#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:47:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181291 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/69/2236939.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_2236939_Fobs loop_ _publ_author_name 'Yokota, Ruri' 'Kitamura, Chitoshi' 'Kawase, Takeshi' _publ_section_title ; 9,10-Diiodophenanthrene ; _journal_coeditor_code JJ2155 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3323 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.953 _cell_angle_gamma 90.000 _cell_length_a 18.0940 _cell_length_b 9.4557 _cell_length_c 7.4187 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7705 _cod_data_source_file jj2155Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 910diphe in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 517.53 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 88387.67 88594.38 2105.52 o 6 0 0 56703.11 55965.75 1691.74 o 8 0 0 854.37 1504.13 43.88 o 10 0 0 24501.17 23508.67 475.50 o 12 0 0 5953.97 6130.72 132.58 o 14 0 0 4964.01 5253.63 151.80 o 16 0 0 7699.00 7821.14 159.69 o 18 0 0 122.63 58.07 15.26 o 3 1 0 555.07 456.67 13.50 o 5 1 0 63311.68 64431.34 927.08 o 7 1 0 2779.35 2482.25 34.13 o 9 1 0 19609.13 20224.96 216.06 o 11 1 0 9642.97 9761.88 119.12 o 13 1 0 56.66 70.64 12.92 o 15 1 0 2506.36 2757.21 58.41 o 17 1 0 62.91 92.32 15.26 o 19 1 0 196.08 262.48 30.03 o 21 1 0 273.82 83.12 52.21 o 0 2 0 1396.52 1366.33 64.92 o 2 2 0 167.39 321.07 23.81 o 4 2 0 15.06 100.95 21.39 o 6 2 0 520.73 567.09 20.29 o 8 2 0 337.20 374.17 18.92 o 10 2 0 353.92 515.73 23.10 o 12 2 0 161.28 189.80 16.51 o 14 2 0 37.56 55.85 12.16 o 16 2 0 18.36 63.62 16.28 o 18 2 0 79.31 39.94 13.79 o 20 2 0 11.31 5.96 8.89 o 1 3 0 17779.70 17762.98 275.98 o 3 3 0 3993.48 4237.57 90.69 o 5 3 0 26808.69 26379.82 344.80 o 7 3 0 2361.96 2332.59 40.38 o 9 3 0 10367.09 10251.42 166.35 o 11 3 0 5370.76 5283.19 83.87 o 13 3 0 399.69 405.79 25.89 o 15 3 0 1372.63 1441.45 36.18 o 17 3 0 81.27 61.67 13.16 o 19 3 0 344.15 -14.03 14.03 o 21 3 0 144.83 35.48 25.75 o 0 4 0 75425.86 76359.15 1977.16 o 2 4 0 7471.30 7655.62 135.44 o 4 4 0 36174.31 35159.21 550.08 o 6 4 0 33920.69 33193.67 458.88 o 8 4 0 1314.31 1187.45 35.72 o 10 4 0 22041.52 21619.88 310.84 o 12 4 0 2368.47 2455.51 61.16 o 14 4 0 3781.58 3808.74 98.20 o 16 4 0 2438.74 2568.09 56.40 o 18 4 0 12.14 19.53 14.49 o 20 4 0 585.21 -0.56 16.78 o 1 5 0 33695.54 34106.08 572.82 o 3 5 0 1573.07 1612.43 67.15 o 7 5 0 4365.45 4501.00 83.56 o 9 5 0 4802.71 4665.04 88.50 o 11 5 0 7416.91 7822.33 148.13 o 13 5 0 137.68 157.67 28.94 o 15 5 0 3177.87 3289.70 96.66 o 17 5 0 959.12 1017.38 45.50 o 19 5 0 144.87 59.05 23.17 o 0 6 0 3601.40 3347.90 132.69 o 2 6 0 433.86 476.39 44.05 o 4 6 0 296.23 270.56 32.47 o 6 6 0 1741.05 1707.20 54.20 o 8 6 0 709.01 718.98 38.38 o 10 6 0 408.64 517.60 37.55 o 12 6 0 665.03 783.36 49.24 o 14 6 0 67.45 46.79 31.79 o 16 6 0 175.07 264.73 37.27 o 18 6 0 310.14 95.76 42.08 o 1 7 0 11943.75 12595.27 255.09 o 3 7 0 1236.53 1369.96 72.34 o 5 7 0 5705.90 5785.88 132.23 o 7 7 0 318.34 295.73 38.24 o 9 7 0 1372.87 1494.86 55.18 o 11 7 0 745.20 810.22 43.61 o 13 7 0 387.87 328.50 42.11 o 15 7 0 1100.78 1089.04 82.50 o 17 7 0 138.69 67.92 26.11 o 0 8 0 6117.58 6092.63 196.84 o 2 8 0 691.57 766.88 62.15 o 4 8 0 8629.82 8433.15 216.63 o 6 8 0 8076.78 8478.14 162.31 o 8 8 0 1902.19 1596.22 58.00 o 10 8 0 7691.89 7518.07 171.07 o 12 8 0 375.71 510.70 42.31 o 14 8 0 979.27 952.34 55.33 o 16 8 0 266.42 160.41 45.81 o 1 9 0 10027.40 10256.12 218.48 o 3 9 0 572.77 413.92 50.71 o 5 9 0 7272.42 7460.08 195.26 o 7 9 0 2190.39 2470.84 106.36 o 9 9 0 992.14 1070.44 63.01 o 11 9 0 2963.24 3247.93 96.30 o 13 9 0 19.12 20.28 18.69 o 0 10 0 1078.92 1334.12 132.46 o 2 10 0 436.36 427.35 62.92 o 4 10 0 173.40 181.44 43.37 o 6 10 0 875.38 1066.35 63.96 o 8 10 0 143.24 142.25 34.66 o 10 10 0 164.87 169.71 42.57 o 12 10 0 431.38 495.16 133.22 o 1 11 0 619.31 526.78 73.35 o 3 11 0 119.53 85.01 44.90 o 5 11 0 536.62 347.69 52.58 o 7 11 0 13.44 -3.71 22.67 o 9 11 0 465.16 403.60 48.15 o 0 12 0 2556.53 2868.84 216.33 o 2 12 0 224.86 207.29 62.21 o 4 12 0 1443.37 1531.60 105.46 o -21 1 1 93.29 30.35 18.30 o -19 1 1 49.43 48.14 11.17 o -17 1 1 1882.21 2069.76 50.60 o -15 1 1 729.79 790.42 23.80 o -13 1 1 2760.10 2722.14 45.38 o -11 1 1 8947.31 8960.15 95.18 o -9 1 1 504.12 456.85 13.30 o -7 1 1 30939.56 30855.10 373.20 o -5 1 1 2887.09 2548.13 31.27 o -3 1 1 27788.83 27542.13 321.03 o -1 1 1 39211.54 39099.42 425.18 o 1 1 1 402.16 550.12 20.96 o 3 1 1 45734.82 46209.11 690.83 o 5 1 1 9392.82 8943.75 129.05 o 7 1 1 11930.13 11549.99 215.24 o 9 1 1 11566.94 10903.67 250.51 o 11 1 1 118.90 120.46 12.63 o 13 1 1 5483.69 5700.32 87.48 o 15 1 1 933.47 969.50 28.40 o 17 1 1 265.98 372.03 22.92 o 19 1 1 385.01 -5.35 8.07 o -20 2 1 36.81 24.80 11.76 o -18 2 1 1394.47 1521.77 40.34 o -16 2 1 2902.64 3027.03 63.11 o -14 2 1 434.72 466.14 19.13 o -12 2 1 19299.75 19919.21 224.82 o -10 2 1 3423.37 3320.94 55.17 o -8 2 1 29492.27 29792.71 344.80 o -6 2 1 49900.26 48695.21 609.36 o -4 2 1 1386.16 1362.19 31.35 o -2 2 1 130238.83 133861.31 2376.95 o 0 2 1 24372.63 24039.47 375.18 o 2 2 1 46619.87 45710.22 699.08 o 4 2 1 70811.95 70395.94 1047.53 o 6 2 1 1.63 15.52 11.47 o 8 2 1 39961.85 39576.02 626.51 o 10 2 1 7966.85 7888.75 108.74 o 12 2 1 4914.51 4926.75 57.65 o 14 2 1 5988.74 6118.15 91.99 o 16 2 1 89.35 80.26 16.05 o 18 2 1 1814.19 1872.85 49.96 o -21 3 1 50.02 17.50 12.75 o -19 3 1 215.29 222.74 24.43 o -17 3 1 2236.03 2400.56 50.61 o -15 3 1 792.47 793.16 27.44 o -13 3 1 10625.93 11227.12 165.10 o -11 3 1 5785.28 5707.53 85.06 o -9 3 1 1473.66 1554.63 34.35 o -7 3 1 43442.33 44707.21 569.50 o -5 3 1 17295.25 18183.26 228.59 o -3 3 1 31923.92 31833.96 422.17 o -1 3 1 56010.40 56247.01 924.46 o 1 3 1 2917.69 3293.63 78.31 o 3 3 1 73490.47 76367.68 1343.17 o 5 3 1 11645.95 11697.21 145.98 o 7 3 1 5978.97 5645.54 100.29 o 9 3 1 20202.77 20106.54 317.04 o 11 3 1 4705.94 4867.63 92.07 o 13 3 1 3768.82 3854.73 65.80 o 15 3 1 2084.40 2038.73 72.71 o 17 3 1 174.77 159.42 21.61 o 19 3 1 170.17 119.76 61.27 o -20 4 1 96.68 19.14 11.97 o -18 4 1 4.47 23.55 12.32 o -16 4 1 146.67 180.80 20.27 o -14 4 1 1479.53 1428.62 39.85 o -12 4 1 52.85 86.37 18.51 o -10 4 1 94.74 107.02 16.57 o -8 4 1 1016.28 987.67 35.22 o -6 4 1 2099.69 3114.46 60.41 o -4 4 1 1794.06 2059.20 53.90 o -2 4 1 708.25 546.00 38.02 o 0 4 1 899.72 901.56 42.90 o 2 4 1 3229.14 4738.90 87.81 o 4 4 1 259.82 114.23 19.45 o 6 4 1 903.22 956.36 32.07 o 8 4 1 428.12 536.77 31.61 o 10 4 1 763.91 795.41 42.85 o 12 4 1 806.78 884.93 51.25 o 14 4 1 4.64 43.92 17.35 o 16 4 1 349.93 307.72 30.66 o 18 4 1 61.60 43.22 35.60 o -19 5 1 1.72 2.38 9.86 o -17 5 1 360.81 307.06 34.77 o -15 5 1 2118.66 1946.89 53.01 o -13 5 1 56.80 47.85 14.84 o -11 5 1 4790.44 4787.86 86.98 o -9 5 1 127.16 158.18 23.17 o -7 5 1 6595.24 6357.86 100.82 o -5 5 1 1279.05 1104.76 37.52 o -3 5 1 7360.04 7649.98 142.67 o -1 5 1 14322.24 14752.05 249.65 o 1 5 1 56.12 53.15 18.29 o 3 5 1 8699.59 8179.57 152.11 o 5 5 1 2746.29 2815.45 69.17 o 7 5 1 5870.67 5788.51 103.51 o 9 5 1 2896.91 2945.70 74.25 o 11 5 1 2672.22 2555.01 63.20 o 13 5 1 2022.81 1978.88 62.95 o 15 5 1 94.29 93.02 24.28 o 17 5 1 413.01 369.18 58.68 o -18 6 1 767.49 772.91 51.49 o -16 6 1 1910.13 2007.22 71.26 o -14 6 1 416.31 440.86 29.85 o -12 6 1 7073.06 7150.48 128.44 o -10 6 1 1839.73 1724.39 53.87 o -8 6 1 9833.07 9988.41 165.37 o -6 6 1 19824.80 19433.96 301.50 o -4 6 1 1540.02 1725.71 61.27 o -2 6 1 35169.64 35151.50 624.48 o 0 6 1 10356.17 10369.07 187.84 o 2 6 1 14932.20 14413.86 249.10 o 4 6 1 25292.18 25002.54 442.31 o 6 6 1 136.05 99.52 20.91 o 8 6 1 13797.09 13570.54 236.77 o 10 6 1 3688.49 3899.12 104.02 o 12 6 1 2471.15 2462.87 75.86 o 14 6 1 3698.82 3724.55 107.64 o 16 6 1 0.96 -3.61 13.41 o -17 7 1 868.44 1035.02 105.31 o -15 7 1 1.25 5.33 12.92 o -13 7 1 3556.06 3833.60 95.26 o -11 7 1 3503.16 3601.64 95.23 o -9 7 1 1306.77 1570.21 65.27 o -7 7 1 12854.11 13095.54 225.11 o -5 7 1 2932.05 2806.82 75.52 o -3 7 1 9056.09 9223.97 202.48 o -1 7 1 15719.08 15569.80 302.87 o 1 7 1 382.06 368.56 42.19 o 3 7 1 17249.64 17108.03 334.20 o 5 7 1 6201.52 6518.36 137.20 o 7 7 1 2944.07 2667.29 96.74 o 9 7 1 8936.94 9175.48 176.02 o 11 7 1 486.32 599.81 47.98 o 13 7 1 1773.89 1948.98 84.21 o 15 7 1 1050.43 1161.95 69.05 o -16 8 1 20.62 12.98 17.36 o -14 8 1 552.65 677.15 65.57 o -12 8 1 243.92 301.65 34.85 o -10 8 1 180.89 171.99 27.92 o -8 8 1 1055.74 1277.04 74.47 o -6 8 1 508.28 534.01 45.14 o -4 8 1 227.28 222.16 42.33 o -2 8 1 1905.69 1973.50 89.83 o 0 8 1 561.59 601.58 58.89 o 2 8 1 378.55 348.34 44.67 o 4 8 1 1459.97 1442.29 80.70 o 6 8 1 490.43 508.19 51.94 o 8 8 1 180.22 178.01 34.11 o 10 8 1 1096.14 1312.08 63.53 o 12 8 1 181.62 142.19 32.25 o 14 8 1 259.47 173.69 74.79 o -15 9 1 189.36 183.48 39.78 o -13 9 1 155.85 35.29 19.03 o -11 9 1 921.62 925.72 62.63 o -9 9 1 41.38 36.24 22.75 o -7 9 1 1415.67 1393.36 64.25 o -5 9 1 1344.16 1311.20 76.54 o -3 9 1 916.17 1072.43 78.35 o -1 9 1 2367.03 2574.80 111.46 o 1 9 1 418.70 355.49 49.62 o 3 9 1 2574.57 2705.01 112.19 o 5 9 1 82.36 115.10 39.92 o 7 9 1 1229.73 1203.60 62.56 o 9 9 1 775.64 812.89 59.20 o 11 9 1 162.56 112.96 32.31 o 13 9 1 529.27 397.46 106.20 o -12 10 1 1574.93 1680.90 110.47 o -10 10 1 607.48 452.76 102.96 o -8 10 1 1869.40 2047.65 80.91 o -6 10 1 4159.84 4335.47 142.35 o -4 10 1 132.03 108.91 37.51 o -2 10 1 5638.32 6026.39 169.01 o 0 10 1 1482.02 1560.95 81.09 o 2 10 1 3113.26 3230.65 133.85 o 4 10 1 4865.63 5142.68 157.25 o 6 10 1 109.68 68.78 31.77 o 8 10 1 3090.40 2936.86 116.03 o 10 10 1 679.10 800.60 122.15 o -9 11 1 264.20 171.27 50.28 o -7 11 1 1772.01 1956.46 94.15 o -5 11 1 90.69 59.15 40.17 o -3 11 1 2063.46 2167.97 105.19 o -1 11 1 3068.52 3250.08 132.02 o 1 11 1 16.68 43.18 38.77 o 3 11 1 2069.44 2153.52 120.12 o 5 11 1 1121.07 1303.31 82.97 o 7 11 1 552.12 379.86 65.42 o -4 12 1 4.72 49.51 39.32 o -2 12 1 466.22 466.95 68.43 o 0 12 1 70.21 80.40 48.27 o 2 12 1 384.83 300.42 70.56 o -22 0 2 12.03 -0.75 26.80 o -20 0 2 2065.84 2059.89 58.07 o -18 0 2 2541.43 2777.62 51.90 o -16 0 2 375.19 358.37 16.75 o -14 0 2 9300.25 9537.60 146.10 o -12 0 2 343.81 197.61 13.35 o -10 0 2 16841.36 17303.80 275.11 o -8 0 2 42175.71 41708.02 1373.72 o -6 0 2 438.39 404.66 40.63 o -4 0 2 267839.34 285006.38 9864.89 o 0 0 2 50427.21 54462.15 1537.48 o 2 0 2 75519.83 68901.55 2280.92 o 4 0 2 9130.48 10266.17 343.02 o 6 0 2 23219.93 21533.34 385.49 o 8 0 2 21366.80 20784.01 1220.52 o 10 0 2 3108.09 3254.48 78.36 o 12 0 2 16128.18 15897.99 594.41 o 14 0 2 1944.13 1713.52 51.24 o 16 0 2 2309.94 2374.59 120.57 o -23 1 2 37.21 -2.88 13.36 o -21 1 2 30.04 14.42 25.63 o -19 1 2 340.78 412.96 18.34 o -17 1 2 255.78 307.27 19.97 o -15 1 2 1527.39 1745.11 34.64 o -13 1 2 8113.75 8791.10 107.20 o -11 1 2 309.45 402.83 11.66 o -9 1 2 23471.02 23597.39 322.15 o -7 1 2 6177.54 6077.58 76.32 o -5 1 2 7018.93 6159.27 70.84 o -3 1 2 5167.46 3294.48 35.99 o -1 1 2 1167.99 1172.60 22.49 o 1 1 2 47066.68 47022.00 717.91 o 3 1 2 19598.95 18161.82 279.33 o 5 1 2 15824.71 16626.92 388.73 o 7 1 2 22505.44 22155.40 799.43 o 9 1 2 586.90 527.80 24.83 o 11 1 2 4804.46 4858.04 128.78 o 13 1 2 1354.44 1461.80 49.92 o 15 1 2 296.49 305.60 29.06 o 17 1 2 770.05 955.19 53.38 o 19 1 2 128.72 51.91 25.42 o -22 2 2 9.97 4.30 16.07 o -20 2 2 24.84 23.86 10.81 o -18 2 2 19.64 19.75 10.01 o -16 2 2 20.43 20.57 6.55 o -14 2 2 194.30 279.72 26.45 o -12 2 2 37.25 43.83 7.63 o -10 2 2 483.59 528.81 22.92 o -8 2 2 0.82 56.23 9.92 o -6 2 2 96.56 113.24 10.68 o -4 2 2 567.16 552.06 19.24 o -2 2 2 14.38 13.02 10.63 o 0 2 2 196.68 204.80 18.39 o 2 2 2 166.18 150.61 18.22 o 4 2 2 657.29 659.19 52.33 o 6 2 2 178.36 220.43 15.92 o 8 2 2 442.46 484.37 26.33 o 10 2 2 65.07 75.00 12.17 o 12 2 2 1.65 41.00 16.72 o 14 2 2 193.75 179.29 18.26 o 16 2 2 1.94 20.45 16.34 o 18 2 2 12.77 17.09 27.12 o -21 3 2 0.07 18.84 19.26 o -19 3 2 201.81 167.32 46.42 o -17 3 2 310.48 320.96 17.28 o -15 3 2 628.96 574.94 21.14 o -13 3 2 5064.06 5081.93 75.01 o -11 3 2 5.40 16.37 6.80 o -9 3 2 10761.04 10763.44 133.38 o -7 3 2 6361.00 6222.34 77.47 o -5 3 2 4327.55 4113.37 62.83 o -3 3 2 18735.92 18425.55 232.17 o -1 3 2 34.46 62.75 13.24 o 1 3 2 23335.62 23194.27 326.19 o 3 3 2 10306.75 10341.63 162.71 o 5 3 2 6742.72 6517.68 100.15 o 7 3 2 13489.23 13156.91 189.46 o 9 3 2 4.48 6.86 10.82 o 11 3 2 3090.50 2982.32 83.58 o 13 3 2 787.60 789.00 37.89 o 15 3 2 417.87 472.61 38.57 o 17 3 2 719.15 570.60 71.12 o -20 4 2 283.52 62.81 45.93 o -18 4 2 1470.55 1484.22 48.71 o -16 4 2 17.58 12.28 8.26 o -14 4 2 7015.41 7175.41 128.58 o -12 4 2 3216.50 3195.77 51.70 o -10 4 2 8094.07 8193.65 104.08 o -8 4 2 25071.96 25006.77 350.39 o -6 4 2 0.09 18.45 9.87 o -4 4 2 43855.88 43180.30 632.39 o -2 4 2 21104.88 20616.49 319.02 o 0 4 2 16033.14 15634.07 245.06 o 2 4 2 48667.31 46902.22 794.14 o 4 4 2 746.30 717.71 39.24 o 6 4 2 26733.94 26417.15 444.90 o 8 4 2 11713.56 11067.68 432.42 o 10 4 2 3031.85 2971.32 73.05 o 12 4 2 7499.69 7570.51 169.32 o 14 4 2 188.93 148.14 16.06 o 16 4 2 1281.90 1359.88 69.86 o 18 4 2 720.61 734.92 118.84 o -21 5 2 71.33 20.47 16.13 o -19 5 2 1136.42 1144.03 63.71 o -17 5 2 31.33 41.79 16.26 o -15 5 2 2000.55 2227.81 67.28 o -13 5 2 2628.15 2816.08 60.24 o -11 5 2 237.51 312.56 21.95 o -9 5 2 13708.26 14220.04 209.93 o -7 5 2 5515.73 5442.40 94.16 o 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