#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/91/2019128.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_2019128_Fobs loop_ _publ_author_name 'Titi, Hatem M.' 'Patra, Ranjan' 'Goldberg, Israel' _publ_section_title ; Intermolecular iodine--iodine interactions in bis(pyridine-3-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV) and bis(pyrimidine-5-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV) ; _journal_coeditor_code FG3302 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1013 _journal_page_last 1016 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 90.000 _cell_angle_beta 98.146 _cell_angle_gamma 90.000 _cell_length_a 14.0594 _cell_length_b 17.1924 _cell_length_c 11.4740 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.7606 _[local]_cod_data_source_file fg3302Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound ti32' _shelx_refln_list_code 4 _shelx_f_calc_maximum 415.64 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 2 0 0 8404.23 8248.21 618.81 o 3 0 0 361.35 203.50 28.58 o 4 0 0 16107.14 17809.99 735.58 o 5 0 0 9723.56 9634.21 210.17 o 6 0 0 133551.67 132504.89 3040.08 o 7 0 0 10994.98 9831.98 202.83 o 8 0 0 37239.68 41532.13 780.53 o 9 0 0 11.72 3.93 19.82 o 10 0 0 5908.66 6723.49 170.90 o 11 0 0 136.25 115.07 30.75 o 12 0 0 26914.96 29284.46 698.25 o 13 0 0 14442.14 15334.36 548.08 o 14 0 0 8607.02 9660.24 550.26 o 15 0 0 20.07 14.10 142.22 o 16 0 0 1928.06 1435.87 237.23 o 17 0 0 36.88 125.81 166.50 o 18 0 0 2466.15 2320.11 299.12 o 2 1 0 111.33 151.26 7.90 o 3 1 0 1299.23 1541.00 35.53 o 4 1 0 605.04 498.54 18.64 o 5 1 0 2200.02 2565.81 53.89 o 6 1 0 1676.79 1776.76 49.96 o 7 1 0 1842.96 2117.99 45.28 o 8 1 0 1406.12 1414.06 35.06 o 9 1 0 1596.88 1695.48 44.62 o 10 1 0 1331.91 1348.20 39.03 o 11 1 0 419.84 410.21 23.70 o 12 1 0 400.93 428.66 27.91 o 13 1 0 137.91 154.48 62.64 o 14 1 0 1009.67 878.71 124.25 o 15 1 0 408.69 361.10 111.94 o 16 1 0 89.50 161.06 118.95 o 17 1 0 20.55 23.61 137.35 o 18 1 0 79.71 62.50 152.30 o 1 2 0 30010.50 28255.39 241.39 o 2 2 0 44.68 29.52 15.99 o 3 2 0 56450.64 56060.55 667.22 o 4 2 0 10715.69 10541.88 157.03 o 5 2 0 5601.51 5715.47 106.12 o 6 2 0 20390.59 19750.41 316.20 o 7 2 0 164.46 209.13 20.96 o 8 2 0 37.33 47.98 13.77 o 9 2 0 19386.15 19560.73 299.35 o 10 2 0 3020.29 3025.94 63.45 o 11 2 0 8562.41 9417.00 160.96 o 12 2 0 1895.78 1946.34 56.35 o 13 2 0 123.47 57.06 62.55 o 14 2 0 2250.90 1938.58 147.81 o 15 2 0 7397.09 8158.55 373.16 o 16 2 0 346.67 331.62 128.46 o 17 2 0 1492.88 1077.80 159.97 o 18 2 0 506.73 305.88 162.57 o 1 3 0 14650.45 15011.49 214.57 o 2 3 0 34366.04 37432.46 515.01 o 3 3 0 7009.68 6944.72 111.42 o 4 3 0 22121.25 20849.79 298.31 o 5 3 0 3912.11 4341.96 82.94 o 6 3 0 163.39 101.58 18.93 o 7 3 0 30.95 65.77 20.39 o 8 3 0 7134.77 7152.57 138.82 o 9 3 0 1319.98 1260.72 35.53 o 10 3 0 871.84 828.46 28.01 o 11 3 0 3484.01 3497.70 73.53 o 12 3 0 336.52 293.44 39.55 o 13 3 0 280.11 191.57 64.16 o 14 3 0 899.49 995.38 120.41 o 15 3 0 588.52 445.84 123.16 o 16 3 0 171.47 169.81 114.88 o 17 3 0 510.41 465.99 137.45 o 18 3 0 106.88 46.27 155.52 o 0 4 0 21039.82 21406.48 389.67 o 1 4 0 43551.35 43228.75 574.43 o 2 4 0 8733.15 8319.13 138.16 o 3 4 0 63486.12 64902.02 896.78 o 4 4 0 21961.73 21368.20 308.58 o 5 4 0 16825.32 17271.13 253.93 o 6 4 0 1314.06 1579.04 42.91 o 7 4 0 15349.00 16399.53 275.46 o 8 4 0 1383.30 1229.25 45.14 o 9 4 0 27455.10 28922.32 475.41 o 10 4 0 5428.70 5334.03 103.57 o 11 4 0 8287.79 8774.48 157.08 o 12 4 0 124.45 78.92 57.34 o 13 4 0 6953.19 7194.78 222.61 o 14 4 0 5.30 0.09 90.70 o 15 4 0 6587.89 7337.66 353.57 o 16 4 0 688.81 599.32 133.66 o 17 4 0 3627.76 3432.22 234.49 o 18 4 0 42.54 174.35 225.07 o 1 5 0 14176.34 13556.50 199.43 o 2 5 0 11154.72 10661.06 169.86 o 3 5 0 2187.83 1968.10 45.42 o 4 5 0 22418.15 20284.29 302.14 o 5 5 0 23618.07 24395.18 359.91 o 6 5 0 2383.25 2436.03 52.90 o 7 5 0 336.33 292.49 28.25 o 8 5 0 6953.95 7014.13 139.05 o 9 5 0 3769.27 3989.48 93.21 o 10 5 0 885.23 827.56 48.02 o 11 5 0 14097.31 14758.12 292.11 o 12 5 0 3556.40 3350.13 130.77 o 13 5 0 32.64 7.85 64.16 o 14 5 0 518.91 333.09 101.82 o 15 5 0 45.74 194.84 118.90 o 16 5 0 228.76 185.37 123.25 o 17 5 0 1450.49 1817.22 208.61 o 0 6 0 35348.46 35195.86 741.69 o 1 6 0 3548.85 3050.35 65.15 o 2 6 0 42287.11 42150.61 565.82 o 3 6 0 495.19 403.49 17.03 o 4 6 0 24897.58 24921.11 362.42 o 5 6 0 14919.38 15409.63 227.77 o 6 6 0 15992.92 16053.85 231.17 o 7 6 0 2582.56 2537.23 66.24 o 8 6 0 19915.87 20769.97 346.67 o 9 6 0 1073.24 1021.40 45.37 o 10 6 0 15121.35 15960.69 249.53 o 11 6 0 253.78 232.88 54.13 o 12 6 0 3472.74 3367.54 121.36 o 13 6 0 924.65 784.88 88.95 o 14 6 0 8331.26 8627.43 370.23 o 15 6 0 1.54 1.47 106.08 o 16 6 0 3672.16 4359.23 268.36 o 17 6 0 39.24 62.74 138.58 o 1 7 0 19154.81 19232.80 288.85 o 2 7 0 7329.20 7295.60 128.22 o 3 7 0 10726.18 12015.12 182.54 o 4 7 0 14689.18 14467.29 194.27 o 5 7 0 5479.42 5198.62 80.34 o 6 7 0 2453.82 2468.58 57.44 o 7 7 0 9310.54 9507.89 148.00 o 8 7 0 6692.58 6321.70 102.34 o 9 7 0 2986.18 3279.73 66.33 o 10 7 0 3023.15 3033.60 73.67 o 11 7 0 54.28 100.35 15.99 o 12 7 0 828.00 672.80 72.11 o 13 7 0 975.41 807.26 87.53 o 14 7 0 1448.35 1518.57 141.70 o 15 7 0 1550.11 1723.68 161.29 o 16 7 0 87.57 6.48 123.91 o 17 7 0 6.91 58.38 149.08 o 0 8 0 4840.64 5750.86 161.76 o 1 8 0 12285.05 13473.52 171.13 o 2 8 0 25532.22 27088.97 418.30 o 3 8 0 1502.15 1478.83 39.89 o 4 8 0 20460.31 21263.07 284.78 o 5 8 0 739.45 633.24 25.03 o 6 8 0 105.87 145.87 16.04 o 7 8 0 6255.64 6513.75 111.75 o 8 8 0 7279.31 7533.92 128.83 o 9 8 0 378.40 377.51 26.87 o 10 8 0 10198.34 11503.90 215.47 o 11 8 0 46.78 30.61 16.47 o 12 8 0 1192.75 1138.13 81.10 o 13 8 0 1614.87 1397.97 96.85 o 14 8 0 1245.19 1106.38 131.67 o 15 8 0 2.40 14.81 111.47 o 16 8 0 2328.12 2527.53 201.84 o 17 8 0 13.54 138.58 141.94 o 1 9 0 7755.90 7553.70 117.91 o 2 9 0 3297.35 3341.56 63.97 o 3 9 0 923.92 957.72 29.33 o 4 9 0 3208.43 3163.29 60.66 o 5 9 0 4447.91 4213.50 76.88 o 6 9 0 1.18 16.94 18.55 o 7 9 0 761.62 662.86 31.70 o 8 9 0 2885.88 2881.39 72.15 o 9 9 0 3064.42 2997.45 78.11 o 10 9 0 61.23 50.77 24.60 o 11 9 0 2063.05 1879.72 63.78 o 12 9 0 14.95 39.36 64.39 o 13 9 0 1.03 1.80 78.59 o 14 9 0 1299.86 1389.03 150.41 o 15 9 0 843.05 804.00 130.63 o 16 9 0 5.56 1.47 129.02 o 0 10 0 38343.98 38619.56 740.83 o 1 10 0 51994.29 53726.57 723.00 o 2 10 0 56.14 84.50 17.70 o 3 10 0 7916.65 8035.40 127.60 o 4 10 0 1091.87 1179.43 35.67 o 5 10 0 32262.51 33211.86 486.62 o 6 10 0 13613.02 13669.72 226.87 o 7 10 0 39496.59 43432.52 639.82 o 8 10 0 3555.42 3615.70 88.48 o 9 10 0 2786.13 2986.48 82.37 o 10 10 0 613.77 576.33 38.99 o 11 10 0 8347.83 9308.84 201.70 o 12 10 0 2478.78 2142.64 121.45 o 13 10 0 16679.89 19313.85 558.49 o 14 10 0 380.18 213.34 109.63 o 15 10 0 2268.23 2020.10 186.08 o 16 10 0 97.95 0.85 133.66 o 1 11 0 8.92 72.82 19.07 o 2 11 0 13.89 31.27 17.13 o 3 11 0 893.20 1036.50 30.28 o 4 11 0 1163.35 1220.55 37.14 o 5 11 0 2269.31 2308.71 52.04 o 6 11 0 92.65 135.27 23.61 o 7 11 0 306.68 331.90 28.86 o 8 11 0 26.91 28.15 23.18 o 9 11 0 11.03 14.76 27.06 o 10 11 0 687.53 684.11 39.74 o 11 11 0 746.85 773.62 44.24 o 12 11 0 168.35 115.26 69.74 o 13 11 0 491.36 376.24 91.27 o 14 11 0 253.77 91.50 107.69 o 15 11 0 16.32 0.95 132.67 o 0 12 0 1408.59 1587.27 47.50 o 1 12 0 9887.50 11023.67 170.71 o 2 12 0 12972.23 13686.57 196.02 o 3 12 0 5135.21 4778.29 82.09 o 4 12 0 21677.13 23112.60 326.56 o 5 12 0 149.31 133.76 23.85 o 6 12 0 158.75 136.88 24.84 o 7 12 0 7709.50 8265.81 154.53 o 8 12 0 7780.06 7987.47 148.19 o 9 12 0 1464.51 1416.66 57.01 o 10 12 0 9557.23 10656.33 227.53 o 11 12 0 351.63 429.75 41.54 o 12 12 0 288.19 264.58 68.89 o 13 12 0 1856.15 1746.86 127.04 o 14 12 0 542.34 323.86 118.71 o 15 12 0 14.67 149.98 130.06 o 1 13 0 44.27 69.83 16.51 o 2 13 0 2967.02 3330.40 61.65 o 3 13 0 137.25 179.27 21.95 o 4 13 0 1790.81 1881.71 44.66 o 5 13 0 318.20 345.72 26.16 o 6 13 0 571.54 492.44 33.02 o 7 13 0 0.36 0.14 26.12 o 8 13 0 743.30 734.45 39.84 o 9 13 0 146.60 220.43 37.99 o 10 13 0 2.59 3.17 32.69 o 11 13 0 485.36 478.34 44.85 o 12 13 0 1147.69 868.11 87.91 o 13 13 0 0.52 1.23 95.48 o 14 13 0 110.51 37.33 112.65 o 0 14 0 637.01 715.00 34.92 o 1 14 0 11.62 15.09 16.13 o 2 14 0 15316.11 16700.77 240.68 o 3 14 0 8115.37 8288.24 133.85 o 4 14 0 16500.89 18695.70 276.97 o 5 14 0 826.83 742.07 33.02 o 6 14 0 118.46 156.32 26.02 o 7 14 0 1332.80 1281.82 51.57 o 8 14 0 6995.78 7342.54 152.02 o 9 14 0 2794.57 2837.01 88.15 o 10 14 0 10815.92 11904.51 256.63 o 11 14 0 211.28 226.35 41.35 o 12 14 0 2147.92 2193.03 134.61 o 13 14 0 550.64 563.88 123.49 o 14 14 0 2008.36 2203.48 186.56 o 1 15 0 1671.55 1598.87 37.90 o 2 15 0 6436.61 7085.86 112.42 o 3 15 0 30.00 51.00 19.78 o 4 15 0 2840.06 2846.00 66.19 o 5 15 0 2447.46 2478.14 61.46 o 6 15 0 552.34 512.88 35.25 o 7 15 0 139.52 114.21 28.72 o 8 15 0 1591.91 1653.65 66.57 o 9 15 0 5.88 0.09 34.07 o 10 15 0 1011.63 1134.06 61.22 o 11 15 0 1390.26 1409.14 73.53 o 12 15 0 299.07 126.14 105.32 o 13 15 0 37.35 46.51 113.27 o 0 16 0 3093.32 3107.13 80.48 o 1 16 0 12663.45 14109.32 207.52 o 2 16 0 10.72 12.77 17.98 o 3 16 0 6228.26 6348.20 115.35 o 4 16 0 257.08 254.69 26.40 o 5 16 0 5872.61 6200.29 123.54 o 6 16 0 1589.19 1587.27 53.70 o 7 16 0 7562.28 8505.22 167.92 o 8 16 0 129.92 178.89 37.66 o 9 16 0 1930.48 2045.74 76.70 o 10 16 0 4.34 0.62 45.42 o 11 16 0 3394.93 3386.89 180.45 o 12 16 0 189.00 248.59 215.37 o 1 17 0 1155.09 999.17 35.01 o 2 17 0 3300.44 3350.55 84.50 o 3 17 0 355.97 259.04 21.91 o 4 17 0 1509.77 1582.87 46.79 o 5 17 0 2562.38 2681.92 72.63 o 6 17 0 402.40 429.37 42.16 o 7 17 0 2901.46 2985.44 78.11 o 8 17 0 2689.04 2649.23 108.87 o 9 17 0 1247.35 1297.01 97.28 o 10 17 0 13.02 27.02 48.40 o 11 17 0 287.32 393.51 130.73 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21 0 383.62 450.19 86.91 o 5 21 0 944.77 1028.83 102.20 o 6 21 0 232.90 134.56 107.92 o 0 22 0 3651.07 4180.39 330.01 o 1 22 0 114.64 17.03 79.20 o 2 22 0 151.72 163.37 65.53 o 3 22 0 4832.40 5687.04 280.14 o -18 1 1 514.69 544.29 162.24 o -17 1 1 1667.42 1810.64 182.25 o -16 1 1 699.13 553.14 129.40 o -15 1 1 163.25 97.94 102.24 o -14 1 1 6739.35 7094.19 227.91 o -13 1 1 1279.77 1042.08 79.53 o -12 1 1 6035.14 6528.18 171.51 o -11 1 1 6000.51 6209.38 180.83 o -10 1 1 112.79 156.32 52.33 o -9 1 1 2946.44 2774.46 85.12 o -8 1 1 39702.71 41492.24 779.02 o -7 1 1 9339.16 8638.55 206.29 o -6 1 1 25880.76 27649.44 528.21 o -5 1 1 7329.42 7226.29 117.62 o -4 1 1 957.88 1340.39 36.57 o -3 1 1 6799.52 6316.35 156.23 o -2 1 1 55486.64 56299.34 665.04 o -1 1 1 13722.35 13349.46 68.42 o 0 1 1 132700.78 125871.20 1685.78 o 1 1 1 360.62 321.83 192.57 o 2 1 1 1493.18 1286.45 16.32 o 3 1 1 59956.19 62905.11 1285.79 o 4 1 1 51841.87 51035.43 782.85 o 5 1 1 10265.78 9928.83 178.51 o 6 1 1 71768.74 78396.64 1286.12 o 7 1 1 109.67 36.95 32.13 o 8 1 1 779.95 785.88 34.96 o 9 1 1 4125.06 4098.72 93.16 o 10 1 1 3044.25 3057.59 68.23 o 11 1 1 2992.00 3020.21 66.19 o 12 1 1 12453.69 13981.66 238.41 o 13 1 1 2211.95 2291.30 62.45 o 14 1 1 2496.84 2914.23 81.57 o 15 1 1 1913.07 2093.10 80.20 o 16 1 1 820.49 746.04 137.16 o 17 1 1 128.26 5.44 123.77 o -18 2 1 627.39 570.65 168.34 o -17 2 1 1011.79 955.31 159.87 o -16 2 1 2137.47 2112.45 193.32 o -15 2 1 4576.52 4306.00 236.61 o -14 2 1 3069.91 3238.18 160.63 o -13 2 1 934.12 750.91 77.12 o -12 2 1 2086.92 2045.41 97.61 o -11 2 1 3391.15 3494.10 117.01 o -10 2 1 8297.29 8548.70 207.94 o -9 2 1 18516.69 19729.21 386.27 o -8 2 1 14703.63 14363.72 284.73 o -7 2 1 8201.18 7530.51 163.47 o -6 2 1 2042.57 2323.90 52.61 o -5 2 1 2680.51 3400.90 64.16 o -4 2 1 14668.60 14582.02 234.53 o -3 2 1 49038.00 48438.81 732.93 o -2 2 1 39100.93 40909.01 629.84 o -1 2 1 21999.25 19860.27 364.41 o 0 2 1 377.21 316.67 8.28 o 1 2 1 562.49 461.50 16.65 o 2 2 1 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1724.77 1858.71 32.79 o -1 3 1 2584.54 2963.58 48.35 o 0 3 1 6872.05 7537.14 141.85 o 1 3 1 29402.77 30617.42 498.87 o 2 3 1 12102.69 11797.25 235.15 o 3 3 1 172752.53 174727.08 3457.10 o 4 3 1 15.53 19.11 16.65 o 5 3 1 13648.54 14226.75 254.69 o 6 3 1 3946.70 4185.64 79.34 o 7 3 1 16723.44 17181.66 297.74 o 8 3 1 16794.29 16656.06 284.83 o 9 3 1 43551.80 46828.50 746.37 o 10 3 1 3547.44 3433.92 95.29 o 11 3 1 2849.10 3169.63 92.21 o 12 3 1 812.65 766.95 36.01 o 13 3 1 10695.39 12082.97 221.05 o 14 3 1 198.85 252.37 29.15 o 15 3 1 12125.50 14244.68 428.80 o 16 3 1 1507.09 1219.41 162.10 o 17 3 1 3258.49 3377.10 241.39 o -18 4 1 1859.48 1810.36 196.21 o -17 4 1 686.24 718.83 151.78 o -16 4 1 7.15 37.90 115.92 o -15 4 1 8.84 4.59 100.30 o -14 4 1 83.06 196.49 79.44 o -13 4 1 3588.23 3511.09 133.99 o -12 4 1 6319.36 6645.99 185.09 o -11 4 1 9190.80 9342.34 222.23 o -10 4 1 1813.38 1641.45 82.14 o -9 4 1 1196.24 1248.84 61.93 o -8 4 1 340.58 279.20 27.49 o -7 4 1 10644.55 12131.70 207.56 o 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