#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:45:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180802 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/33/2013311.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_2013311_Fobs loop_ _publ_author_name 'Munro, Orde Q.' 'Camp, Greville L.' _publ_section_title ; The first phosphite complex of a metalloporphyrin ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m132 _journal_page_last m135 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.132 _cell_angle_gamma 90.000 _cell_length_a 13.7193 _cell_length_b 20.8174 _cell_length_c 17.3901 _exptl_crystal_F_000 2288.00 _reflns_d_resolution_high 0.8416 _cod_data_source_file ln1160Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MNTPPT2B; [Mn(TPP){P(OPh)3}2]SbF6; ROOM TEMP.; P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 620.59 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, 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 96385.77 118956.06 1286.99 o 4 0 0 7936.84 8970.52 105.51 o 6 0 0 104.52 145.25 13.71 o 8 0 0 107.36 95.48 16.97 o 10 0 0 3467.19 3582.67 76.01 o 12 0 0 7.92 9.65 38.55 o 14 0 0 27.96 19.72 26.41 o 16 0 0 14.71 13.08 52.31 o 2 1 0 6572.43 7096.01 119.20 o 3 1 0 38616.37 45807.83 737.45 o 4 1 0 15741.07 19292.53 147.59 o 5 1 0 5745.11 5311.35 51.65 o 6 1 0 13778.67 14469.74 119.23 o 7 1 0 2542.10 2825.74 39.16 o 8 1 0 3822.47 4015.85 50.51 o 9 1 0 2509.70 2336.32 65.11 o 10 1 0 3422.16 3393.40 63.40 o 11 1 0 418.15 372.64 19.27 o 12 1 0 7.32 9.82 27.77 o 13 1 0 15.03 10.24 28.97 o 14 1 0 1.15 16.86 30.83 o 15 1 0 131.55 134.05 21.28 o 16 1 0 10.77 14.18 22.32 o 1 2 0 388.56 632.14 29.84 o 2 2 0 3555.93 4697.38 57.47 o 3 2 0 100064.78 109995.36 1256.94 o 4 2 0 29945.18 32975.88 346.19 o 5 2 0 18764.74 19501.35 215.25 o 6 2 0 12663.13 13234.15 156.84 o 7 2 0 135.50 190.23 16.34 o 8 2 0 266.01 301.20 18.66 o 9 2 0 265.85 346.78 20.82 o 10 2 0 302.51 395.70 23.02 o 11 2 0 175.59 144.44 24.29 o 12 2 0 2324.36 2194.49 66.23 o 13 2 0 0.17 10.16 40.67 o 14 2 0 1355.06 1306.88 39.91 o 15 2 0 0.10 29.79 47.06 o 16 2 0 224.16 225.95 34.03 o 1 3 0 33.88 88.33 6.30 o 2 3 0 10928.37 13484.39 145.97 o 3 3 0 10555.98 10109.64 115.33 o 4 3 0 305.14 296.21 13.33 o 5 3 0 113.18 89.93 12.70 o 6 3 0 5892.53 5422.68 79.14 o 7 3 0 387.98 365.32 17.82 o 8 3 0 3314.10 3607.47 68.22 o 9 3 0 1332.07 1425.30 43.68 o 10 3 0 534.34 510.10 24.84 o 11 3 0 654.78 544.85 27.38 o 12 3 0 110.20 136.23 25.05 o 13 3 0 193.23 115.37 26.41 o 14 3 0 59.95 82.48 27.89 o 15 3 0 225.78 227.01 31.91 o 16 3 0 212.99 213.81 33.90 o 0 4 0 141562.09 164826.09 1778.34 o 1 4 0 3830.23 4293.67 38.87 o 2 4 0 11453.39 13069.31 143.68 o 3 4 0 1163.22 1458.23 32.04 o 4 4 0 131.25 73.89 12.06 o 5 4 0 2112.46 2638.40 48.16 o 6 4 0 117.78 215.20 15.79 o 7 4 0 356.57 369.85 18.33 o 8 4 0 6133.78 5722.48 90.44 o 9 4 0 56.36 48.80 20.23 o 10 4 0 2714.93 2887.59 68.26 o 11 4 0 774.23 635.96 28.61 o 12 4 0 179.01 118.50 25.18 o 13 4 0 35.57 52.06 25.56 o 14 4 0 91.18 92.35 28.52 o 15 4 0 8.27 12.32 49.30 o 16 4 0 58.87 64.75 32.33 o 1 5 0 559.19 183.90 13.59 o 2 5 0 8386.07 9986.24 115.07 o 3 5 0 26.41 30.43 10.88 o 4 5 0 11800.09 12336.81 143.68 o 5 5 0 516.81 310.34 15.45 o 6 5 0 26686.56 27051.35 298.07 o 7 5 0 31.04 7.49 30.01 o 8 5 0 1874.67 2027.66 52.77 o 9 5 0 80.69 114.18 20.44 o 10 5 0 1325.90 1401.68 45.66 o 11 5 0 222.30 247.50 25.10 o 12 5 0 54.83 22.09 41.47 o 13 5 0 178.92 175.34 27.13 o 14 5 0 0.34 60.69 28.36 o 15 5 0 17.20 11.89 47.65 o 0 6 0 1686.90 1394.83 30.77 o 1 6 0 2962.97 2779.98 31.15 o 2 6 0 138.06 41.77 11.00 o 3 6 0 2277.14 2392.09 42.87 o 4 6 0 2650.33 2814.71 49.64 o 5 6 0 35.52 28.14 13.80 o 6 6 0 71.88 60.05 15.79 o 7 6 0 1849.45 1633.73 47.06 o 8 6 0 217.19 245.38 19.51 o 9 6 0 71.53 64.71 20.27 o 10 6 0 1136.40 1103.61 35.13 o 11 6 0 59.98 42.83 23.19 o 12 6 0 2266.16 2543.90 72.45 o 13 6 0 67.98 34.75 26.62 o 14 6 0 775.88 802.50 35.63 o 15 6 0 28.37 7.53 30.18 o 1 7 0 1196.13 903.96 19.28 o 2 7 0 415.67 355.54 13.84 o 3 7 0 1608.59 1668.44 37.12 o 4 7 0 4510.91 3943.25 62.59 o 5 7 0 4893.67 4989.10 76.14 o 6 7 0 3033.89 3044.94 60.48 o 7 7 0 848.79 736.18 24.93 o 8 7 0 4588.58 4564.78 80.92 o 9 7 0 162.75 127.81 21.08 o 10 7 0 1583.24 1482.39 47.78 o 11 7 0 761.18 521.36 28.74 o 12 7 0 89.23 10.79 43.08 o 13 7 0 246.30 222.78 28.44 o 14 7 0 17.39 7.24 28.95 o 15 7 0 1.80 12.27 49.14 o 0 8 0 13856.90 14327.77 163.36 o 1 8 0 225.75 250.98 9.04 o 2 8 0 22177.70 20062.62 222.40 o 3 8 0 528.70 377.63 14.85 o 4 8 0 2953.86 2895.84 54.00 o 5 8 0 1455.30 1989.57 48.20 o 6 8 0 747.94 812.57 25.65 o 7 8 0 14.94 19.21 29.58 o 8 8 0 393.17 405.27 22.26 o 9 8 0 3112.27 2844.29 68.22 o 10 8 0 400.93 451.44 26.75 o 11 8 0 31.26 10.28 41.18 o 12 8 0 141.89 166.45 26.75 o 13 8 0 39.12 58.53 26.20 o 14 8 0 0.58 29.67 47.23 o 15 8 0 223.65 218.80 32.80 o 1 9 0 2393.07 2711.08 35.38 o 2 9 0 533.22 549.08 17.14 o 3 9 0 247.51 514.08 17.44 o 4 9 0 8918.61 9341.30 121.67 o 5 9 0 11041.01 11018.33 141.35 o 6 9 0 8182.66 8461.65 118.20 o 7 9 0 2827.03 2492.09 59.55 o 8 9 0 547.28 561.44 23.57 o 9 9 0 0.25 9.31 37.24 o 10 9 0 155.67 119.68 24.59 o 11 9 0 480.01 627.50 29.79 o 12 9 0 209.85 249.87 28.31 o 13 9 0 170.09 168.44 28.99 o 14 9 0 2.21 12.19 48.80 o 15 9 0 0.16 40.67 31.32 o 0 10 0 8092.79 8627.89 111.39 o 1 10 0 2802.34 3021.96 38.69 o 2 10 0 3076.14 3268.86 58.19 o 3 10 0 3992.39 4762.59 75.08 o 4 10 0 6562.21 6147.98 91.33 o 5 10 0 1146.47 1192.95 38.30 o 6 10 0 1586.40 1288.77 40.67 o 7 10 0 206.06 169.33 19.89 o 8 10 0 319.63 307.55 24.21 o 9 10 0 111.12 86.93 23.78 o 10 10 0 1.41 9.44 37.75 o 11 10 0 733.01 748.54 32.88 o 12 10 0 28.58 6.86 27.42 o 13 10 0 14.42 11.51 46.13 o 14 10 0 587.99 697.84 37.54 o 1 11 0 1294.23 1440.79 29.32 o 2 11 0 1020.03 900.68 26.83 o 3 11 0 2.58 6.73 26.92 o 4 11 0 1456.19 1813.22 49.47 o 5 11 0 1.17 7.58 30.34 o 6 11 0 4536.58 4957.53 85.91 o 7 11 0 551.46 496.73 23.11 o 8 11 0 719.03 692.93 27.55 o 9 11 0 1228.92 1270.15 38.77 o 10 11 0 209.41 215.71 26.37 o 11 11 0 1442.77 1305.36 40.63 o 12 11 0 5.61 6.81 27.21 o 13 11 0 162.51 88.28 30.64 o 14 11 0 2.63 12.91 51.59 o 0 12 0 6278.34 5245.31 82.15 o 1 12 0 4231.20 4489.57 52.78 o 2 12 0 6218.13 6338.98 95.10 o 3 12 0 2420.64 2944.00 61.58 o 4 12 0 32.31 17.48 17.35 o 5 12 0 1048.77 1382.77 42.11 o 6 12 0 345.31 493.93 23.23 o 7 12 0 1059.70 1230.79 39.61 o 8 12 0 31.79 9.06 36.27 o 9 12 0 67.94 50.24 24.08 o 10 12 0 368.01 354.44 28.31 o 11 12 0 445.74 421.65 29.79 o 12 12 0 0.22 12.15 48.67 o 13 12 0 12.41 22.22 31.06 o 14 12 0 98.32 90.31 33.18 o 1 13 0 371.12 376.04 32.57 o 2 13 0 2509.51 2857.03 62.34 o 3 13 0 7000.97 6398.31 99.37 o 4 13 0 192.77 327.10 21.50 o 5 13 0 4231.54 4432.23 81.81 o 6 13 0 30.15 9.01 36.10 o 7 13 0 181.39 182.53 23.78 o 8 13 0 66.20 109.70 23.49 o 9 13 0 1.77 9.69 38.72 o 10 13 0 32.61 62.17 25.73 o 11 13 0 86.78 145.46 28.48 o 12 13 0 0.82 12.19 48.80 o 13 13 0 8.49 7.79 31.15 o 0 14 0 1084.72 1234.26 39.36 o 1 14 0 4699.13 4810.38 59.54 o 2 14 0 506.07 634.69 23.70 o 3 14 0 898.10 844.65 27.25 o 4 14 0 91.46 110.92 19.98 o 5 14 0 687.87 781.04 28.40 o 6 14 0 1014.52 1095.19 35.97 o 7 14 0 86.09 90.61 24.33 o 8 14 0 1.36 9.73 38.89 o 9 14 0 382.59 450.55 28.23 o 10 14 0 325.55 319.02 28.44 o 11 14 0 79.04 117.23 28.86 o 12 14 0 564.38 741.89 37.24 o 13 14 0 49.20 27.81 53.20 o 1 15 0 1253.51 1038.89 122.35 o 2 15 0 180.23 138.86 22.26 o 3 15 0 2026.87 2474.11 64.03 o 4 15 0 99.52 73.43 23.45 o 5 15 0 515.81 658.10 28.23 o 6 15 0 715.51 644.09 29.37 o 7 15 0 549.44 559.62 28.61 o 8 15 0 4.03 21.29 39.78 o 9 15 0 133.54 146.39 26.37 o 10 15 0 0.39 11.00 43.97 o 11 15 0 470.10 442.51 33.86 o 12 15 0 6.00 13.29 53.20 o 0 16 0 4202.08 4194.64 82.65 o 1 16 0 975.27 798.47 269.84 o 2 16 0 2131.75 2408.51 65.73 o 3 16 0 28.25 11.22 44.82 o 4 16 0 785.93 876.18 29.88 o 5 16 0 13.87 22.85 23.40 o 6 16 0 240.60 169.54 25.48 o 7 16 0 26.26 68.65 24.38 o 8 16 0 507.88 521.40 30.47 o 9 16 0 23.23 57.98 26.15 o 10 16 0 65.39 11.85 47.36 o 11 16 0 304.70 274.20 31.99 o 12 16 0 121.40 149.56 31.40 o 1 17 0 1632.99 1526.45 789.36 o 2 17 0 344.45 262.69 29.84 o 3 17 0 5520.12 5932.02 106.61 o 4 17 0 259.77 275.00 27.25 o 5 17 0 1588.78 1676.86 53.58 o 6 17 0 1144.96 1169.76 37.12 o 7 17 0 2.46 10.03 40.08 o 8 17 0 15.69 6.56 26.15 o 9 17 0 37.50 30.39 48.58 o 10 17 0 2.95 12.06 48.33 o 11 17 0 116.46 108.39 32.25 o 0 18 0 1364.29 1336.17 42.28 o 1 18 0 5586.24 4699.95 926.94 o 2 18 0 1535.88 1345.52 42.32 o 3 18 0 1197.68 1090.49 38.89 o 4 18 0 30.96 10.24 40.88 o 5 18 0 126.94 44.65 26.96 o 6 18 0 300.31 331.76 28.10 o 7 18 0 32.57 10.83 43.25 o 8 18 0 593.66 662.96 33.35 o 9 18 0 153.76 171.99 30.94 o 10 18 0 9.84 13.08 52.31 o 11 18 0 32.46 29.62 32.84 o 1 19 0 1120.93 904.49 453.41 o 2 19 0 303.32 401.16 30.98 o 3 19 0 767.89 907.84 34.96 o 4 19 0 216.77 177.62 28.44 o 5 19 0 134.81 108.05 27.42 o 6 19 0 49.13 31.49 26.49 o 7 19 0 261.04 312.88 30.89 o 8 19 0 84.35 157.56 29.54 o 9 19 0 574.08 578.79 36.14 o 10 19 0 76.23 108.22 32.29 o 0 20 0 1842.76 2067.99 59.84 o 1 20 0 72.46 14.75 40.52 o 2 20 0 27.34 11.26 44.99 o 3 20 0 3.12 11.17 44.73 o 4 20 0 815.11 902.76 35.21 o 5 20 0 316.59 337.98 32.12 o 6 20 0 933.79 833.14 36.10 o 7 20 0 65.50 49.90 29.07 o 8 20 0 134.20 128.95 30.68 o 9 20 0 10.65 12.87 51.38 o 1 21 0 211.36 157.92 89.59 o 2 21 0 203.38 120.36 28.48 o 3 21 0 635.69 738.72 34.53 o 4 21 0 142.54 124.34 30.51 o 5 21 0 1219.60 1504.27 45.28 o 6 21 0 116.50 106.99 31.91 o 7 21 0 64.02 81.17 31.70 o 8 21 0 39.43 12.27 49.05 o 0 22 0 308.77 296.63 30.98 o 1 22 0 199.95 161.68 91.44 o 2 22 0 268.53 204.92 30.18 o 3 22 0 596.89 675.70 35.72 o 4 22 0 113.44 76.18 30.22 o 5 22 0 1.55 12.27 49.18 o 6 22 0 128.96 122.01 31.15 o 7 22 0 81.66 12.87 51.42 o 1 23 0 4.22 13.02 36.68 o 2 23 0 0.51 12.15 48.54 o 3 23 0 53.98 12.53 50.11 o 4 23 0 89.35 137.16 30.60 o 5 23 0 12.74 12.36 49.35 o 0 24 0 0.91 11.93 47.82 o 1 24 0 88.50 94.47 21.28 o 2 24 0 81.08 51.72 30.18 o 3 24 0 0.73 12.74 50.91 o -15 0 1 1073.93 1048.05 39.44 o -13 0 1 821.18 753.96 31.19 o -11 0 1 43.13 102.63 23.62 o -9 0 1 2079.19 1983.81 53.75 o -7 0 1 8.89 6.64 26.66 o -5 0 1 2933.74 2964.61 49.18 o -3 0 1 1636.49 1073.48 25.86 o 3 0 1 1935.22 2089.83 35.30 o 5 0 1 5063.60 5083.30 70.38 o 7 0 1 44.12 71.78 14.85 o 9 0 1 8775.95 9691.55 134.33 o 11 0 1 6192.41 6729.65 112.70 o 13 0 1 72.56 64.67 26.54 o 15 0 1 11.56 11.89 47.61 o -16 1 1 85.56 94.47 22.19 o -15 1 1 0.73 12.04 34.07 o -14 1 1 335.69 319.49 20.75 o -13 1 1 215.26 180.85 28.08 o -12 1 1 586.11 525.35 20.56 o -11 1 1 2476.49 2104.82 50.40 o -10 1 1 12.19 9.35 26.45 o -9 1 1 6117.68 6766.03 73.42 o -8 1 1 177.15 210.99 49.96 o -7 1 1 13029.71 15169.23 153.88 o -6 1 1 9410.93 9354.37 83.18 o -5 1 1 14788.85 16303.65 129.28 o -4 1 1 4699.01 5484.28 50.57 o -3 1 1 71648.16 71623.50 610.01 o -2 1 1 1128.66 1183.35 131.75 o -1 1 1 2283.06 3333.46 30.02 o 1 1 1 25912.48 30668.11 187.85 o 2 1 1 544.71 600.16 75.71 o 3 1 1 84.24 215.63 41.03 o 4 1 1 593.02 797.36 45.47 o 5 1 1 6365.74 6425.48 59.47 o 6 1 1 1969.05 2264.40 32.66 o 7 1 1 5712.96 5666.00 59.82 o 8 1 1 448.46 495.71 32.27 o 9 1 1 285.93 362.44 15.35 o 10 1 1 1832.37 1692.99 34.82 o 11 1 1 2.34 37.26 22.47 o 12 1 1 286.29 311.11 18.79 o 13 1 1 120.75 129.81 18.21 o 14 1 1 505.28 467.72 22.34 o 15 1 1 55.65 22.96 25.19 o 16 1 1 213.06 182.39 23.46 o -16 2 1 26.01 69.45 30.77 o -15 2 1 19.66 30.22 29.29 o -14 2 1 0.28 11.30 45.20 o -13 2 1 164.48 165.77 26.20 o -12 2 1 13.84 25.39 38.89 o -11 2 1 1132.62 1148.01 38.00 o -10 2 1 397.34 366.00 23.49 o -9 2 1 444.34 561.94 22.98 o -8 2 1 431.28 461.39 20.23 o -7 2 1 395.92 319.31 17.56 o -6 2 1 47.84 29.41 13.97 o -5 2 1 2824.31 3852.26 58.78 o -4 2 1 40536.68 44166.58 458.34 o -3 2 1 385137.78 425541.41 4422.58 o -2 2 1 1488.04 1740.25 29.88 o -1 2 1 91163.95 98549.00 920.49 o 0 2 1 5286.80 5369.91 70.61 o 1 2 1 28307.94 31542.70 283.59 o 2 2 1 7079.95 6006.67 70.89 o 3 2 1 6197.39 7215.24 85.87 o 4 2 1 2151.74 1885.50 37.33 o 5 2 1 1144.32 1125.07 31.32 o 6 2 1 4200.23 4354.45 67.84 o 7 2 1 6251.22 6780.69 96.28 o 8 2 1 1317.10 1566.91 46.43 o 9 2 1 613.63 780.41 24.72 o 10 2 1 3.21 9.10 36.40 o 11 2 1 7.46 9.44 37.84 o 12 2 1 180.59 157.01 25.39 o 13 2 1 50.16 70.00 25.31 o 14 2 1 32.82 68.69 26.83 o 15 2 1 165.65 188.54 30.85 o 16 2 1 73.71 82.53 31.61 o -16 3 1 0.64 12.48 49.98 o -15 3 1 3.07 11.98 47.82 o -14 3 1 91.97 121.63 27.81 o -13 3 1 267.90 235.26 27.34 o -12 3 1 439.13 583.32 28.36 o -11 3 1 183.99 161.71 24.72 o -10 3 1 1002.30 918.50 28.36 o -9 3 1 9666.52 10225.48 140.51 o -8 3 1 7462.19 6847.60 102.12 o -7 3 1 5765.26 6766.68 96.83 o -6 3 1 18315.95 20159.02 226.97 o -5 3 1 585.20 752.43 22.94 o -4 3 1 14826.63 19803.14 215.71 o -3 3 1 839.39 2327.21 39.66 o -2 3 1 303.91 216.18 10.79 o -1 3 1 1613.21 2816.37 29.86 o 0 3 1 2178.74 2872.46 63.63 o 1 3 1 20100.79 21398.88 229.97 o 2 3 1 36.73 41.18 9.99 o 3 3 1 44930.32 48537.96 499.39 o 4 3 1 4633.24 4100.94 59.76 o 5 3 1 3654.41 2730.41 48.58 o 6 3 1 1686.83 1633.44 40.59 o 7 3 1 2277.30 2404.32 52.10 o 8 3 1 1286.90 1238.75 38.26 o 9 3 1 1326.10 1315.31 41.26 o 10 3 1 669.00 621.74 27.59 o 11 3 1 866.05 889.34 30.30 o 12 3 1 92.82 53.49 25.44 o 13 3 1 1.81 10.28 41.05 o 14 3 1 674.09 585.90 34.07 o 15 3 1 25.26 11.98 47.99 o 16 3 1 18.52 12.74 51.00 o -16 4 1 0.31 7.70 30.81 o -15 4 1 507.55 461.09 34.87 o -14 4 1 203.44 204.50 29.24 o -13 4 1 19.96 6.52 26.15 o -12 4 1 5.49 9.95 39.82 o -11 4 1 0.28 5.76 23.02 o -10 4 1 231.97 182.66 23.40 o -9 4 1 2996.38 3129.37 68.94 o -8 4 1 127.50 169.29 19.47 o -7 4 1 16440.86 17171.77 202.38 o -6 4 1 11202.13 11654.42 143.05 o -5 4 1 9278.26 10070.75 123.03 o -4 4 1 8366.95 10327.81 122.27 o -3 4 1 9946.64 10383.42 119.64 o -2 4 1 7208.01 7084.85 84.43 o -1 4 1 38770.98 41860.35 388.13 o 0 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