#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181049 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/29/2212911.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_2212911_Fobs loop_ _publ_author_name 'He, Hong-Shan' _publ_section_title ; A second polymorph of (5,10,15,20-tetraphenylporphyrinato)copper(II) ; _journal_coeditor_code HG2183 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m976 _journal_page_last m977 _journal_volume 63 _journal_year 2007 _space_group_IT_number 87 _symmetry_space_group_name_Hall '-I 4' _symmetry_space_group_name_H-M 'I 4/m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.3747 _cell_length_b 13.3747 _cell_length_c 9.7348 _exptl_crystal_F_000 702.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file hg2183Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hs94 in I4/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.16 _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' '-y, x, -z' 'y, -x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, z' '-y, x, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' '-y+1/2, x+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 1 0 8847.39 7482.42 139.67 o 0 2 0 4073.90 3513.11 50.87 o 2 2 0 5622.21 5061.90 59.50 o -1 3 0 3666.98 4027.24 47.91 o 1 3 0 23379.80 23311.17 282.00 o 3 3 0 2922.83 3332.83 41.30 o -2 4 0 6324.20 6902.84 81.72 o 0 4 0 9696.64 10492.24 123.82 o 2 4 0 4590.37 4658.35 55.19 o 4 4 0 4.78 4.42 3.40 o -3 5 0 3908.51 3973.51 46.34 o -1 5 0 2831.43 2761.97 34.53 o 1 5 0 3596.23 3432.59 42.54 o 3 5 0 7855.36 8233.10 97.03 o 5 5 0 1267.99 1189.38 16.83 o -4 6 0 4655.03 4361.59 51.07 o -2 6 0 1881.43 2209.87 26.59 o 0 6 0 9572.30 9936.59 117.78 o 2 6 0 3067.13 2937.89 35.70 o 4 6 0 524.29 517.33 8.93 o 6 6 0 1606.57 1461.15 19.87 o -5 7 0 689.15 712.28 11.85 o -3 7 0 514.28 609.78 10.25 o -1 7 0 408.36 402.31 7.72 o 1 7 0 1502.01 1350.56 18.05 o 3 7 0 3.67 1.60 4.66 o 5 7 0 456.85 484.60 9.81 o 7 7 0 796.48 757.07 14.75 o -6 8 0 272.33 302.75 9.97 o -4 8 0 906.08 968.58 15.92 o -2 8 0 1430.51 1397.83 19.12 o 0 8 0 768.94 811.70 13.11 o 2 8 0 7.98 16.99 5.69 o 4 8 0 2753.11 2706.56 35.26 o 6 8 0 242.84 226.46 9.45 o 8 8 0 9.73 14.34 10.32 o -7 9 0 95.58 117.59 9.42 o -5 9 0 2295.87 2256.27 31.83 o -3 9 0 1568.82 1498.86 21.06 o -1 9 0 27.95 19.50 6.32 o 1 9 0 4272.19 3902.38 51.38 o 3 9 0 1682.54 1633.61 25.10 o 5 9 0 182.58 200.51 10.42 o 7 9 0 214.42 240.25 12.85 o 9 9 0 68.70 74.96 14.02 o -8 10 0 7.59 4.82 14.11 o -6 10 0 2851.55 2754.46 37.61 o -4 10 0 45.26 58.14 9.25 o -2 10 0 399.89 441.21 13.09 o 0 10 0 539.75 571.60 17.19 o 2 10 0 1776.30 1743.52 29.85 o 4 10 0 2.10 -15.15 10.10 o 6 10 0 5.39 -12.84 11.08 o 8 10 0 739.85 789.84 21.50 o 10 10 0 339.59 353.98 24.95 o -9 11 0 365.46 336.43 26.63 o -7 11 0 20.97 15.36 14.85 o -5 11 0 62.32 87.71 12.86 o -3 11 0 173.92 166.51 11.69 o -1 11 0 2.39 0.09 10.34 o 1 11 0 2.65 -18.40 12.64 o 3 11 0 175.97 171.06 11.91 o 5 11 0 1.89 8.08 11.95 o 7 11 0 755.91 777.94 23.39 o 9 11 0 114.94 114.07 20.46 o 11 11 0 92.58 146.97 29.09 o -10 12 0 59.06 -24.89 47.78 o -8 12 0 26.22 41.18 38.34 o -6 12 0 7.00 -5.93 15.74 o -4 12 0 50.86 68.06 15.48 o -2 12 0 888.18 842.23 21.44 o 0 12 0 178.19 147.26 12.76 o 2 12 0 483.30 534.43 20.64 o 4 12 0 505.01 518.82 21.84 o 6 12 0 316.68 333.06 17.21 o 8 12 0 30.89 20.18 19.41 o 10 12 0 44.12 40.85 26.46 o -9 13 0 22.06 21.20 48.71 o -7 13 0 13.71 11.23 22.51 o -5 13 0 486.62 495.49 21.14 o -3 13 0 97.33 82.45 14.89 o -1 13 0 552.89 585.07 25.98 o 1 13 0 347.36 321.44 17.53 o 3 13 0 423.72 469.04 17.66 o 5 13 0 204.41 200.36 16.59 o 7 13 0 28.49 10.46 18.01 o 9 13 0 2.18 -34.48 22.99 o -8 14 0 66.57 34.77 44.67 o -6 14 0 53.89 58.94 20.97 o -4 14 0 105.67 101.50 19.09 o -2 14 0 175.44 200.61 18.04 o 0 14 0 208.32 199.33 18.16 o 2 14 0 159.43 139.04 16.98 o 4 14 0 102.11 99.87 17.38 o 6 14 0 30.00 36.56 19.27 o 8 14 0 61.54 64.65 23.84 o -7 15 0 18.92 64.30 46.35 o -5 15 0 150.19 176.98 22.93 o -3 15 0 46.40 57.66 20.32 o -1 15 0 58.96 59.70 18.56 o 1 15 0 34.68 35.49 18.34 o 3 15 0 146.78 151.88 20.02 o 5 15 0 85.37 83.81 22.71 o 7 15 0 45.44 3.28 27.92 o -4 16 0 130.47 145.21 24.34 o -2 16 0 3.45 -31.03 20.69 o 0 16 0 100.86 84.11 21.35 o 2 16 0 11.46 -30.55 20.36 o 4 16 0 64.46 67.97 26.49 o 0 1 1 10991.49 10898.43 111.00 o -1 2 1 7548.37 7979.73 65.40 o 1 2 1 95.48 166.46 2.35 o -2 3 1 14122.06 15241.37 122.74 o 0 3 1 1604.09 1661.22 15.14 o 2 3 1 1153.33 1322.07 11.97 o -3 4 1 3139.88 3399.30 28.40 o -1 4 1 274.07 334.59 3.94 o 1 4 1 966.22 846.76 8.36 o 3 4 1 2555.85 2593.67 21.93 o -4 5 1 2867.60 3207.74 27.13 o -2 5 1 17.26 10.37 2.37 o 0 5 1 1225.99 1303.37 11.58 o 2 5 1 2488.59 2560.43 21.70 o 4 5 1 1570.78 1481.61 13.39 o -5 6 1 556.31 583.90 7.25 o -3 6 1 75.72 163.07 3.68 o -1 6 1 4571.12 4315.22 36.11 o 1 6 1 2562.67 2276.64 20.45 o 3 6 1 6291.66 6208.52 51.42 o 5 6 1 2244.16 2150.95 19.02 o -6 7 1 981.34 956.21 10.65 o -4 7 1 3719.81 3622.42 30.98 o -2 7 1 2891.21 2853.86 24.55 o 0 7 1 2698.68 2742.18 24.40 o 2 7 1 1134.93 954.58 9.70 o 4 7 1 1526.88 1572.09 14.73 o 6 7 1 169.29 161.09 5.27 o -7 8 1 115.27 120.29 6.41 o -5 8 1 4805.40 4599.84 39.89 o -3 8 1 964.62 934.86 10.24 o -1 8 1 1909.67 1890.19 17.67 o 1 8 1 97.88 76.25 4.31 o 3 8 1 1237.37 1136.23 12.88 o 5 8 1 16.26 7.39 5.28 o 7 8 1 217.43 245.36 8.60 o -8 9 1 77.88 75.48 8.70 o -6 9 1 1819.38 1781.01 19.00 o -4 9 1 299.98 302.50 6.69 o -2 9 1 150.99 154.73 5.56 o 0 9 1 1580.47 1616.21 17.47 o 2 9 1 212.77 223.15 6.22 o 4 9 1 1582.65 1523.75 17.06 o 6 9 1 4.87 -3.41 6.66 o 8 9 1 647.74 638.08 13.10 o -9 10 1 230.60 250.43 13.45 o -7 10 1 59.12 74.14 10.02 o -5 10 1 333.51 342.20 10.22 o -3 10 1 98.66 106.87 6.74 o -1 10 1 2.44 -0.32 5.79 o 1 10 1 755.09 728.81 11.00 o 3 10 1 1055.44 1022.53 13.96 o 5 10 1 139.16 109.89 7.75 o 7 10 1 843.62 827.93 16.40 o 9 10 1 101.16 110.23 14.81 o -10 11 1 66.16 47.39 17.66 o -8 11 1 29.40 24.02 14.08 o -6 11 1 19.88 22.17 9.27 o -4 11 1 59.09 58.56 8.11 o -2 11 1 184.39 186.59 8.51 o 0 11 1 21.96 22.27 7.43 o 2 11 1 285.22 301.31 9.24 o 4 11 1 237.77 270.56 9.45 o 6 11 1 1.52 -4.26 8.98 o 8 11 1 506.91 508.87 14.44 o 10 11 1 16.21 28.78 15.30 o -11 12 1 118.40 137.85 27.93 o -9 12 1 23.98 -24.90 21.98 o -7 12 1 129.16 99.69 15.40 o -5 12 1 74.08 72.29 10.36 o -3 12 1 690.78 673.34 13.42 o -1 12 1 223.81 217.37 9.52 o 1 12 1 70.45 73.81 9.03 o 3 12 1 528.19 540.97 12.05 o 5 12 1 365.98 368.81 11.98 o 7 12 1 113.71 121.65 12.14 o 9 12 1 98.80 107.78 15.23 o 11 12 1 105.12 144.85 21.83 o -10 13 1 19.37 -5.27 35.84 o -8 13 1 284.24 283.62 24.01 o -6 13 1 134.66 116.02 14.94 o -4 13 1 206.59 214.54 12.55 o -2 13 1 978.75 944.40 16.35 o 0 13 1 100.04 113.18 10.17 o 2 13 1 478.33 453.21 12.89 o 4 13 1 338.25 341.17 12.68 o 6 13 1 101.16 94.04 12.73 o 8 13 1 86.20 66.90 14.52 o 10 13 1 39.29 30.73 20.71 o -9 14 1 22.77 24.55 62.02 o -7 14 1 24.53 14.94 22.20 o -5 14 1 76.67 58.25 14.57 o -3 14 1 103.86 127.19 12.78 o -1 14 1 55.17 54.42 11.45 o 1 14 1 176.40 179.75 11.92 o 3 14 1 113.85 111.16 14.35 o 5 14 1 81.30 59.82 13.21 o 7 14 1 49.60 42.61 14.90 o 9 14 1 38.31 53.09 21.02 o -6 15 1 57.77 21.27 21.78 o -4 15 1 14.74 12.30 15.23 o -2 15 1 45.87 32.15 13.36 o 0 15 1 13.72 20.13 12.83 o 2 15 1 65.47 52.05 13.15 o 4 15 1 171.13 190.25 15.19 o 6 15 1 4.93 -1.94 15.53 o -3 16 1 50.55 29.42 16.70 o -1 16 1 54.57 35.99 15.44 o 1 16 1 21.23 4.04 15.65 o 3 16 1 57.96 45.27 16.04 o 0 0 2 137763.08 142188.84 2408.58 o 1 1 2 6236.88 6204.97 51.84 o 0 2 2 54.09 28.61 1.64 o 2 2 2 215.41 264.46 3.40 o -1 3 2 222.40 254.34 3.32 o 1 3 2 2648.85 2469.49 22.29 o 3 3 2 66.76 74.64 2.74 o -2 4 2 2229.20 2556.04 21.33 o 0 4 2 3183.80 3211.97 28.43 o 2 4 2 1218.85 1142.08 11.16 o 4 4 2 148.39 98.33 3.09 o -3 5 2 359.07 399.24 5.25 o -1 5 2 943.10 946.57 8.79 o 1 5 2 3729.63 3577.79 32.18 o 3 5 2 5146.20 5162.27 43.62 o 5 5 2 705.20 679.29 7.59 o -4 6 2 789.87 744.73 8.14 o -2 6 2 21.35 34.89 3.02 o 0 6 2 8083.45 8136.83 68.41 o 2 6 2 2130.88 1892.06 17.02 o 4 6 2 2169.80 2264.23 20.17 o 6 6 2 1417.96 1347.03 13.39 o -5 7 2 2176.48 2150.47 19.38 o -3 7 2 496.74 453.95 6.06 o -1 7 2 1631.71 1649.22 15.51 o 1 7 2 771.03 650.74 8.50 o 3 7 2 187.59 151.60 4.84 o 5 7 2 525.58 552.97 8.27 o 7 7 2 55.89 57.56 6.19 o -6 8 2 418.03 401.87 8.99 o -4 8 2 1599.17 1637.53 16.76 o -2 8 2 622.14 617.21 8.72 o 0 8 2 689.88 670.91 9.14 o 2 8 2 3.06 2.37 4.72 o 4 8 2 1264.05 1260.31 14.55 o 6 8 2 28.41 31.22 6.63 o 8 8 2 50.89 38.71 7.81 o -7 9 2 73.65 74.03 8.35 o -5 9 2 2258.89 2206.91 23.48 o -3 9 2 301.19 303.24 7.19 o -1 9 2 237.90 237.91 6.75 o 1 9 2 2053.26 1950.31 20.59 o 3 9 2 1166.68 1075.06 13.35 o 5 9 2 161.90 199.32 7.31 o 7 9 2 443.65 400.32 10.44 o 9 9 2 146.39 148.24 11.15 o -8 10 2 36.67 42.21 11.06 o -6 10 2 1242.16 1292.37 19.36 o -4 10 2 186.05 179.10 8.04 o -2 10 2 59.24 53.87 6.46 o 0 10 2 919.30 937.12 12.76 o 2 10 2 865.65 824.36 12.64 o 4 10 2 184.38 230.62 8.64 o 6 10 2 31.76 26.30 8.14 o 8 10 2 516.44 517.41 12.90 o 10 10 2 260.89 279.24 15.54 o -9 11 2 230.40 194.41 15.40 o -7 11 2 17.31 13.91 11.25 o -5 11 2 31.04 45.33 9.23 o -3 11 2 371.97 388.43 9.51 o -1 11 2 13.51 9.18 7.52 o 1 11 2 45.38 44.40 7.27 o 3 11 2 264.35 292.81 9.55 o 5 11 2 1.53 -3.11 8.99 o 7 11 2 418.67 412.35 12.90 o 9 11 2 82.28 127.68 15.73 o 11 11 2 70.63 47.94 18.50 o -10 12 2 43.56 57.84 20.84 o -8 12 2 32.54 21.54 14.78 o -6 12 2 17.92 1.36 11.90 o -4 12 2 99.81 93.73 10.02 o -2 12 2 596.45 592.73 15.46 o 0 12 2 29.11 15.44 8.64 o 2 12 2 261.31 258.09 10.48 o 4 12 2 349.10 353.54 13.99 o 6 12 2 141.14 147.94 11.91 o 8 12 2 49.54 62.63 13.22 o 10 12 2 34.68 27.85 17.94 o -9 13 2 46.68 70.09 22.75 o -7 13 2 21.94 29.95 17.35 o -5 13 2 311.03 350.38 14.92 o -3 13 2 163.86 143.17 12.25 o -1 13 2 282.63 312.56 11.86 o 1 13 2 387.93 378.53 12.66 o 3 13 2 125.46 118.67 11.21 o 5 13 2 309.15 297.74 17.01 o 7 13 2 28.06 5.87 13.41 o 9 13 2 5.07 -2.12 17.41 o -8 14 2 75.50 59.44 27.21 o -6 14 2 28.07 8.00 18.21 o -4 14 2 72.29 109.94 16.24 o -2 14 2 179.07 180.99 12.98 o 0 14 2 85.27 77.48 12.11 o 2 14 2 198.72 188.29 13.05 o 4 14 2 111.93 128.70 13.29 o 6 14 2 50.46 43.36 14.89 o 8 14 2 44.72 56.56 16.98 o -7 15 2 12.66 23.57 27.81 o -5 15 2 133.13 187.90 19.56 o -3 15 2 37.34 40.68 14.94 o -1 15 2 41.30 26.22 14.95 o 1 15 2 64.24 54.72 13.40 o 3 15 2 139.37 135.89 15.25 o 5 15 2 78.00 66.34 16.08 o 7 15 2 24.67 11.10 24.51 o -4 16 2 132.16 75.54 25.26 o -2 16 2 5.35 -19.51 16.80 o 0 16 2 88.69 69.02 17.05 o 2 16 2 18.83 11.65 16.02 o 4 16 2 22.58 -26.12 27.45 o 0 1 3 21107.35 21091.94 174.28 o -1 2 3 2761.25 3009.60 26.14 o 1 2 3 318.29 270.46 3.80 o -2 3 3 1322.53 1452.14 13.07 o 0 3 3 751.55 704.75 6.95 o 2 3 3 3892.89 3881.17 32.87 o -3 4 3 1166.79 1190.93 11.08 o -1 4 3 1029.73 1007.34 9.44 o 1 4 3 5097.03 5146.00 45.77 o 3 4 3 167.97 160.60 3.39 o -4 5 3 71.29 59.90 3.47 o -2 5 3 646.34 657.62 7.15 o 0 5 3 487.66 462.58 6.20 o 2 5 3 3175.83 3091.83 27.76 o 4 5 3 367.70 365.52 6.68 o -5 6 3 716.52 668.80 8.64 o -3 6 3 78.64 66.83 3.77 o -1 6 3 624.01 611.96 7.04 o 1 6 3 1288.38 1133.96 11.83 o 3 6 3 3824.23 3865.81 35.19 o 5 6 3 185.42 185.61 5.59 o -6 7 3 513.33 546.88 8.89 o -4 7 3 1738.85 1742.84 16.77 o -2 7 3 253.86 240.92 5.52 o 0 7 3 2592.65 2585.37 24.80 o 2 7 3 336.85 296.63 5.87 o 4 7 3 417.44 427.67 7.50 o 6 7 3 850.53 809.65 11.85 o -7 8 3 297.70 310.15 9.41 o -5 8 3 608.53 680.53 10.81 o -3 8 3 2244.48 2239.64 22.26 o -1 8 3 610.62 660.27 9.60 o 1 8 3 380.93 400.26 8.03 o 3 8 3 920.72 912.59 12.12 o 5 8 3 367.46 373.42 10.01 o 7 8 3 416.48 454.61 9.83 o -8 9 3 21.63 5.08 10.30 o -6 9 3 2048.00 1973.28 25.38 o -4 9 3 108.99 99.64 6.93 o -2 9 3 945.26 936.68 12.46 o 0 9 3 519.23 528.76 8.84 o 2 9 3 788.17 749.29 11.32 o 4 9 3 1381.20 1322.15 17.03 o 6 9 3 100.56 104.04 7.82 o 8 9 3 205.83 216.17 10.11 o -9 10 3 149.56 164.15 13.10 o -7 10 3 117.87 126.68 10.94 o -5 10 3 470.33 492.88 11.43 o -3 10 3 113.58 131.49 7.40 o -1 10 3 14.14 6.63 6.64 o 1 10 3 966.18 939.63 14.11 o 3 10 3 360.01 343.92 8.91 o 5 10 3 356.45 346.45 10.10 o 7 10 3 541.34 505.84 11.60 o 9 10 3 138.82 129.89 14.16 o -10 11 3 64.49 51.84 16.50 o -8 11 3 32.71 27.48 12.87 o -6 11 3 109.23 99.41 11.06 o -4 11 3 46.16 36.73 8.89 o -2 11 3 492.68 489.59 10.52 o 0 11 3 270.49 248.90 9.66 o 2 11 3 290.02 302.34 9.56 o 4 11 3 10.18 3.02 8.67 o 6 11 3 90.75 107.09 10.13 o 8 11 3 499.52 498.28 15.01 o 10 11 3 9.62 17.74 16.69 o -11 12 3 145.71 194.33 25.14 o -9 12 3 17.71 13.64 16.75 o -7 12 3 33.49 14.10 13.23 o -5 12 3 80.51 85.28 11.72 o -3 12 3 228.71 218.15 10.39 o -1 12 3 390.59 406.75 11.25 o 1 12 3 14.76 4.41 9.10 o 3 12 3 832.59 860.50 15.48 o 5 12 3 368.96 378.37 12.94 o 7 12 3 120.85 141.39 13.06 o 9 12 3 47.95 53.94 17.76 o 11 12 3 95.88 97.44 25.14 o -8 13 3 147.06 154.31 18.60 o -6 13 3 88.59 83.00 14.93 o -4 13 3 197.61 230.30 13.29 o -2 13 3 658.46 631.34 16.73 o 0 13 3 96.08 110.36 11.22 o 2 13 3 570.82 576.10 14.07 o 4 13 3 270.28 278.53 13.36 o 6 13 3 43.47 36.45 13.14 o 8 13 3 37.85 31.74 15.92 o -7 14 3 44.44 32.19 22.63 o -5 14 3 76.00 63.42 16.81 o -3 14 3 48.72 73.26 14.52 o -1 14 3 135.53 136.46 13.24 o 1 14 3 83.24 95.80 13.32 o 3 14 3 117.74 105.08 13.37 o 5 14 3 3.46 -7.86 13.66 o 7 14 3 64.61 41.23 15.62 o -6 15 3 80.74 128.26 24.96 o -4 15 3 7.76 16.32 18.35 o -2 15 3 26.04 34.56 15.08 o 0 15 3 25.75 14.33 14.45 o 2 15 3 2.09 -18.23 15.15 o 4 15 3 174.82 189.47 15.99 o 6 15 3 1.92 1.08 21.24 o -3 16 3 31.41 -20.30 31.33 o -1 16 3 24.94 -2.43 20.04 o 1 16 3 12.39 -17.68 20.78 o 3 16 3 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