#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013156.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_2013156_Fobs loop_ _publ_author_name 'Janczak, Jan' 'Kubiak, Ryszard' _publ_section_title ; Bis{[phthalocyaninato(2--)]arsenic(III)} tetradecaiodotetraarsenic(III) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m70 _journal_page_last m72 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.320 _cell_angle_beta 71.630 _cell_angle_gamma 83.050 _cell_length_a 12.0810 _cell_length_b 12.6000 _cell_length_c 13.9500 _exptl_crystal_F_000 1468.00 _reflns_d_resolution_high 0.7899 _[local]_cod_data_source_file gd1232Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' as in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 531.15 _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 4 0 0 784.25 787.53 23.93 o 5 0 0 3818.18 3933.91 61.37 o 6 0 0 3276.19 3287.76 42.99 o 7 0 0 4312.79 4485.53 53.07 o 8 0 0 2084.74 1955.74 36.95 o 9 0 0 751.81 724.12 38.91 o 10 0 0 445.38 441.60 49.12 o 11 0 0 17401.83 18331.25 86.18 o 12 0 0 891.59 904.08 47.62 o 13 0 0 41.14 17.75 54.94 o 14 0 0 170.63 72.38 71.81 o -14 1 0 106.53 46.28 60.91 o -13 1 0 628.95 509.24 89.56 o -12 1 0 1227.34 1171.63 77.76 o -11 1 0 5396.87 5171.54 99.98 o -10 1 0 4166.69 4456.16 322.87 o -9 1 0 29770.41 30772.26 109.95 o -8 1 0 25273.36 25744.09 108.08 o -7 1 0 5.83 9.44 19.56 o -6 1 0 13485.68 13913.48 72.05 o -5 1 0 18326.34 19362.29 80.00 o -4 1 0 7034.29 6994.64 44.48 o -3 1 0 215.41 177.97 28.31 o 3 1 0 27900.48 26962.73 135.67 o 4 1 0 10146.96 10332.27 54.35 o 5 1 0 1879.29 2024.54 71.68 o 6 1 0 3103.98 3093.46 69.66 o 7 1 0 9789.88 9385.21 234.98 o 8 1 0 3465.53 3319.32 54.38 o 9 1 0 5316.06 4976.64 77.79 o 10 1 0 23.35 14.15 72.35 o 11 1 0 2828.24 2733.41 91.31 o 12 1 0 4875.97 5017.12 375.30 o 13 1 0 78.06 78.03 67.07 o 14 1 0 82.47 48.47 118.92 o -14 2 0 1780.91 1817.83 141.13 o -13 2 0 344.00 477.82 97.37 o -12 2 0 429.43 370.86 95.90 o -11 2 0 284.04 307.77 124.81 o -10 2 0 323.44 258.50 45.82 o -9 2 0 6087.70 6540.13 413.95 o -8 2 0 6379.17 6383.80 93.73 o -7 2 0 11120.72 11296.56 110.85 o -6 2 0 1347.93 1310.63 19.56 o -5 2 0 11962.76 11744.68 74.84 o -4 2 0 8202.48 8101.90 70.96 o -3 2 0 6845.85 6659.11 54.24 o -2 2 0 96399.21 94904.20 116.09 o -1 2 0 3500.62 3302.62 48.96 o 0 2 0 899.47 954.53 29.55 o 1 2 0 253.85 237.13 20.35 o 2 2 0 799.77 755.02 34.02 o 3 2 0 131442.14 123869.63 92.95 o 4 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0 2154.64 2044.26 92.90 o 11 3 0 358.18 280.16 70.90 o 12 3 0 4810.88 4698.16 91.46 o 13 3 0 687.75 580.71 96.02 o 14 3 0 2432.96 2260.45 54.32 o -13 4 0 28.50 21.09 34.64 o -12 4 0 1740.80 1874.67 71.08 o -11 4 0 2579.17 2646.72 61.79 o -10 4 0 2687.95 2768.91 68.02 o -9 4 0 806.27 730.90 59.64 o -8 4 0 3073.16 2938.15 61.08 o -7 4 0 9930.12 10032.85 105.23 o -6 4 0 1908.98 1823.79 31.82 o -5 4 0 41672.62 39534.04 86.08 o -4 4 0 24593.83 23270.79 83.00 o -3 4 0 14.20 42.19 20.45 o -2 4 0 22335.38 22002.20 66.64 o -1 4 0 75818.44 76340.05 89.67 o 0 4 0 54612.61 53878.29 132.69 o 1 4 0 118794.75 115428.89 101.16 o 2 4 0 19577.69 19175.62 83.60 o 3 4 0 6101.98 5783.16 141.75 o 4 4 0 11310.73 11648.73 94.24 o 5 4 0 7684.74 7583.53 58.01 o 6 4 0 67991.90 70387.50 87.04 o 7 4 0 1014.54 1024.95 33.72 o 8 4 0 2961.64 2850.27 49.82 o 9 4 0 70.00 113.15 36.66 o 10 4 0 1413.74 1293.81 65.45 o 11 4 0 550.62 502.00 67.20 o 12 4 0 1942.45 1655.52 132.51 o 13 4 0 1861.79 1791.97 139.84 o 14 4 0 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114.37 o -8 6 0 1199.00 1201.26 90.10 o -7 6 0 10985.86 11237.16 113.78 o -6 6 0 7091.55 7125.97 255.04 o -5 6 0 100.17 66.09 27.80 o -4 6 0 3958.85 4117.40 134.15 o -3 6 0 556.83 494.52 46.23 o -2 6 0 14.78 42.90 19.73 o -1 6 0 6219.28 5649.84 329.45 o 0 6 0 8431.18 8128.85 75.16 o 1 6 0 13634.04 13408.73 92.71 o 2 6 0 2370.70 2559.16 54.99 o 3 6 0 10973.08 11454.53 101.62 o 4 6 0 91308.66 96401.66 81.88 o 5 6 0 1904.06 1719.25 78.64 o 6 6 0 3981.54 3742.18 82.69 o 7 6 0 10.72 28.04 19.77 o 8 6 0 273.83 318.74 42.47 o 9 6 0 441.10 358.71 45.37 o 10 6 0 0.14 56.41 67.73 o 11 6 0 150.45 159.66 62.27 o 12 6 0 452.28 363.44 85.79 o 13 6 0 3210.19 3293.25 100.33 o -12 7 0 11.36 48.00 61.71 o -11 7 0 1170.59 1302.77 117.31 o -10 7 0 997.62 1000.72 116.22 o -9 7 0 1984.06 2056.96 119.76 o -8 7 0 668.05 763.13 87.62 o -7 7 0 1.05 12.51 69.71 o -6 7 0 23.25 59.65 39.92 o -5 7 0 8720.94 8578.42 67.26 o -4 7 0 38971.77 38479.41 77.49 o -3 7 0 0.26 17.76 24.07 o -2 7 0 473.42 451.13 44.38 o -1 7 0 1243.85 1186.81 71.56 o 0 7 0 20432.76 19205.82 137.24 o 1 7 0 116.96 149.35 29.63 o 2 7 0 956.68 887.89 63.03 o 3 7 0 17923.84 17691.94 188.23 o 4 7 0 16.50 28.86 22.87 o 5 7 0 123.16 85.14 29.04 o 6 7 0 3816.01 3731.42 44.00 o 7 7 0 20040.37 20352.56 86.86 o 8 7 0 517.31 417.41 47.48 o 9 7 0 21.46 22.10 68.00 o 10 7 0 876.30 894.49 64.74 o 11 7 0 1944.23 1851.30 334.36 o 12 7 0 901.29 865.45 85.52 o 13 7 0 1488.90 1267.10 139.73 o -11 8 0 195.17 182.29 82.40 o -10 8 0 477.65 518.38 96.85 o -9 8 0 1955.03 2045.90 130.37 o -8 8 0 2248.39 2491.17 124.93 o -7 8 0 1743.97 1791.70 108.88 o -6 8 0 6239.50 6405.78 151.49 o -5 8 0 3563.11 3381.02 86.97 o -4 8 0 6372.39 6696.33 130.09 o -3 8 0 9561.10 10042.09 420.05 o -2 8 0 368.38 305.75 45.74 o -1 8 0 9716.94 9426.88 111.79 o 0 8 0 165.04 163.49 22.65 o 1 8 0 5049.76 4432.44 292.79 o 2 8 0 5589.94 5047.55 345.06 o 3 8 0 9108.10 9607.69 280.11 o 4 8 0 598.97 554.20 26.37 o 5 8 0 1845.12 1737.62 56.13 o 6 8 0 11403.97 11578.23 80.12 o 7 8 0 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345.61 61.75 o 0 -15 1 24.36 16.66 33.23 o 1 -15 1 25.70 31.75 41.79 o 2 -15 1 1590.51 1694.58 65.28 o 3 -15 1 784.60 1125.14 167.04 o -7 -14 1 762.32 662.82 129.11 o -6 -14 1 1615.62 1680.88 91.05 o -5 -14 1 891.16 792.54 74.32 o -4 -14 1 422.19 420.70 53.02 o -3 -14 1 15.39 19.35 23.51 o -2 -14 1 1.58 70.46 43.78 o -1 -14 1 517.04 555.66 52.38 o 0 -14 1 176.68 165.49 35.98 o 1 -14 1 421.94 410.21 49.73 o 2 -14 1 464.15 414.76 50.21 o 3 -14 1 430.17 513.99 55.49 o 4 -14 1 217.30 153.79 60.91 o 5 -14 1 130.89 138.18 61.41 o -8 -13 1 1.65 25.16 61.25 o -7 -13 1 419.99 393.09 64.47 o -6 -13 1 5.01 18.09 41.63 o -5 -13 1 3117.36 3003.64 120.04 o -4 -13 1 4223.65 4605.94 167.77 o -3 -13 1 1.83 51.48 43.45 o -2 -13 1 112.19 27.09 43.84 o -1 -13 1 75.67 61.41 35.82 o 0 -13 1 604.36 712.25 67.94 o 1 -13 1 1325.22 1417.10 87.43 o 2 -13 1 4874.87 4992.06 86.03 o 3 -13 1 9.48 74.85 33.80 o 4 -13 1 27.65 27.67 43.73 o 5 -13 1 122.59 107.78 41.49 o 6 -13 1 62.61 106.93 86.06 o 7 -13 1 273.95 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