#------------------------------------------------------------------------------ #$Date: 2020-06-22 14:35:01 +0300 (Mon, 22 Jun 2020) $ #$Revision: 253313 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/21/2022165.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_2022165 _cell_angle_alpha 90.000 _cell_angle_beta 95.920 _cell_angle_gamma 90.000 _cell_length_a 9.5189 _cell_length_b 14.2450 _cell_length_c 23.4079 _exptl_crystal_F_000 1448.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file oc3002Isup2.hkl _cod_data_source_block I _shelx_title ' 14 in P2(1)/n [Mn(3+)Cl(5,10,15,20-tetra-3-pyridinyl-21H,23H-Porp' _shelx_refln_list_code 4 _shelx_f_calc_maximum 365.44 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 102768.42 106165.31 189.43 o 4 0 0 13036.10 13387.15 96.94 o 6 0 0 923.43 1108.57 51.16 o 8 0 0 1588.53 1614.53 71.06 o 10 0 0 16.59 11.37 15.63 o 2 1 0 15516.75 16237.62 73.64 o 3 1 0 5194.29 5614.45 38.16 o 4 1 0 645.18 708.69 15.98 o 5 1 0 6063.67 6001.21 73.86 o 6 1 0 170.12 176.11 6.43 o 7 1 0 10.38 17.05 9.04 o 8 1 0 19.30 24.49 25.58 o 9 1 0 312.89 337.72 26.62 o 10 1 0 87.07 106.64 17.76 o 11 1 0 12.90 17.05 17.05 o 1 2 0 2394.22 2469.86 33.40 o 2 2 0 2048.85 1902.58 28.70 o 3 2 0 1737.12 1749.80 25.10 o 4 2 0 4905.35 4878.15 41.88 o 5 2 0 1093.47 1152.45 32.65 o 6 2 0 770.49 811.27 30.15 o 7 2 0 21.37 21.76 3.89 o 8 2 0 114.48 143.36 36.24 o 9 2 0 205.45 251.56 34.11 o 10 2 0 82.69 130.75 28.42 o 11 2 0 0.01 4.26 19.90 o 1 3 0 247.80 291.53 10.05 o 2 3 0 16777.51 17483.00 82.15 o 3 3 0 1186.90 1134.81 21.30 o 4 3 0 55.63 112.18 9.74 o 5 3 0 836.97 800.16 39.79 o 6 3 0 435.94 449.11 32.69 o 7 3 0 122.72 146.39 21.32 o 8 3 0 185.59 153.49 25.58 o 9 3 0 593.96 612.55 49.74 o 10 3 0 256.47 278.56 38.37 o 11 3 0 149.28 196.13 34.11 o 0 4 0 13175.58 13582.80 68.22 o 1 4 0 1390.74 1431.94 24.12 o 2 4 0 1318.64 1302.68 25.12 o 3 4 0 2228.31 2177.83 20.89 o 4 4 0 148.88 143.92 6.75 o 5 4 0 861.45 965.02 42.64 o 6 4 0 50.12 82.43 17.05 o 7 4 0 0.44 1.42 11.37 o 8 4 0 470.88 403.63 36.95 o 9 4 0 447.53 453.12 23.65 o 10 4 0 15.58 45.86 16.34 o 1 5 0 866.30 747.13 16.30 o 2 5 0 1311.69 1382.99 28.14 o 3 5 0 2371.72 2083.79 37.18 o 4 5 0 1426.15 1381.39 22.03 o 5 5 0 4.67 10.30 9.24 o 6 5 0 8.60 18.48 5.28 o 7 5 0 119.80 101.37 11.37 o 8 5 0 6.26 13.19 12.08 o 9 5 0 32.07 16.64 10.66 o 10 5 0 40.41 22.74 18.48 o 0 6 0 59.20 119.38 8.53 o 1 6 0 2692.44 2971.66 35.53 o 2 6 0 9390.03 9167.18 90.25 o 3 6 0 56.44 89.54 14.21 o 4 6 0 348.22 341.10 25.58 o 5 6 0 810.44 815.95 18.03 o 6 6 0 207.17 202.32 11.30 o 7 6 0 101.46 80.70 8.76 o 8 6 0 668.84 636.82 23.40 o 9 6 0 95.24 119.38 25.58 o 10 6 0 350.53 388.00 44.06 o 1 7 0 1726.78 2194.40 56.85 o 2 7 0 4.37 9.47 12.08 o 3 7 0 9.47 44.06 12.79 o 4 7 0 56.45 68.22 12.79 o 5 7 0 95.03 78.17 15.63 o 6 7 0 1422.80 1383.45 25.77 o 7 7 0 516.05 471.39 27.00 o 8 7 0 549.56 658.03 49.74 o 9 7 0 358.87 390.84 41.22 o 10 7 0 132.70 108.01 27.00 o 0 8 0 6149.35 6107.07 66.80 o 1 8 0 93.38 156.34 18.48 o 2 8 0 5589.88 5081.94 59.69 o 3 8 0 120.78 160.60 19.90 o 4 8 0 99.98 83.85 14.21 o 5 8 0 243.39 254.40 25.58 o 6 8 0 5.68 12.79 12.79 o 7 8 0 603.89 673.67 46.90 o 8 8 0 38.82 35.53 17.05 o 9 8 0 0.80 -18.48 21.32 o 1 9 0 488.04 454.55 16.56 o 2 9 0 1584.38 1516.87 31.55 o 3 9 0 1306.30 1227.66 31.00 o 4 9 0 972.97 1031.82 49.74 o 5 9 0 45.28 34.11 12.79 o 6 9 0 1554.14 1530.68 68.22 o 7 9 0 289.09 281.41 32.69 o 8 9 0 40.38 27.00 15.63 o 9 9 0 3.67 -7.11 15.63 o 0 10 0 1932.39 1661.43 61.11 o 1 10 0 1225.22 1092.93 26.47 o 2 10 0 2963.77 2914.96 81.01 o 3 10 0 4825.88 4782.18 62.28 o 4 10 0 1687.41 1774.07 41.32 o 5 10 0 550.71 524.44 39.79 o 6 10 0 759.91 794.47 51.16 o 7 10 0 156.18 176.23 27.00 o 8 10 0 32.48 15.63 15.63 o 9 10 0 4.55 11.37 15.63 o 1 11 0 725.93 715.16 27.00 o 2 11 0 98.26 136.44 21.32 o 3 11 0 523.51 482.71 20.76 o 4 11 0 14.97 14.10 7.82 o 5 11 0 319.29 302.24 22.03 o 6 11 0 692.79 748.99 51.16 o 7 11 0 33.80 35.53 17.05 o 8 11 0 4.73 35.53 18.48 o 0 12 0 744.32 785.95 46.90 o 1 12 0 17.44 31.27 14.21 o 2 12 0 20.45 14.21 12.79 o 3 12 0 1223.99 1189.58 59.69 o 4 12 0 541.21 559.27 41.93 o 5 12 0 666.25 722.43 30.38 o 6 12 0 60.58 77.21 12.88 o 7 12 0 183.98 243.03 34.11 o 1 13 0 1264.10 1132.72 41.70 o 2 13 0 723.20 645.24 45.48 o 3 13 0 1.67 19.90 18.48 o 4 13 0 703.28 702.18 30.56 o 5 13 0 499.08 517.33 45.48 o 6 13 0 428.38 444.85 44.06 o 7 13 0 537.35 616.82 52.59 o 0 14 0 571.66 561.39 45.48 o 1 14 0 7.03 -10.92 10.92 o 2 14 0 5.42 0.00 12.79 o 3 14 0 2.44 -4.26 12.79 o 4 14 0 8.20 2.84 12.79 o 5 14 0 488.33 481.80 45.48 o 6 14 0 128.61 133.60 27.00 o 1 15 0 258.51 226.51 31.98 o 2 15 0 144.62 99.49 22.74 o 3 15 0 22.43 -17.05 17.05 o 4 15 0 709.93 790.21 58.27 o 5 15 0 21.04 44.06 21.32 o 0 16 0 34.76 61.11 18.48 o 1 16 0 22.62 10.02 10.52 o 2 16 0 376.72 355.51 28.14 o 3 16 0 258.08 316.94 38.37 o -11 0 1 57.56 62.53 24.16 o -9 0 1 70.72 73.90 19.90 o -7 0 1 53.27 69.64 18.48 o -5 0 1 25.97 103.75 15.63 o -3 0 1 7175.10 7676.23 63.29 o 3 0 1 18168.18 18324.89 129.33 o 5 0 1 46.78 55.43 11.37 o 7 0 1 76.08 81.01 18.48 o 9 0 1 102.44 137.86 25.58 o 11 0 1 4.61 14.21 19.90 o -11 1 1 8.15 6.40 12.06 o -10 1 1 488.95 485.21 33.40 o -9 1 1 155.64 129.13 21.32 o -8 1 1 1265.77 1275.26 45.22 o -7 1 1 10.95 7.20 7.85 o -6 1 1 238.41 218.30 14.27 o -5 1 1 2820.42 2791.59 37.58 o -4 1 1 5205.57 4910.60 41.92 o -3 1 1 652.69 682.61 13.74 o -2 1 1 8056.45 8510.38 46.15 o 2 1 1 4184.92 4557.11 28.10 o 3 1 1 1819.79 1909.32 22.38 o 4 1 1 1685.70 1560.39 32.00 o 5 1 1 1734.85 1629.73 38.68 o 6 1 1 318.23 294.91 19.09 o 7 1 1 169.18 174.04 17.05 o 8 1 1 4797.49 4831.34 85.92 o 9 1 1 457.32 412.90 35.53 o 10 1 1 447.77 441.21 31.64 o 11 1 1 35.01 14.21 18.48 o -11 2 1 78.78 113.70 28.42 o -10 2 1 352.52 356.73 41.22 o -9 2 1 271.48 310.14 26.07 o -8 2 1 170.94 181.40 18.57 o -7 2 1 44.45 39.63 5.00 o -6 2 1 939.78 979.76 33.66 o -5 2 1 2722.89 2355.44 46.72 o -4 2 1 2565.34 2490.87 32.00 o -3 2 1 1853.38 1538.34 20.95 o -2 2 1 8205.14 8147.30 56.79 o -1 2 1 1122.52 1063.59 24.16 o 1 2 1 1.21 9.47 4.13 o 2 2 1 14189.21 14833.63 80.77 o 3 2 1 3576.97 3464.68 34.93 o 4 2 1 701.36 651.26 18.01 o 5 2 1 845.60 817.40 34.11 o 6 2 1 679.76 609.80 27.13 o 7 2 1 94.91 74.04 14.92 o 8 2 1 995.39 953.65 56.85 o 9 2 1 701.83 896.80 58.27 o 10 2 1 1243.72 1124.20 69.64 o 11 2 1 108.52 135.31 16.34 o -11 3 1 11.24 48.32 22.74 o -10 3 1 11.67 18.48 15.63 o -9 3 1 0.69 36.95 19.90 o -8 3 1 1674.06 1635.85 72.48 o -7 3 1 80.29 99.49 19.90 o -6 3 1 4916.31 4916.07 105.17 o -5 3 1 3736.20 4046.27 86.70 o -4 3 1 4050.79 4066.27 45.03 o -3 3 1 1.05 4.83 4.15 o -2 3 1 486.82 541.55 15.07 o -1 3 1 644.69 594.30 31.98 o 0 3 1 753.63 751.84 17.05 o 1 3 1 59.28 62.83 5.02 o 2 3 1 3164.26 2933.80 22.48 o 3 3 1 193.26 209.52 6.78 o 4 3 1 2651.08 2780.40 27.57 o 5 3 1 4378.59 4583.50 90.96 o 6 3 1 2619.95 2552.55 76.75 o 7 3 1 49.57 22.74 11.37 o 8 3 1 1539.92 1556.26 71.06 o 9 3 1 1311.56 1350.18 72.48 o 10 3 1 80.27 113.01 13.93 o 11 3 1 68.54 18.48 18.48 o -10 4 1 4.97 7.70 8.59 o -9 4 1 406.57 429.21 41.22 o -8 4 1 297.55 285.67 32.69 o -7 4 1 1562.57 1551.99 66.80 o -6 4 1 433.01 400.79 32.69 o -5 4 1 7504.50 7708.81 122.23 o -4 4 1 472.92 463.32 27.00 o -3 4 1 8501.10 8478.66 37.56 o -2 4 1 0.21 6.00 4.44 o -1 4 1 34571.44 35511.82 157.76 o 0 4 1 2016.41 1835.02 29.14 o 1 4 1 7476.50 7998.84 88.83 o 2 4 1 664.72 669.67 10.44 o 3 4 1 1699.36 1606.14 27.10 o 4 4 1 1727.03 1558.73 24.54 o 5 4 1 123.37 92.17 7.82 o 6 4 1 96.77 102.33 9.68 o 7 4 1 1460.74 1367.83 34.17 o 8 4 1 62.82 63.49 16.34 o 9 4 1 737.32 786.31 53.30 o 10 4 1 387.54 394.38 23.89 o -10 5 1 40.08 38.37 18.48 o -9 5 1 42.53 59.17 22.03 o -8 5 1 856.83 824.91 46.90 o -7 5 1 166.40 177.08 14.88 o -6 5 1 2335.12 2170.27 35.83 o -5 5 1 1390.70 1432.35 25.15 o -4 5 1 1072.45 1064.37 16.95 o -3 5 1 531.68 681.01 22.11 o -2 5 1 12933.79 12953.37 87.43 o -1 5 1 261.19 307.74 11.27 o 0 5 1 2743.36 2535.61 22.53 o 1 5 1 1384.20 1418.10 21.03 o 2 5 1 1354.26 1482.47 20.80 o 3 5 1 35.93 26.34 5.46 o 4 5 1 1522.17 1585.52 24.85 o 5 5 1 7283.25 7416.35 66.09 o 6 5 1 5531.28 5359.60 81.72 o 7 5 1 19.35 33.69 7.10 o 8 5 1 194.54 217.74 44.06 o 9 5 1 78.74 101.09 29.85 o 10 5 1 422.49 386.58 44.06 o -10 6 1 0.14 24.16 21.32 o -9 6 1 14.28 -9.95 12.79 o -8 6 1 43.73 29.06 7.31 o -7 6 1 1668.34 1584.79 32.49 o -6 6 1 1.47 0.71 3.92 o -5 6 1 739.97 774.87 38.37 o -4 6 1 1085.62 1114.25 45.48 o -3 6 1 11704.86 12209.88 137.86 o -2 6 1 2653.74 3055.53 44.25 o -1 6 1 12254.77 12364.44 73.56 o 0 6 1 5020.88 5156.09 46.19 o 1 6 1 39.88 93.16 15.63 o 2 6 1 1818.61 1796.05 23.88 o 3 6 1 116.44 94.58 9.04 o 4 6 1 1347.84 1347.34 48.32 o 5 6 1 2641.05 2601.78 43.35 o 6 6 1 621.04 603.47 21.32 o 7 6 1 311.62 355.52 17.00 o 8 6 1 61.17 61.77 17.05 o 9 6 1 248.83 244.45 34.11 o 10 6 1 61.93 19.90 15.63 o -10 7 1 2.29 15.63 19.90 o -9 7 1 2.20 18.48 17.05 o -8 7 1 1905.39 1941.41 83.85 o -7 7 1 33.74 29.85 5.39 o -6 7 1 2485.43 2420.21 31.44 o -5 7 1 685.83 693.57 39.79 o -4 7 1 103.15 93.80 15.63 o -3 7 1 3813.11 4023.53 83.85 o -2 7 1 10402.05 10098.12 76.47 o -1 7 1 4202.98 4393.06 81.01 o 0 7 1 39.48 35.53 5.68 o 1 7 1 119.63 165.08 8.39 o 2 7 1 2092.60 2168.81 56.85 o 3 7 1 2512.29 2538.34 63.96 o 4 7 1 78.78 88.12 14.21 o 5 7 1 389.20 400.79 29.85 o 6 7 1 943.82 894.20 22.75 o 7 7 1 236.09 258.70 13.98 o 8 7 1 895.47 935.18 58.27 o 9 7 1 84.23 73.90 21.32 o 10 7 1 1341.19 1507.94 83.85 o -9 8 1 3.88 -22.74 22.74 o -8 8 1 175.19 142.12 25.58 o -7 8 1 1310.33 1272.01 65.38 o -6 8 1 73.52 66.80 17.05 o -5 8 1 136.58 122.23 19.90 o -4 8 1 756.78 800.16 42.64 o -3 8 1 258.30 200.76 29.85 o -2 8 1 2793.62 2982.05 44.34 o -1 8 1 373.43 372.37 25.58 o 0 8 1 567.37 598.49 18.67 o 1 8 1 3166.62 3257.48 73.90 o 2 8 1 3823.24 3663.55 45.21 o 3 8 1 32.57 36.95 11.37 o 4 8 1 144.49 135.02 17.05 o 5 8 1 305.06 298.46 27.00 o 6 8 1 1039.06 1027.56 54.01 o 7 8 1 307.52 312.67 34.11 o 8 8 1 283.67 277.14 34.11 o 9 8 1 98.08 95.22 21.32 o -9 9 1 0.47 -18.48 18.48 o -8 9 1 568.24 518.75 45.48 o -7 9 1 0.13 4.26 12.79 o -6 9 1 1514.34 1594.63 69.64 o -5 9 1 699.07 713.46 44.06 o -4 9 1 420.32 417.84 32.69 o -3 9 1 1512.88 1397.30 33.80 o -2 9 1 553.88 547.99 19.90 o -1 9 1 996.85 1001.16 34.82 o 0 9 1 1380.55 1428.46 26.21 o 1 9 1 343.55 327.02 18.48 o 2 9 1 0.85 5.56 4.94 o 3 9 1 1162.63 1037.94 27.87 o 4 9 1 199.06 177.66 21.32 o 5 9 1 36.36 7.11 11.37 o 6 9 1 60.20 68.22 17.05 o 7 9 1 48.17 45.48 17.05 o 8 9 1 1.49 2.84 12.79 o 9 9 1 188.23 201.82 32.69 o -9 10 1 42.87 42.64 19.90 o -8 10 1 26.36 45.48 19.90 o -7 10 1 155.54 206.08 29.85 o -6 10 1 2460.62 2585.24 90.96 o -5 10 1 17.19 21.32 14.21 o -4 10 1 1025.21 1002.38 31.73 o -3 10 1 385.89 411.00 19.72 o -2 10 1 18.01 34.11 14.21 o -1 10 1 84.44 125.85 9.87 o 0 10 1 2.16 -6.29 6.82 o 1 10 1 4.35 -0.39 6.40 o 2 10 1 5234.25 5143.47 105.17 o 3 10 1 395.23 408.89 29.14 o 4 10 1 466.88 474.69 35.53 o 5 10 1 495.32 463.32 36.95 o 6 10 1 285.33 308.41 34.11 o 7 10 1 193.11 227.40 31.27 o 8 10 1 18.02 1.42 14.21 o 9 10 1 73.86 66.80 24.16 o -8 11 1 358.27 326.89 38.37 o -7 11 1 100.48 144.97 27.00 o -6 11 1 390.09 373.79 36.95 o -5 11 1 622.31 585.24 26.64 o -4 11 1 16.02 23.81 7.31 o -3 11 1 150.58 187.70 13.93 o -2 11 1 619.07 660.88 41.22 o -1 11 1 76.05 82.53 8.59 o 0 11 1 16.73 29.85 9.04 o 1 11 1 489.74 496.94 19.72 o 2 11 1 645.42 615.40 39.79 o 3 11 1 1227.35 1226.43 32.69 o 4 11 1 820.68 757.34 27.29 o 5 11 1 628.18 660.88 45.48 o 6 11 1 759.82 784.52 52.59 o 7 11 1 557.06 581.29 48.32 o 8 11 1 765.46 805.84 59.69 o -7 12 1 902.95 898.22 62.53 o -6 12 1 36.63 37.86 10.52 o -5 12 1 3077.31 3300.37 169.13 o -4 12 1 74.90 59.14 13.50 o -3 12 1 1626.79 1664.27 69.64 o -2 12 1 1532.28 1533.52 66.80 o -1 12 1 41.52 25.58 11.37 o 0 12 1 138.32 163.30 26.29 o 1 12 1 886.62 871.22 48.32 o 2 12 1 2082.46 2030.95 73.90 o 3 12 1 380.45 385.16 18.08 o 4 12 1 1453.93 1483.05 38.65 o 5 12 1 617.75 575.60 26.25 o 6 12 1 120.77 164.86 28.42 o 7 12 1 877.47 814.37 58.27 o -7 13 1 332.37 378.05 42.64 o -6 13 1 824.98 876.91 59.69 o -5 13 1 59.15 52.03 10.52 o -4 13 1 2548.18 2745.14 135.02 o -3 13 1 2127.03 2136.12 82.43 o -2 13 1 324.01 302.72 32.69 o -1 13 1 1750.75 1769.10 63.96 o 0 13 1 356.73 329.10 23.05 o 1 13 1 942.74 906.59 37.68 o 2 13 1 535.25 527.28 41.22 o 3 13 1 2713.30 2569.60 89.54 o 4 13 1 172.55 194.71 28.42 o 5 13 1 2125.92 2198.66 88.12 o 6 13 1 711.13 694.99 54.01 o 7 13 1 47.76 31.27 22.74 o -6 14 1 5.04 -9.95 14.21 o -5 14 1 666.46 760.36 56.85 o -4 14 1 28.92 66.80 19.90 o -3 14 1 464.76 494.59 42.64 o -2 14 1 1724.36 1844.77 79.59 o -1 14 1 289.16 280.23 23.05 o 0 14 1 1465.93 1497.74 50.25 o 1 14 1 556.49 502.56 29.63 o 2 14 1 93.92 86.70 19.90 o 3 14 1 659.63 567.08 45.48 o 4 14 1 1092.23 1081.56 62.53 o 5 14 1 2.81 12.79 14.21 o 6 14 1 153.65 139.28 27.00 o -5 15 1 71.49 85.27 22.74 o -4 15 1 246.34 230.24 32.69 o -3 15 1 239.52 181.92 28.42 o -2 15 1 202.57 164.86 27.00 o -1 15 1 445.51 552.42 33.16 o 0 15 1 123.77 117.61 17.57 o 1 15 1 825.21 757.70 37.68 o 2 15 1 29.29 14.52 11.52 o 3 15 1 341.14 342.52 36.95 o 4 15 1 11.21 9.95 15.63 o 5 15 1 289.50 368.10 41.22 o -3 16 1 13.24 24.16 17.05 o -2 16 1 46.86 60.25 16.34 o -1 16 1 8.88 24.87 12.06 o 0 16 1 733.43 742.73 60.40 o 1 16 1 61.50 53.50 28.42 o 2 16 1 148.90 115.52 17.00 o 3 16 1 19.04 4.26 14.21 o -10 0 2 12.74 29.85 17.05 o -8 0 2 1537.02 1483.78 68.22 o -6 0 2 884.58 982.08 46.90 o -4 0 2 507.85 426.48 10.34 o -2 0 2 154.74 169.17 4.26 o 2 0 2 133547.53 142088.31 158.99 o 4 0 2 19396.38 19071.70 166.28 o 6 0 2 31.97 45.48 12.79 o 8 0 2 49.95 28.42 14.21 o 10 0 2 2.93 9.95 17.05 o -11 1 2 144.56 114.42 18.57 o -10 1 2 68.35 73.30 15.99 o -9 1 2 916.04 973.00 42.70 o -8 1 2 540.28 518.76 29.14 o -7 1 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