 51.03 1.18 o 2 27 0 3.15 4.65 0.64 o 3 27 0 44.45 52.75 2.27 o 0 28 0 309.66 386.56 7.04 o 1 28 0 20.49 23.29 0.92 o 2 28 0 26.44 26.93 2.01 o 3 28 0 315.74 436.88 5.92 o 1 29 0 200.03 270.76 3.20 o 2 29 0 278.40 331.42 10.00 o 0 30 0 407.44 509.55 8.87 o 1 30 0 75.18 92.49 2.84 o -7 1 1 0.15 0.07 0.65 o -6 1 1 69.92 86.08 4.02 o -5 1 1 0.31 -0.31 0.59 o -4 1 1 0.19 0.51 0.50 o -3 1 1 674.57 777.16 6.18 o -2 1 1 0.92 2.04 0.42 o -1 1 1 231.60 210.17 2.11 o 0 1 1 359.99 339.77 2.23 o 1 1 1 507.97 462.92 3.13 o 2 1 1 180.03 170.24 1.56 o 3 1 1 13.76 12.20 0.72 o 4 1 1 9.09 10.58 0.59 o 5 1 1 0.77 1.23 0.83 o 6 1 1 2.86 1.76 0.70 o 7 1 1 104.93 101.61 1.44 o -7 2 1 7.70 9.62 1.21 o -6 2 1 416.30 387.76 7.72 o -5 2 1 195.54 195.47 2.27 o -4 2 1 28.77 40.59 1.06 o -3 2 1 3400.33 3743.96 27.68 o -2 2 1 151.59 154.70 2.08 o -1 2 1 53.06 52.06 0.63 o 0 2 1 2628.54 2589.25 21.92 o 1 2 1 1891.24 1868.04 7.88 o 2 2 1 1.52 1.44 0.32 o 3 2 1 23.87 19.09 0.81 o 4 2 1 1257.33 1266.65 7.44 o 5 2 1 11.08 7.04 0.63 o 6 2 1 12.72 13.18 0.87 o 7 2 1 28.37 38.36 3.63 o -7 3 1 117.96 104.55 2.51 o -6 3 1 302.69 295.65 3.98 o -5 3 1 195.47 197.96 2.27 o -4 3 1 560.77 574.09 5.26 o -3 3 1 777.63 911.36 8.18 o -2 3 1 18.38 18.46 0.51 o -1 3 1 214.29 203.98 1.24 o 0 3 1 7.03 6.55 0.25 o 1 3 1 415.71 398.96 2.11 o 2 3 1 3.81 6.55 0.43 o 3 3 1 18.32 28.01 1.01 o 4 3 1 1121.81 1157.88 6.33 o 5 3 1 46.79 47.35 1.10 o 6 3 1 17.60 18.75 1.02 o 7 3 1 246.13 242.33 2.69 o -7 4 1 637.00 582.44 10.61 o -6 4 1 163.28 149.20 2.23 o -5 4 1 166.55 170.31 1.98 o -4 4 1 453.47 439.56 3.81 o -3 4 1 1.00 1.23 0.43 o -2 4 1 353.11 359.18 3.04 o -1 4 1 1777.90 1792.80 7.75 o 0 4 1 1956.20 1841.21 12.07 o 1 4 1 1198.60 1167.13 8.19 o 2 4 1 612.14 600.82 4.18 o 3 4 1 211.36 187.97 2.46 o 4 4 1 140.74 159.60 1.72 o 5 4 1 309.43 296.96 2.50 o 6 4 1 271.37 275.70 2.64 o 7 4 1 77.69 98.81 4.01 o -7 5 1 25.94 22.55 0.99 o -6 5 1 562.23 544.29 5.87 o -5 5 1 39.62 33.34 0.94 o -4 5 1 57.94 47.32 1.16 o -3 5 1 12.03 12.53 0.84 o -2 5 1 18.55 12.09 0.50 o -1 5 1 129.32 114.67 1.40 o 0 5 1 33.46 33.45 0.59 o 1 5 1 794.80 783.87 5.64 o 2 5 1 257.40 246.56 2.19 o 3 5 1 8.73 8.62 0.62 o 4 5 1 34.49 35.18 1.00 o 5 5 1 5.11 4.97 0.77 o 6 5 1 357.59 363.22 3.55 o 7 5 1 662.39 636.19 7.97 o -7 6 1 286.55 277.52 5.67 o -6 6 1 367.68 392.58 3.91 o -5 6 1 2223.78 2304.16 17.64 o -4 6 1 2.27 2.47 0.55 o -3 6 1 76.01 72.25 1.48 o -2 6 1 173.42 202.25 3.00 o -1 6 1 59.46 42.45 0.69 o 0 6 1 376.92 337.83 2.38 o 1 6 1 16.99 11.22 0.54 o 2 6 1 78.27 96.03 1.46 o 3 6 1 98.37 111.17 1.51 o 4 6 1 0.17 -0.38 0.43 o 5 6 1 9.22 7.60 0.73 o 6 6 1 2104.81 2215.73 12.44 o 7 6 1 78.01 84.55 2.15 o -7 7 1 32.65 34.12 1.10 o -6 7 1 661.90 690.20 7.39 o -5 7 1 2608.03 2671.76 12.56 o -4 7 1 158.98 157.77 2.23 o -3 7 1 2.96 0.81 0.46 o -2 7 1 0.03 0.52 0.36 o -1 7 1 1747.56 1815.41 11.30 o 0 7 1 2.40 1.56 0.30 o 1 7 1 0.01 0.53 0.36 o 2 7 1 1617.29 1579.87 11.01 o 3 7 1 25.10 36.32 0.89 o 4 7 1 51.54 48.95 1.18 o 5 7 1 5.53 6.03 0.65 o 6 7 1 964.06 986.06 10.19 o 7 7 1 161.07 146.37 2.13 o -7 8 1 2.92 3.05 0.68 o -6 8 1 3.05 3.88 0.76 o -5 8 1 687.59 696.18 4.27 o -4 8 1 143.03 134.71 1.99 o -3 8 1 211.83 191.11 2.14 o -2 8 1 8.43 6.87 0.52 o -1 8 1 1854.10 1963.56 7.02 o 0 8 1 499.65 476.41 4.23 o 1 8 1 365.45 378.02 2.60 o 2 8 1 701.64 763.48 5.27 o 3 8 1 19.44 22.80 0.67 o 4 8 1 74.96 65.14 1.17 o 5 8 1 238.60 232.21 2.21 o 6 8 1 46.27 48.25 1.19 o 7 8 1 19.34 17.91 1.01 o -7 9 1 17.16 16.03 1.10 o -6 9 1 0.41 -0.23 0.67 o -5 9 1 11.89 10.81 0.89 o -4 9 1 31.89 28.39 0.92 o -3 9 1 31.94 30.93 0.88 o -2 9 1 44.47 49.18 1.28 o -1 9 1 0.64 2.70 0.47 o 0 9 1 34.10 27.62 0.65 o 1 9 1 8.69 10.75 0.57 o 2 9 1 23.83 22.12 0.94 o 3 9 1 24.96 19.27 0.66 o 4 9 1 0.14 0.88 0.49 o 5 9 1 0.08 0.25 0.58 o 6 9 1 17.25 15.36 0.80 o 7 9 1 0.00 -0.65 0.65 o -7 10 1 1.11 0.70 0.75 o -6 10 1 0.90 1.35 0.63 o -5 10 1 1.85 1.24 0.76 o -4 10 1 0.50 1.01 0.50 o -3 10 1 2.17 0.70 0.40 o -2 10 1 22.71 19.64 0.92 o -1 10 1 29.79 39.12 1.03 o 0 10 1 18.12 16.25 0.64 o 1 10 1 17.36 15.86 0.78 o 2 10 1 74.82 64.39 1.54 o 3 10 1 14.20 10.15 0.59 o 4 10 1 3.72 2.61 0.59 o 5 10 1 13.92 16.97 0.79 o 6 10 1 2.99 1.85 0.70 o 7 10 1 0.46 -0.09 0.63 o -7 11 1 4.27 4.61 0.98 o -6 11 1 1.49 1.80 0.61 o -5 11 1 25.65 21.46 0.92 o -4 11 1 343.08 341.74 3.39 o -3 11 1 37.22 34.08 0.89 o -2 11 1 25.69 24.72 0.86 o -1 11 1 172.66 181.43 2.16 o 0 11 1 858.42 862.42 5.66 o 1 11 1 803.40 782.63 5.41 o 2 11 1 9.52 12.34 0.63 o 3 11 1 27.72 26.23 0.81 o 4 11 1 5.00 5.24 0.51 o 5 11 1 6.69 8.07 0.78 o 6 11 1 134.68 136.24 2.39 o 7 11 1 7.17 7.73 1.04 o -7 12 1 7.88 7.99 0.97 o -6 12 1 97.22 98.88 2.12 o -5 12 1 1175.93 1217.97 8.63 o -4 12 1 1246.18 1270.29 10.30 o -3 12 1 250.28 221.13 2.49 o -2 12 1 29.36 16.37 0.65 o -1 12 1 269.55 327.66 3.39 o 0 12 1 75.48 87.49 1.57 o 1 12 1 190.12 185.13 2.55 o 2 12 1 224.03 241.25 2.18 o 3 12 1 0.82 1.63 0.53 o 4 12 1 58.91 47.21 1.07 o 5 12 1 498.77 506.66 3.39 o 6 12 1 116.57 114.54 1.92 o 7 12 1 17.75 13.86 1.19 o -7 13 1 0.45 1.65 2.17 o -6 13 1 47.04 51.69 1.40 o -5 13 1 1333.49 1379.37 9.53 o -4 13 1 1417.64 1490.36 11.29 o -3 13 1 7.23 8.20 0.75 o -2 13 1 21.71 24.23 0.76 o -1 13 1 22.77 30.18 0.96 o 0 13 1 0.00 2.16 0.46 o 1 13 1 119.02 111.98 1.39 o 2 13 1 42.67 46.57 0.98 o 3 13 1 47.88 57.16 1.13 o 4 13 1 21.77 20.42 0.79 o 5 13 1 1396.50 1463.16 8.81 o 6 13 1 617.84 626.03 6.00 o -6 14 1 12.88 11.21 0.67 o -5 14 1 481.17 502.05 6.14 o -4 14 1 157.38 166.44 1.90 o -3 14 1 51.38 47.63 1.04 o -2 14 1 38.48 44.78 1.08 o -1 14 1 9.99 18.66 0.68 o 0 14 1 385.59 411.26 3.01 o 1 14 1 338.68 312.62 2.51 o 2 14 1 27.54 16.57 0.69 o 3 14 1 1.05 1.34 0.42 o 4 14 1 114.01 104.93 1.54 o 5 14 1 411.68 455.57 3.17 o 6 14 1 495.07 511.70 6.09 o -6 15 1 71.48 66.79 1.83 o -5 15 1 90.26 91.52 1.63 o -4 15 1 15.52 13.86 0.89 o -3 15 1 294.44 281.25 2.91 o -2 15 1 92.42 87.47 1.64 o -1 15 1 34.72 35.92 0.89 o 0 15 1 118.69 96.15 1.30 o 1 15 1 0.00 0.57 0.40 o 2 15 1 136.19 136.22 1.75 o 3 15 1 55.05 60.14 0.99 o 4 15 1 99.58 103.42 1.45 o 5 15 1 306.07 308.30 2.70 o 6 15 1 142.91 142.05 2.26 o -6 16 1 4.36 4.81 0.60 o -5 16 1 3.90 5.22 0.68 o -4 16 1 273.54 260.71 2.46 o -3 16 1 24.12 21.83 0.74 o -2 16 1 17.52 13.67 0.79 o -1 16 1 60.70 52.47 1.07 o 0 16 1 174.92 161.70 1.74 o 1 16 1 136.14 130.85 1.71 o 2 16 1 42.42 35.52 0.97 o 3 16 1 0.21 0.18 0.59 o 4 16 1 23.96 21.11 0.81 o 5 16 1 285.89 292.05 3.65 o 6 16 1 66.36 66.65 1.66 o -6 17 1 15.31 12.28 0.99 o -5 17 1 37.82 38.56 1.05 o -4 17 1 854.88 812.99 5.83 o -3 17 1 0.19 0.07 0.65 o -2 17 1 11.29 12.81 0.62 o -1 17 1 204.49 191.71 2.31 o 0 17 1 21.13 19.44 0.78 o 1 17 1 279.05 256.93 2.22 o 2 17 1 98.75 85.98 1.24 o 3 17 1 0.81 0.17 0.57 o 4 17 1 38.64 28.48 0.88 o 5 17 1 395.96 395.99 5.01 o 6 17 1 0.10 0.46 0.61 o -6 18 1 9.81 7.93 1.09 o -5 18 1 113.89 109.58 2.71 o -4 18 1 202.28 179.71 2.09 o -3 18 1 41.17 27.01 0.88 o -2 18 1 5.92 5.47 0.62 o -1 18 1 40.18 37.17 0.86 o 0 18 1 819.79 793.71 4.20 o 1 18 1 727.47 751.18 5.43 o 2 18 1 11.20 8.43 0.59 o 3 18 1 4.95 4.04 0.62 o 4 18 1 25.15 18.95 0.78 o 5 18 1 12.89 11.68 0.75 o 6 18 1 58.69 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