#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:53:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200762.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_2200762_Fobs loop_ _publ_author_name 'Fallon, Gary D.' 'Lee, Marcia A.-P.' 'Langford, Steven J.' _publ_section_title ; Bis(2-naphthoxy)[5,10,15,20-tetra-p-tolylporphyrinato]tin(IV) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m564 _journal_page_last m565 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.630 _cell_angle_beta 110.440 _cell_angle_gamma 96.680 _cell_length_a 11.1660 _cell_length_b 11.4090 _cell_length_c 11.7240 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7499 _cod_data_source_file tk6042Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' new in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.75 _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 2 0 0 483.05 639.95 14.89 o 3 0 0 48.46 33.72 1.39 o 4 0 0 274.49 243.87 4.93 o 5 0 0 1725.36 1810.14 37.28 o 6 0 0 412.82 428.76 9.24 o 7 0 0 762.93 712.01 13.99 o 8 0 0 816.37 820.43 17.84 o 9 0 0 1314.49 1341.07 34.11 o 10 0 0 242.11 233.19 14.26 o 11 0 0 45.04 45.70 6.68 o 12 0 0 161.08 177.83 12.07 o 13 0 0 39.97 47.62 8.71 o -13 1 0 26.99 20.59 8.87 o -12 1 0 539.58 544.92 29.18 o -11 1 0 457.71 469.34 19.20 o -10 1 0 761.07 771.17 23.09 o -9 1 0 1989.98 2043.42 39.59 o -8 1 0 666.49 674.20 14.94 o -7 1 0 106.11 93.18 3.21 o -6 1 0 1713.53 1901.80 39.07 o -5 1 0 938.88 914.91 17.64 o -4 1 0 24.15 29.20 1.91 o -3 1 0 166.81 238.26 5.71 o -2 1 0 681.04 735.63 16.24 o 1 1 0 617.84 636.04 27.04 o 2 1 0 1995.27 2025.78 42.85 o 3 1 0 1954.77 1921.07 41.20 o 4 1 0 408.37 432.46 8.93 o 5 1 0 246.70 203.09 4.22 o 6 1 0 447.30 419.98 7.98 o 7 1 0 230.10 233.68 4.78 o 8 1 0 626.45 638.51 14.01 o 9 1 0 450.33 458.18 13.00 o 10 1 0 212.52 212.30 9.48 o 11 1 0 88.76 94.91 8.94 o 12 1 0 281.63 286.29 12.71 o 13 1 0 75.31 73.33 13.24 o -13 2 0 349.34 359.92 13.03 o -12 2 0 111.73 120.20 9.35 o -11 2 0 142.13 131.78 8.10 o -10 2 0 424.23 392.72 9.34 o -9 2 0 795.87 759.48 16.22 o -8 2 0 523.49 496.34 9.85 o -7 2 0 1441.34 1365.36 23.20 o -6 2 0 1227.56 1323.70 24.09 o -5 2 0 1.75 4.72 0.88 o -4 2 0 1405.56 1416.81 29.72 o -3 2 0 524.36 508.26 11.85 o -2 2 0 1574.73 1526.91 33.49 o -1 2 0 1328.65 1189.50 70.64 o 0 2 0 12.61 10.62 0.85 o 1 2 0 3090.80 3084.03 68.13 o 2 2 0 2660.99 2840.75 60.05 o 3 2 0 2025.95 1936.05 44.81 o 4 2 0 2636.16 2559.57 49.46 o 5 2 0 4196.55 4435.50 102.21 o 6 2 0 1663.71 1685.96 32.66 o 7 2 0 536.25 570.30 10.98 o 8 2 0 538.25 538.29 9.82 o 9 2 0 87.37 86.07 3.85 o 10 2 0 241.47 240.08 12.16 o 11 2 0 803.50 846.25 27.20 o 12 2 0 237.39 241.45 12.63 o -13 3 0 132.38 162.35 12.60 o -12 3 0 0.91 4.63 3.87 o -11 3 0 258.00 291.19 9.52 o -10 3 0 473.20 454.81 10.92 o -9 3 0 314.28 298.23 6.59 o -8 3 0 852.09 805.25 13.84 o -7 3 0 2370.35 2421.02 38.42 o -6 3 0 2359.15 2437.07 48.29 o -5 3 0 2060.58 2096.27 42.37 o -4 3 0 3874.35 4036.90 82.84 o -3 3 0 1054.81 921.76 20.22 o -2 3 0 65.85 79.03 2.34 o -1 3 0 13166.42 12860.34 261.19 o 0 3 0 258.94 297.75 7.73 o 1 3 0 2954.68 3054.90 55.79 o 2 3 0 2215.63 2179.93 59.71 o 3 3 0 1610.69 1561.44 32.58 o 4 3 0 788.04 795.62 20.20 o 5 3 0 592.60 535.38 10.53 o 6 3 0 654.68 597.39 12.63 o 7 3 0 263.70 279.37 7.19 o 8 3 0 1360.98 1366.65 28.70 o 9 3 0 27.14 29.79 3.12 o 10 3 0 308.88 344.44 14.68 o 11 3 0 607.10 638.05 23.24 o 12 3 0 110.38 90.25 10.34 o -13 4 0 119.02 131.78 12.57 o -12 4 0 143.45 142.82 7.76 o -11 4 0 84.33 92.03 7.62 o -10 4 0 284.31 270.30 5.67 o -9 4 0 162.48 168.49 6.70 o -8 4 0 734.84 768.28 12.66 o -7 4 0 1667.89 1554.37 27.56 o -6 4 0 982.23 937.47 21.73 o -5 4 0 971.14 905.79 18.96 o -4 4 0 1037.26 969.00 19.01 o -3 4 0 741.12 744.47 15.57 o -2 4 0 361.52 326.37 9.63 o -1 4 0 5598.79 5271.14 112.35 o 0 4 0 75.74 66.28 1.81 o 1 4 0 2307.53 2344.02 40.51 o 2 4 0 6418.05 6659.25 126.36 o 3 4 0 1866.57 1926.81 36.93 o 4 4 0 323.95 276.31 7.09 o 5 4 0 297.22 268.44 5.84 o 6 4 0 50.55 50.49 2.41 o 7 4 0 2087.60 2124.94 38.50 o 8 4 0 462.23 449.65 10.47 o 9 4 0 24.93 30.78 2.70 o 10 4 0 62.55 60.36 6.75 o 11 4 0 69.02 78.87 7.62 o 12 4 0 97.62 100.78 12.49 o -13 5 0 399.74 389.92 18.19 o -12 5 0 181.51 168.56 9.47 o -11 5 0 42.39 48.77 6.90 o -10 5 0 263.03 241.71 5.99 o -9 5 0 539.62 536.31 11.73 o -8 5 0 561.90 532.70 11.28 o -7 5 0 462.33 440.70 14.47 o -6 5 0 677.94 598.67 11.82 o -5 5 0 3716.87 3874.21 96.26 o -4 5 0 1328.34 1248.09 22.78 o -3 5 0 199.15 158.10 6.20 o -2 5 0 206.34 186.23 4.55 o -1 5 0 104.63 42.58 1.97 o 0 5 0 281.24 381.62 8.98 o 1 5 0 785.98 805.18 15.86 o 2 5 0 2272.42 2336.39 47.04 o 3 5 0 481.28 423.69 10.61 o 4 5 0 1204.87 1191.00 26.52 o 5 5 0 23.64 27.58 2.52 o 6 5 0 997.40 1017.74 18.54 o 7 5 0 1114.79 1098.58 25.34 o 8 5 0 94.74 93.22 6.84 o 9 5 0 456.53 468.69 18.28 o 10 5 0 99.68 97.36 13.42 o 11 5 0 135.47 115.49 16.29 o -13 6 0 141.25 165.51 26.34 o -12 6 0 13.05 12.28 8.39 o -11 6 0 139.69 136.67 7.46 o -10 6 0 458.44 460.06 12.42 o -9 6 0 403.73 418.88 9.39 o -8 6 0 352.70 349.29 7.52 o -7 6 0 404.99 386.92 7.34 o -6 6 0 1254.28 1201.44 22.04 o -5 6 0 2185.40 2200.79 40.09 o -4 6 0 124.51 112.48 3.17 o -3 6 0 217.25 188.70 8.84 o -2 6 0 3859.78 3759.68 98.32 o -1 6 0 310.41 346.84 7.21 o 0 6 0 4140.25 4044.30 70.59 o 1 6 0 3838.79 3903.46 72.90 o 2 6 0 232.10 224.54 5.07 o 3 6 0 671.31 681.69 23.89 o 4 6 0 405.99 413.26 7.93 o 5 6 0 1030.64 1070.92 20.83 o 6 6 0 1338.82 1363.65 25.15 o 7 6 0 1657.90 1665.09 51.49 o 8 6 0 858.62 858.79 32.44 o 9 6 0 383.04 337.14 14.43 o 10 6 0 226.42 245.51 14.35 o -13 7 0 43.70 44.88 8.72 o -12 7 0 82.30 86.38 6.93 o -11 7 0 489.02 494.30 34.78 o -10 7 0 68.19 72.25 5.22 o -9 7 0 561.41 576.26 13.09 o -8 7 0 1168.51 1147.65 21.53 o -7 7 0 900.14 950.76 18.55 o -6 7 0 469.63 444.95 8.87 o -5 7 0 109.87 103.23 3.05 o -4 7 0 1240.96 1194.50 24.39 o -3 7 0 938.91 1007.84 19.30 o -2 7 0 3503.93 3537.05 96.54 o -1 7 0 524.11 604.00 13.43 o 0 7 0 2854.47 2771.05 55.33 o 1 7 0 656.91 603.23 10.75 o 2 7 0 150.10 130.74 3.83 o 3 7 0 10.21 17.54 1.64 o 4 7 0 47.86 43.90 2.51 o 5 7 0 6.51 4.08 2.38 o 6 7 0 246.26 235.84 6.37 o 7 7 0 626.58 609.07 32.86 o 8 7 0 242.45 286.55 12.56 o 9 7 0 289.90 258.95 18.45 o 10 7 0 238.56 223.35 13.82 o -13 8 0 342.91 323.47 23.92 o -12 8 0 418.57 443.46 19.38 o -11 8 0 13.25 10.98 4.60 o -10 8 0 93.08 90.57 6.30 o -9 8 0 609.91 641.03 18.73 o -8 8 0 683.06 648.30 14.29 o -7 8 0 384.07 400.21 8.43 o -6 8 0 33.03 35.67 2.46 o -5 8 0 51.03 42.07 2.73 o -4 8 0 99.24 106.30 4.01 o -3 8 0 549.64 575.15 12.11 o -2 8 0 1744.39 1797.28 46.59 o -1 8 0 672.82 738.75 23.34 o 0 8 0 729.55 738.29 24.33 o 1 8 0 961.05 1023.45 20.85 o 2 8 0 572.79 559.87 15.29 o 3 8 0 305.61 305.04 7.18 o 4 8 0 69.02 83.47 4.10 o 5 8 0 574.51 587.85 19.25 o 6 8 0 807.27 772.85 22.79 o 7 8 0 268.02 259.56 11.34 o 8 8 0 232.30 223.92 12.23 o 9 8 0 178.01 172.21 17.63 o -12 9 0 179.20 182.08 12.83 o -11 9 0 107.10 110.33 11.36 o -10 9 0 265.66 290.34 12.99 o -9 9 0 9.07 11.60 3.49 o -8 9 0 154.85 164.85 6.42 o -7 9 0 449.54 432.33 9.33 o -6 9 0 1391.70 1378.01 33.84 o -5 9 0 474.68 494.63 9.83 o -4 9 0 572.21 526.90 11.52 o -3 9 0 2171.11 2158.57 45.62 o -2 9 0 280.76 275.07 6.88 o -1 9 0 201.76 189.07 6.67 o 0 9 0 542.28 580.18 16.14 o 1 9 0 1401.03 1344.99 24.93 o 2 9 0 2040.27 1941.96 33.99 o 3 9 0 1171.18 1173.97 24.11 o 4 9 0 356.14 372.35 15.87 o 5 9 0 113.76 111.82 14.42 o 6 9 0 308.81 323.85 19.43 o 7 9 0 69.35 70.57 8.35 o 8 9 0 84.38 70.37 9.00 o -12 10 0 121.98 93.29 11.86 o -11 10 0 175.10 153.39 27.98 o -10 10 0 128.00 130.10 10.66 o -9 10 0 271.01 302.63 11.47 o -8 10 0 687.98 688.62 30.16 o -7 10 0 527.78 544.24 19.86 o -6 10 0 168.89 169.66 7.54 o -5 10 0 28.02 35.58 4.16 o -4 10 0 92.76 87.04 4.28 o -3 10 0 1025.78 1039.70 30.01 o -2 10 0 12.60 22.36 5.71 o -1 10 0 234.26 235.90 14.57 o 0 10 0 199.51 234.38 8.97 o 1 10 0 363.13 371.14 9.58 o 2 10 0 791.47 792.41 17.78 o 3 10 0 367.74 354.30 11.67 o 4 10 0 146.12 148.12 10.81 o 5 10 0 185.97 186.12 10.87 o 6 10 0 191.43 177.33 13.92 o 7 10 0 7.52 10.11 7.38 o -11 11 0 112.91 136.38 13.57 o -10 11 0 147.95 166.58 12.93 o -9 11 0 513.28 501.57 22.15 o -8 11 0 531.20 568.19 25.79 o -7 11 0 518.67 529.24 35.16 o -6 11 0 524.53 550.15 21.99 o -5 11 0 288.26 288.71 18.12 o -4 11 0 235.00 235.07 11.48 o -3 11 0 94.88 100.97 14.08 o -2 11 0 75.38 88.97 6.06 o -1 11 0 679.98 646.15 24.17 o 0 11 0 704.93 733.23 22.69 o 1 11 0 683.62 664.87 28.33 o 2 11 0 249.29 246.10 11.21 o 3 11 0 100.53 85.89 8.77 o 4 11 0 208.18 208.10 10.74 o 5 11 0 133.95 125.58 10.81 o 6 11 0 3.89 7.73 9.48 o -10 12 0 113.82 94.47 14.98 o -9 12 0 165.18 194.21 18.81 o -8 12 0 72.84 89.65 10.02 o -7 12 0 421.18 412.03 19.43 o -6 12 0 331.40 330.63 13.41 o -5 12 0 741.33 788.29 21.75 o -4 12 0 293.22 313.22 14.35 o -3 12 0 1.87 -4.60 5.17 o -2 12 0 153.21 155.16 8.25 o -1 12 0 212.54 235.02 11.96 o 0 12 0 645.01 665.98 23.57 o 1 12 0 239.12 239.45 11.95 o 2 12 0 214.89 218.63 27.98 o 3 12 0 272.75 294.04 14.37 o 4 12 0 341.87 307.61 16.15 o -8 13 0 70.39 80.91 11.66 o -7 13 0 193.10 208.82 13.03 o -6 13 0 474.73 485.66 19.45 o -5 13 0 292.02 266.96 13.31 o -4 13 0 312.14 344.04 15.85 o -3 13 0 170.86 163.25 10.11 o -2 13 0 198.26 180.12 20.84 o -1 13 0 528.94 555.24 23.65 o 0 13 0 363.70 372.95 25.36 o 1 13 0 182.47 159.79 15.94 o 2 13 0 159.44 150.21 15.75 o -6 14 0 105.24 106.29 10.05 o -5 14 0 2.97 -6.32 7.92 o -4 14 0 82.20 72.46 9.08 o -3 14 0 41.47 42.03 10.63 o -2 14 0 352.67 384.36 18.97 o -1 14 0 359.41 377.73 19.55 o 0 14 0 62.44 51.06 10.36 o -1 -14 1 155.10 126.31 9.40 o 0 -14 1 223.91 227.25 12.65 o 1 -14 1 235.99 241.39 13.98 o 2 -14 1 68.71 94.08 10.85 o 3 -14 1 38.85 36.95 6.46 o 4 -14 1 130.30 141.50 11.76 o 5 -14 1 1148.51 1183.88 47.36 o 6 -14 1 270.81 278.55 17.11 o -3 -13 1 460.19 509.88 33.79 o -2 -13 1 208.91 205.00 27.24 o -1 -13 1 655.03 569.23 24.50 o 0 -13 1 447.86 481.05 21.83 o 1 -13 1 134.82 137.58 15.11 o 2 -13 1 91.25 127.84 13.55 o 3 -13 1 39.76 27.67 6.47 o 4 -13 1 657.83 685.36 23.22 o 5 -13 1 194.09 174.23 11.07 o 6 -13 1 57.91 59.61 8.12 o 7 -13 1 206.77 219.50 12.82 o 8 -13 1 142.70 126.90 13.85 o -5 -12 1 162.43 162.31 12.71 o -4 -12 1 150.35 164.13 25.14 o -3 -12 1 109.28 115.10 23.79 o -2 -12 1 349.59 322.46 16.18 o -1 -12 1 324.49 333.46 14.10 o 0 -12 1 66.59 77.89 6.94 o 1 -12 1 437.58 443.91 15.88 o 2 -12 1 483.45 524.32 19.68 o 3 -12 1 135.53 147.70 9.71 o 4 -12 1 197.28 232.83 10.72 o 5 -12 1 60.27 52.45 6.94 o 6 -12 1 336.24 348.51 18.95 o 7 -12 1 460.26 437.93 29.36 o 8 -12 1 198.59 177.53 11.36 o 9 -12 1 161.34 180.16 15.56 o 10 -12 1 114.80 119.28 11.69 o -6 -11 1 79.59 88.88 9.56 o -5 -11 1 316.59 319.68 15.76 o -4 -11 1 185.31 165.15 10.30 o -3 -11 1 271.75 258.76 10.28 o -2 -11 1 655.26 639.02 19.61 o -1 -11 1 297.98 322.49 12.73 o 0 -11 1 417.06 417.24 21.01 o 1 -11 1 428.79 416.23 12.70 o 2 -11 1 196.36 211.62 20.48 o 3 -11 1 71.84 69.76 5.84 o 4 -11 1 507.06 556.53 25.35 o 5 -11 1 228.49 241.45 12.90 o 6 -11 1 57.41 71.04 3.26 o 7 -11 1 467.25 455.33 18.93 o 8 -11 1 586.38 625.79 54.17 o 9 -11 1 774.21 819.66 26.55 o 10 -11 1 339.90 349.29 16.51 o 11 -11 1 213.55 188.31 13.44 o -8 -10 1 26.83 21.30 7.87 o -7 -10 1 203.16 197.16 12.84 o -6 -10 1 96.45 81.14 6.91 o -5 -10 1 225.96 208.79 18.75 o -4 -10 1 78.77 82.44 5.95 o -3 -10 1 337.05 343.95 9.43 o -2 -10 1 1508.04 1462.86 26.99 o -1 -10 1 1436.74 1388.67 25.85 o 0 -10 1 857.65 786.23 17.76 o 1 -10 1 120.21 120.26 5.02 o 2 -10 1 86.62 85.15 6.82 o 3 -10 1 940.42 943.36 21.14 o 4 -10 1 671.65 626.11 22.08 o 5 -10 1 176.74 164.92 5.85 o 6 -10 1 110.42 107.51 8.79 o 7 -10 1 760.02 809.75 24.88 o 8 -10 1 491.00 481.75 22.99 o 9 -10 1 124.76 123.76 7.52 o 10 -10 1 1.99 2.08 4.60 o 11 -10 1 35.36 38.08 9.36 o -9 -9 1 65.64 67.51 10.04 o -8 -9 1 331.91 311.32 14.28 o -7 -9 1 63.64 63.53 5.85 o -6 -9 1 350.34 330.76 12.00 o -5 -9 1 213.17 219.79 8.40 o -4 -9 1 274.72 284.07 7.45 o -3 -9 1 584.09 605.77 12.20 o -2 -9 1 822.29 811.07 15.44 o -1 -9 1 531.03 511.21 11.84 o 0 -9 1 318.63 344.67 8.04 o 1 -9 1 289.77 298.12 8.15 o 2 -9 1 317.86 294.29 7.21 o 3 -9 1 2667.82 2694.93 51.08 o 4 -9 1 797.85 760.95 18.68 o 5 -9 1 26.12 31.69 2.79 o 6 -9 1 134.74 139.82 4.98 o 7 -9 1 116.54 123.45 4.30 o 8 -9 1 1.94 2.72 5.17 o 9 -9 1 20.82 23.78 6.45 o 10 -9 1 17.75 15.59 5.35 o 11 -9 1 231.64 239.36 13.48 o 12 -9 1 567.74 508.17 26.77 o -9 -8 1 450.55 449.56 19.76 o -8 -8 1 747.88 748.89 27.32 o -7 -8 1 354.34 341.38 18.37 o -6 -8 1 1422.33 1337.84 27.17 o -5 -8 1 582.03 563.64 17.46 o -4 -8 1 11.13 17.16 2.26 o -3 -8 1 79.47 85.69 3.30 o -2 -8 1 283.40 296.78 6.04 o -1 -8 1 730.31 764.21 15.99 o 0 -8 1 750.64 715.39 12.37 o 1 -8 1 235.97 213.20 6.13 o 2 -8 1 415.37 433.12 11.04 o 3 -8 1 2900.41 3037.25 62.33 o 4 -8 1 1626.52 1514.41 27.08 o 5 -8 1 1291.09 1245.27 21.00 o 6 -8 1 2653.90 2607.38 61.24 o 7 -8 1 243.92 243.70 6.84 o 8 -8 1 488.50 487.99 10.52 o 9 -8 1 208.72 192.43 6.95 o 10 -8 1 310.64 299.22 13.74 o 11 -8 1 446.44 412.31 23.16 o 12 -8 1 212.02 198.84 16.82 o -10 -7 1 62.24 68.69 9.04 o -9 -7 1 61.26 75.03 8.09 o -8 -7 1 274.67 258.33 13.11 o -7 -7 1 225.77 201.88 9.79 o -6 -7 1 1578.21 1555.56 28.86 o -5 -7 1 22.05 23.62 2.79 o -4 -7 1 248.01 247.98 6.44 o -3 -7 1 1454.87 1475.14 26.53 o -2 -7 1 566.93 539.72 11.60 o -1 -7 1 707.20 687.63 19.46 o 0 -7 1 47.24 41.10 1.71 o 1 -7 1 801.96 792.71 15.24 o 2 -7 1 916.61 910.91 22.68 o 3 -7 1 378.23 389.20 10.18 o 4 -7 1 490.83 472.39 9.14 o 5 -7 1 857.30 875.81 17.26 o 6 -7 1 797.91 840.15 18.45 o 7 -7 1 361.17 345.34 7.07 o 8 -7 1 518.78 518.49 11.07 o 9 -7 1 154.03 155.07 4.95 o 10 -7 1 494.19 470.54 11.73 o 11 -7 1 126.35 129.76 7.91 o 12 -7 1 9.43 22.94 8.04 o 13 -7 1 8.13 16.34 9.39 o -11 -6 1 72.36 56.49 12.29 o -10 -6 1 249.90 255.88 13.22 o -9 -6 1 1124.57 1053.35 38.66 o -8 -6 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