#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:40:40 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180798 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012943.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_2012943_Fobs loop_ _publ_author_name 'Aritome, Isao' 'Shimakoshi, Hisashi' 'Hisaeda, Yoshio' _publ_section_title ; 3,6,13,16-Tetrabromo-2,7,12,17-tetrapropylporphycene ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o563 _journal_page_last o564 _journal_volume 58 _journal_year 2002 _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 106.101 _cell_angle_gamma 90.000 _cell_length_a 13.6720 _cell_length_b 8.0201 _cell_length_c 14.4687 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file ob1071Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21c2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 278.80 _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 3357.36 3187.87 104.61 o 2 0 0 4109.59 4395.24 115.70 o 3 0 0 2271.22 2229.00 71.03 o 4 0 0 49540.66 53213.98 1264.27 o 5 0 0 6180.26 6201.61 150.39 o 6 0 0 6985.98 7291.94 176.88 o 7 0 0 63.83 56.35 7.44 o 8 0 0 558.52 647.47 22.93 o 9 0 0 872.77 944.16 30.41 o 10 0 0 45.99 31.20 10.11 o 11 0 0 3816.80 3803.93 98.19 o 12 0 0 83.18 144.12 16.91 o 13 0 0 378.18 402.38 27.59 o 14 0 0 3315.27 3717.98 123.02 o 15 0 0 7214.33 8000.80 247.79 o 16 0 0 758.58 814.29 63.05 o 1 1 0 776.93 740.86 33.45 o 2 1 0 6503.37 6433.36 133.67 o 3 1 0 5842.64 5887.50 122.93 o 4 1 0 8747.34 8706.51 161.88 o 5 1 0 2155.02 2120.40 38.14 o 6 1 0 7094.85 7307.75 125.38 o 7 1 0 19516.29 19963.11 337.99 o 8 1 0 14590.17 15367.14 261.25 o 9 1 0 1346.07 1380.60 28.50 o 10 1 0 9607.15 9928.63 171.13 o 11 1 0 10892.09 11143.85 211.05 o 12 1 0 3660.18 3667.21 74.88 o 13 1 0 59.91 53.42 11.15 o 14 1 0 1493.68 1506.35 42.90 o 15 1 0 589.81 644.30 31.36 o 16 1 0 35.27 18.52 18.19 o 0 2 0 96.58 147.65 11.43 o 1 2 0 31695.55 30507.82 723.93 o 2 2 0 355.45 311.03 10.78 o 3 2 0 13012.17 13178.48 386.08 o 4 2 0 5913.59 5454.49 133.03 o 5 2 0 2751.88 2636.01 58.23 o 6 2 0 4630.55 4685.57 100.72 o 7 2 0 251.05 250.64 18.18 o 8 2 0 2889.88 2996.34 60.46 o 9 2 0 1129.96 952.31 50.96 o 10 2 0 3731.85 3770.41 75.90 o 11 2 0 149.12 162.20 11.82 o 12 2 0 2.55 -8.42 9.36 o 13 2 0 1386.92 1501.49 37.59 o 14 2 0 1845.30 1804.00 43.88 o 15 2 0 526.18 553.51 29.56 o 16 2 0 1.35 -17.55 17.55 o 1 3 0 4073.79 3649.58 90.01 o 2 3 0 13037.09 12341.39 295.38 o 3 3 0 4313.17 4241.06 104.11 o 4 3 0 932.40 873.58 42.43 o 5 3 0 6015.16 5797.13 174.81 o 6 3 0 3874.31 3897.79 120.77 o 7 3 0 449.88 430.79 18.71 o 8 3 0 4.16 7.98 16.01 o 9 3 0 429.24 453.23 18.06 o 10 3 0 673.35 636.96 22.71 o 11 3 0 17.20 24.93 11.12 o 12 3 0 341.60 325.40 16.41 o 13 3 0 2221.96 2233.90 51.16 o 14 3 0 284.15 327.25 25.21 o 15 3 0 283.89 301.61 21.43 o 0 4 0 8522.74 8420.38 353.15 o 1 4 0 823.85 837.27 26.03 o 2 4 0 4291.86 3911.89 97.60 o 3 4 0 3846.13 3706.58 92.82 o 4 4 0 85.99 96.21 15.92 o 5 4 0 5945.53 5901.02 179.41 o 6 4 0 6186.67 6310.22 191.94 o 7 4 0 340.42 276.47 38.30 o 8 4 0 3698.70 3537.47 113.59 o 9 4 0 6972.59 6831.36 209.44 o 10 4 0 742.71 657.00 34.33 o 11 4 0 60.20 92.22 19.21 o 12 4 0 2082.71 2041.34 61.34 o 13 4 0 1396.02 1416.52 71.58 o 14 4 0 4.89 16.74 16.99 o 15 4 0 954.69 1092.36 63.99 o 1 5 0 2563.13 2302.83 61.29 o 2 5 0 2942.78 2671.28 69.97 o 3 5 0 230.20 218.10 13.14 o 4 5 0 1247.93 1116.11 34.14 o 5 5 0 4143.47 4020.02 189.28 o 6 5 0 143.59 155.73 36.93 o 7 5 0 1102.06 984.79 42.33 o 8 5 0 4659.14 4539.55 143.95 o 9 5 0 342.15 362.04 29.28 o 10 5 0 1603.70 1503.24 61.64 o 11 5 0 1401.99 1500.33 61.44 o 12 5 0 9.98 11.82 15.63 o 13 5 0 276.65 274.23 23.25 o 14 5 0 758.21 890.22 38.66 o 0 6 0 783.79 769.09 48.54 o 1 6 0 1017.15 981.13 38.32 o 2 6 0 0.36 -11.51 11.51 o 3 6 0 1290.87 1176.92 37.29 o 4 6 0 820.32 817.57 38.63 o 5 6 0 53.20 81.55 17.40 o 6 6 0 0.55 15.50 29.81 o 7 6 0 198.78 163.60 21.53 o 8 6 0 9.03 7.77 17.61 o 9 6 0 3.13 -16.58 17.72 o 10 6 0 16.92 19.38 21.59 o 11 6 0 1152.59 1213.53 55.62 o 12 6 0 342.30 310.07 31.01 o 13 6 0 116.00 90.78 20.50 o 1 7 0 512.92 532.06 24.42 o 2 7 0 2436.27 2312.20 64.90 o 3 7 0 656.88 603.44 33.17 o 4 7 0 0.00 -2.36 16.76 o 5 7 0 936.97 945.09 57.33 o 6 7 0 368.52 407.35 62.13 o 7 7 0 800.68 845.46 43.14 o 8 7 0 0.85 -15.82 19.71 o 9 7 0 8.67 32.75 22.01 o 10 7 0 236.15 269.08 44.01 o 11 7 0 63.89 42.66 24.37 o 0 8 0 122.62 120.68 20.59 o 1 8 0 72.22 58.23 13.30 o 2 8 0 889.14 909.49 44.70 o 3 8 0 1052.10 986.16 47.30 o 4 8 0 26.53 42.24 21.01 o 5 8 0 3598.39 3611.15 121.39 o 6 8 0 2694.90 2893.14 101.93 o 7 8 0 218.31 232.63 28.64 o 8 8 0 977.95 1097.13 54.22 o 9 8 0 1411.50 1575.05 111.50 o 1 9 0 1706.74 1836.81 118.20 o 2 9 0 3283.21 3526.27 98.14 o 3 9 0 1175.67 1228.39 56.91 o 4 9 0 87.12 83.00 25.63 o 5 9 0 703.55 854.65 46.88 o 6 9 0 563.31 604.73 40.89 o 7 9 0 1.43 -23.53 23.53 o 0 10 0 224.50 222.74 41.07 o 1 10 0 22.98 56.79 23.36 o -16 1 1 722.94 876.73 46.98 o -15 1 1 1505.09 1514.27 51.57 o -14 1 1 97.80 110.34 14.61 o -13 1 1 1407.48 1414.91 35.23 o -12 1 1 28.27 15.69 9.19 o -11 1 1 33.42 34.77 9.07 o -10 1 1 1715.13 1700.83 34.04 o -9 1 1 478.47 584.50 15.65 o -8 1 1 224.77 169.86 9.64 o -7 1 1 3783.31 3808.82 67.19 o -6 1 1 553.93 547.77 12.79 o -5 1 1 4304.55 4574.60 86.42 o -4 1 1 9643.44 9837.94 182.54 o -3 1 1 4061.91 3870.34 66.12 o -2 1 1 1531.83 1528.72 26.39 o -1 1 1 4210.28 4468.29 131.05 o 0 1 1 25956.76 28898.90 839.31 o 1 1 1 862.06 795.47 20.87 o 2 1 1 3015.75 3072.26 57.84 o 3 1 1 9146.46 8902.96 165.05 o 4 1 1 56.19 56.82 3.61 o 5 1 1 1428.40 1461.87 27.34 o 6 1 1 2187.05 2376.98 43.11 o 7 1 1 256.30 239.81 8.48 o 8 1 1 1343.95 1416.52 28.54 o 9 1 1 645.24 559.94 24.99 o 10 1 1 4208.03 4028.24 72.71 o 11 1 1 3268.88 3102.00 64.19 o 12 1 1 156.02 170.21 12.53 o 13 1 1 46.54 38.56 10.99 o 14 1 1 1797.85 2070.12 54.26 o 15 1 1 1482.03 1556.02 46.05 o 16 1 1 8.91 -28.58 28.93 o -16 2 1 116.08 164.29 41.77 o -15 2 1 2633.60 2840.61 81.75 o -14 2 1 1905.87 2119.86 55.09 o -13 2 1 13.46 19.73 10.74 o -12 2 1 2896.31 3103.29 64.98 o -11 2 1 9070.70 9459.48 180.38 o -10 2 1 991.14 858.00 23.53 o -9 2 1 3772.62 3575.11 117.14 o -8 2 1 21191.82 22384.15 464.70 o -7 2 1 6028.42 6180.78 131.70 o -6 2 1 4330.45 4670.41 100.24 o -5 2 1 3320.88 3323.25 83.31 o -4 2 1 2183.41 2209.14 56.35 o -3 2 1 167.18 179.33 10.07 o -2 2 1 3829.86 3698.23 89.84 o -1 2 1 2159.86 2058.68 43.52 o 0 2 1 77732.15 77107.59 1787.07 o 1 2 1 901.71 910.31 20.37 o 2 2 1 654.53 615.51 20.43 o 3 2 1 7018.47 6395.80 158.56 o 4 2 1 26609.28 27127.65 647.36 o 5 2 1 4.27 6.22 5.10 o 6 2 1 7512.73 7315.51 154.75 o 7 2 1 9526.95 9283.87 159.39 o 8 2 1 3425.60 3406.28 61.50 o 9 2 1 383.52 306.88 14.64 o 10 2 1 6980.88 7023.38 135.47 o 11 2 1 2572.54 2566.33 54.92 o 12 2 1 374.38 364.05 22.89 o 13 2 1 965.05 1002.98 34.06 o 14 2 1 259.94 254.72 16.60 o 15 2 1 666.01 708.88 31.29 o -15 3 1 1819.58 1997.09 75.88 o -14 3 1 267.08 269.86 19.13 o -13 3 1 22.01 34.66 13.15 o -12 3 1 297.12 318.47 18.13 o -11 3 1 50.59 41.35 11.28 o -10 3 1 29.05 27.38 10.23 o -9 3 1 814.57 747.38 28.72 o -8 3 1 6203.30 6059.16 190.72 o -7 3 1 2275.22 2024.13 55.41 o -6 3 1 1051.87 951.66 30.08 o -5 3 1 6782.08 6704.44 200.90 o -4 3 1 13260.56 12992.16 382.32 o -3 3 1 11603.11 11815.24 282.94 o -2 3 1 469.40 365.35 18.39 o -1 3 1 19548.70 18531.55 441.87 o 0 3 1 10359.89 9727.79 285.94 o 1 3 1 10833.95 10373.36 304.58 o 2 3 1 6902.84 6272.24 151.97 o 3 3 1 13318.10 13177.00 375.93 o 4 3 1 2495.25 2378.67 75.59 o 5 3 1 170.94 190.65 14.07 o 6 3 1 979.27 1028.39 63.62 o 7 3 1 169.95 170.56 15.76 o 8 3 1 1919.29 1853.43 52.46 o 9 3 1 22.17 3.61 8.18 o 10 3 1 8785.21 8881.29 170.21 o 11 3 1 4281.18 4337.17 87.76 o 12 3 1 1433.06 1476.76 37.26 o 13 3 1 1277.25 1337.14 37.15 o 14 3 1 5126.15 5532.13 111.78 o 15 3 1 1383.64 1493.37 85.22 o -15 4 1 603.85 624.63 32.14 o -14 4 1 141.38 162.47 29.57 o -13 4 1 44.10 50.89 23.45 o -12 4 1 2447.99 2502.33 71.91 o -11 4 1 3674.91 3729.61 122.24 o -10 4 1 964.54 958.14 42.79 o -9 4 1 231.11 236.64 21.53 o -8 4 1 1430.18 1372.38 51.95 o -7 4 1 5759.78 5653.65 173.51 o -6 4 1 3606.78 3275.62 197.20 o -5 4 1 995.19 971.38 38.06 o -4 4 1 91.96 81.61 7.54 o -3 4 1 1990.76 1855.58 49.31 o -2 4 1 5679.06 5369.91 131.84 o -1 4 1 4847.02 4619.62 114.15 o 0 4 1 179.48 202.26 13.23 o 1 4 1 341.83 360.19 17.10 o 2 4 1 9525.92 9354.78 242.73 o 3 4 1 12947.72 12398.92 298.13 o 4 4 1 2476.47 2192.49 57.38 o 5 4 1 93.52 150.02 69.91 o 6 4 1 2428.42 2379.46 78.90 o 7 4 1 5528.02 5717.87 175.74 o 8 4 1 3110.90 2975.68 97.86 o 9 4 1 52.18 47.27 16.16 o 10 4 1 335.66 327.07 20.22 o 11 4 1 1831.70 1819.58 55.55 o 12 4 1 771.62 800.80 33.32 o 13 4 1 728.57 759.16 53.64 o 14 4 1 2.57 -19.34 20.00 o -14 5 1 2363.69 2572.72 77.05 o -13 5 1 4140.71 4316.06 117.05 o -12 5 1 74.66 83.03 22.62 o -11 5 1 190.19 166.66 23.42 o -10 5 1 3788.43 3868.88 126.83 o -9 5 1 4679.23 4743.15 150.68 o -8 5 1 495.03 451.94 27.79 o -7 5 1 17.05 26.05 15.17 o -6 5 1 2041.60 1976.86 111.20 o -5 5 1 1643.31 1527.40 43.17 o -4 5 1 902.98 804.36 27.02 o -3 5 1 68.63 61.79 14.06 o -2 5 1 57.39 69.84 9.54 o -1 5 1 650.57 605.92 22.66 o 0 5 1 2135.98 1917.90 63.86 o 1 5 1 1560.90 1524.22 43.22 o 2 5 1 8260.84 7799.68 190.77 o 3 5 1 1.23 -5.63 7.96 o 4 5 1 5758.43 5765.62 142.78 o 5 5 1 10774.00 10579.87 316.58 o 6 5 1 4712.85 4539.38 203.71 o 7 5 1 535.48 600.11 103.81 o 8 5 1 3521.02 3382.64 110.85 o 9 5 1 6405.52 6684.96 206.86 o 10 5 1 200.73 218.64 23.95 o 11 5 1 575.15 561.46 38.92 o 12 5 1 459.37 462.95 26.95 o 13 5 1 484.32 529.74 29.48 o -13 6 1 426.63 435.76 28.47 o -12 6 1 7.55 11.89 22.09 o -11 6 1 19.57 -0.01 20.51 o -10 6 1 73.55 66.69 22.73 o -9 6 1 1624.99 1595.36 63.02 o -8 6 1 805.19 833.61 41.99 o -7 6 1 1317.55 1210.93 50.80 o -6 6 1 6395.66 6439.84 199.03 o -5 6 1 9532.88 9880.76 297.84 o -4 6 1 200.36 209.82 23.81 o -3 6 1 8494.18 8181.29 200.77 o -2 6 1 11363.51 10767.41 261.94 o -1 6 1 2977.88 2773.76 74.01 o 0 6 1 1833.47 1774.33 50.87 o 1 6 1 7183.78 6591.60 370.57 o 2 6 1 1928.49 1926.30 54.39 o 3 6 1 377.22 373.99 18.69 o 4 6 1 111.59 119.11 27.57 o 5 6 1 429.44 441.23 27.61 o 6 6 1 1.04 28.09 28.01 o 7 6 1 27.83 35.09 17.81 o 8 6 1 882.61 881.66 62.00 o 9 6 1 1093.14 1041.77 47.85 o 10 6 1 584.73 550.85 35.09 o 11 6 1 50.10 61.03 22.26 o 12 6 1 3439.83 3891.81 107.57 o -11 7 1 369.43 405.75 34.41 o -10 7 1 3081.57 3205.73 111.45 o -9 7 1 999.45 1100.68 56.85 o -8 7 1 97.33 62.30 22.31 o -7 7 1 513.34 524.78 34.03 o -6 7 1 2078.32 2196.48 204.98 o -5 7 1 611.19 657.50 35.81 o -4 7 1 2.76 24.07 17.44 o -3 7 1 46.86 41.09 22.51 o -2 7 1 189.51 171.77 21.09 o -1 7 1 474.53 432.54 26.56 o 0 7 1 5.83 0.00 10.45 o 1 7 1 1942.41 1912.25 48.47 o 2 7 1 3027.27 3083.60 82.78 o 3 7 1 1999.34 1928.49 70.46 o 4 7 1 1226.74 1170.98 50.58 o 5 7 1 7823.13 7830.62 327.74 o 6 7 1 2040.24 2024.93 75.20 o 7 7 1 187.73 188.54 25.16 o 8 7 1 3606.83 3797.81 126.95 o 9 7 1 2562.24 2768.85 98.85 o 10 7 1 506.51 582.20 59.97 o 11 7 1 1021.25 1070.82 141.01 o -10 8 1 221.39 221.23 31.80 o -9 8 1 77.82 70.72 34.82 o -8 8 1 24.63 11.37 23.35 o -7 8 1 9.76 -12.45 21.06 o -6 8 1 1597.43 1657.27 67.72 o -5 8 1 974.78 1016.28 51.71 o -4 8 1 54.89 55.92 21.15 o -3 8 1 643.89 654.36 37.74 o -2 8 1 1864.13 1871.09 70.51 o -1 8 1 190.75 208.95 16.32 o 0 8 1 8.53 11.82 12.63 o 1 8 1 663.29 678.73 25.88 o 2 8 1 453.15 479.19 32.55 o 3 8 1 3.25 0.07 19.55 o 4 8 1 115.94 127.46 23.86 o 5 8 1 12.12 -1.03 21.28 o 6 8 1 63.06 37.64 22.59 o 7 8 1 191.02 207.65 28.15 o 8 8 1 78.36 103.88 26.23 o 9 8 1 286.74 319.42 33.40 o -7 9 1 4.79 23.92 25.29 o -6 9 1 130.72 144.02 28.32 o -5 9 1 33.86 27.85 24.08 o -4 9 1 482.47 529.68 37.87 o -3 9 1 286.71 312.59 31.14 o -2 9 1 38.14 33.73 17.00 o -1 9 1 40.62 74.49 23.38 o 0 9 1 225.05 243.12 22.74 o 1 9 1 193.55 223.15 22.37 o 2 9 1 22.28 21.45 18.05 o 3 9 1 240.82 268.52 24.03 o 4 9 1 1.34 11.78 22.87 o 5 9 1 148.38 133.42 36.54 o 6 9 1 50.70 29.32 39.18 o 0 10 1 341.39 380.30 43.22 o -16 0 2 1389.19 1735.52 100.69 o -15 0 2 712.09 832.50 62.87 o -14 0 2 185.89 196.94 28.40 o -13 0 2 128.18 150.77 19.96 o -12 0 2 433.78 444.20 45.07 o -11 0 2 2724.95 2816.66 74.91 o -10 0 2 1.84 -2.07 8.56 o -9 0 2 9926.14 10522.10 255.27 o -8 0 2 22910.19 24646.38 589.35 o -7 0 2 9495.68 9741.93 235.11 o -6 0 2 10017.69 11187.37 268.74 o -5 0 2 23899.36 24808.62 503.07 o -4 0 2 53798.50 57674.16 1370.35 o -3 0 2 855.87 920.93 29.52 o -2 0 2 2719.54 3016.59 89.41 o -1 0 2 12920.16 16919.36 349.65 o 0 0 2 1269.58 1535.78 37.65 o 1 0 2 3371.99 3814.95 113.13 o 2 0 2 9630.34 10402.64 248.55 o 3 0 2 397.74 380.38 12.30 o 4 0 2 2489.39 2591.17 64.68 o 5 0 2 2087.49 2083.17 53.40 o 6 0 2 61.89 65.09 12.90 o 7 0 2 12306.16 12355.02 297.87 o 8 0 2 2178.74 2272.31 60.63 o 9 0 2 3925.15 3944.43 100.35 o 10 0 2 16126.25 16546.84 399.42 o 11 0 2 9248.13 9629.31 236.37 o 12 0 2 279.87 347.71 32.05 o 13 0 2 6707.73 7351.63 227.13 o 14 0 2 6942.53 7523.78 332.84 o 15 0 2 662.71 737.35 58.92 o -16 1 2 3519.78 4049.28 136.05 o -15 1 2 3784.36 4138.83 137.08 o -14 1 2 123.98 121.12 17.15 o -13 1 2 2582.85 2747.59 65.96 o -12 1 2 6713.95 7074.25 136.68 o -11 1 2 8275.15 8743.73 166.55 o -10 1 2 87.45 73.99 7.51 o -9 1 2 1814.70 1772.75 34.51 o -8 1 2 6555.24 6934.92 119.85 o -7 1 2 2554.99 2640.81 47.52 o -6 1 2 405.59 494.27 11.35 o -5 1 2 52.33 47.40 5.05 o -4 1 2 461.65 456.80 9.82 o -3 1 2 1834.06 1868.58 40.30 o -2 1 2 79.53 86.63 4.66 o -1 1 2 10809.31 12611.27 299.73 o 0 1 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