#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214980.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_2214980_Fobs loop_ _publ_author_name 'Hwang, In-Chul' 'Ha, Kwang' _publ_section_title ; Diacetato(1,4,8,11-tetraazacyclotetradecane)manganese(III) perchlorate monohydrate ; _journal_coeditor_code BI2218 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2299 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.446 _cell_angle_gamma 90.000 _cell_length_a 16.0734 _cell_length_b 8.5147 _cell_length_c 17.3393 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7994 _[local]_cod_data_source_file bi2218Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Mn(CH3COO)2(cyclam)]ClO4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.67 _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+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 1 0 0 103.28 185.87 8.01 o 2 0 0 15151.27 17087.87 94.12 o 3 0 0 5536.06 6734.92 91.90 o 4 0 0 1146.01 1175.35 22.04 o 5 0 0 1037.12 1013.36 22.74 o 6 0 0 2021.74 1443.90 29.49 o 7 0 0 912.48 1352.15 36.02 o 8 0 0 1355.83 1335.69 43.12 o 9 0 0 607.99 652.41 29.45 o 10 0 0 9625.69 9870.66 364.27 o 11 0 0 1657.79 1709.93 61.22 o 12 0 0 4857.14 4309.67 100.76 o 13 0 0 1.54 42.57 28.03 o 14 0 0 995.49 908.09 82.82 o 15 0 0 191.38 117.80 43.62 o 16 0 0 1283.10 1323.46 110.64 o 17 0 0 0.71 7.38 27.61 o 18 0 0 86.27 97.78 37.30 o 1 1 0 296.31 236.62 5.71 o 2 1 0 210.01 182.59 6.04 o 3 1 0 10532.15 11413.40 111.42 o 4 1 0 1759.66 2162.49 38.69 o 5 1 0 87.44 132.61 10.16 o 6 1 0 438.45 419.83 14.32 o 7 1 0 0.23 4.71 4.02 o 8 1 0 236.92 266.96 13.89 o 9 1 0 1237.43 1197.79 28.29 o 10 1 0 30.51 28.23 6.67 o 11 1 0 230.18 278.95 20.88 o 12 1 0 53.35 53.95 15.54 o 13 1 0 94.96 114.03 20.00 o 14 1 0 149.23 174.72 32.47 o 15 1 0 460.56 437.20 49.11 o 16 1 0 152.61 131.26 52.16 o 17 1 0 3.10 21.30 18.91 o 18 1 0 2.41 18.28 20.15 o 0 2 0 6042.67 6680.46 133.61 o 1 2 0 2957.17 3883.41 57.97 o 2 2 0 3530.96 3464.40 30.57 o 3 2 0 294.79 345.52 10.87 o 4 2 0 11326.48 11511.29 67.96 o 5 2 0 1375.52 1312.51 21.73 o 6 2 0 9076.55 9305.26 126.54 o 7 2 0 35.02 86.16 6.97 o 8 2 0 54.35 67.38 10.44 o 9 2 0 141.68 183.65 16.82 o 10 2 0 3165.03 2944.69 61.66 o 11 2 0 43.17 42.16 10.32 o 12 2 0 928.59 907.67 42.03 o 13 2 0 9.74 26.36 12.19 o 14 2 0 805.61 887.22 45.11 o 15 2 0 46.30 77.69 23.22 o 16 2 0 1132.31 948.71 65.08 o 17 2 0 29.97 16.55 17.54 o 18 2 0 388.46 331.59 48.94 o 1 3 0 1445.89 1101.14 15.67 o 2 3 0 54.76 35.26 4.97 o 3 3 0 174.63 203.55 10.07 o 4 3 0 467.54 625.13 16.92 o 5 3 0 33.06 8.50 4.47 o 6 3 0 72.28 85.81 8.61 o 7 3 0 308.05 242.52 12.00 o 8 3 0 588.03 605.29 25.23 o 9 3 0 267.00 306.63 21.16 o 10 3 0 0.50 -0.30 6.26 o 11 3 0 73.07 116.49 15.98 o 12 3 0 65.11 103.98 15.37 o 13 3 0 79.44 98.83 19.51 o 14 3 0 15.79 10.33 11.23 o 15 3 0 79.45 94.04 18.50 o 16 3 0 9.63 19.54 17.10 o 17 3 0 0.36 32.65 19.81 o 0 4 0 4418.07 4569.10 68.91 o 1 4 0 864.25 791.39 21.95 o 2 4 0 500.20 532.93 16.43 o 3 4 0 21.78 16.09 4.86 o 4 4 0 11441.34 11776.01 82.20 o 5 4 0 2336.15 2249.64 36.31 o 6 4 0 2547.34 2358.51 38.27 o 7 4 0 126.08 182.15 16.82 o 8 4 0 9.12 12.26 7.29 o 9 4 0 165.23 138.85 16.59 o 10 4 0 462.04 425.79 26.61 o 11 4 0 22.18 36.75 10.59 o 12 4 0 471.24 507.57 31.16 o 13 4 0 6.11 30.99 11.29 o 14 4 0 456.14 533.65 40.61 o 15 4 0 5.99 6.78 10.04 o 16 4 0 710.03 786.88 49.64 o 17 4 0 66.23 60.50 22.99 o 1 5 0 1815.10 1645.85 31.75 o 2 5 0 67.54 47.51 7.51 o 3 5 0 233.65 227.11 11.65 o 4 5 0 77.58 80.46 8.85 o 5 5 0 725.71 681.29 21.35 o 6 5 0 17.51 15.77 6.09 o 7 5 0 24.68 23.69 8.26 o 8 5 0 20.12 21.16 8.89 o 9 5 0 470.58 505.19 27.29 o 10 5 0 245.18 275.71 23.65 o 11 5 0 293.62 221.43 23.01 o 12 5 0 2.12 -0.91 8.65 o 13 5 0 0.67 7.80 13.51 o 14 5 0 113.17 87.67 19.17 o 15 5 0 93.88 116.13 21.61 o 16 5 0 30.67 35.60 20.76 o 0 6 0 11051.27 11284.68 163.82 o 1 6 0 182.82 195.85 21.87 o 2 6 0 947.26 898.41 46.55 o 3 6 0 1757.11 1789.61 54.01 o 4 6 0 295.16 240.31 25.00 o 5 6 0 81.99 68.22 15.10 o 6 6 0 513.21 602.97 49.19 o 7 6 0 1294.36 1098.03 59.53 o 8 6 0 179.17 219.06 33.90 o 9 6 0 20.02 43.80 17.15 o 10 6 0 2602.53 2478.56 97.47 o 11 6 0 48.03 66.60 19.97 o 12 6 0 985.25 929.99 61.00 o 13 6 0 82.35 125.71 25.92 o 14 6 0 279.39 278.48 41.67 o 15 6 0 70.08 65.54 29.29 o 1 7 0 175.27 165.47 19.85 o 2 7 0 143.48 106.50 19.90 o 3 7 0 284.22 303.58 29.58 o 4 7 0 199.29 245.04 27.53 o 5 7 0 8.79 20.51 16.53 o 6 7 0 2.92 4.57 13.32 o 7 7 0 495.26 442.54 47.23 o 8 7 0 5.57 10.02 14.72 o 9 7 0 0.05 3.59 14.76 o 10 7 0 76.01 65.56 21.68 o 11 7 0 2.54 8.23 12.42 o 12 7 0 31.68 47.27 19.97 o 13 7 0 1.00 14.51 18.76 o 0 8 0 1711.08 1543.19 71.80 o 1 8 0 0.49 18.60 9.79 o 2 8 0 458.96 454.46 31.48 o 3 8 0 237.59 268.00 30.86 o 4 8 0 1145.98 1023.67 49.09 o 5 8 0 276.60 313.38 43.81 o 6 8 0 945.22 892.51 64.41 o 7 8 0 10.85 16.75 18.32 o 8 8 0 168.99 238.80 41.33 o 9 8 0 9.98 12.86 17.70 o 10 8 0 519.68 445.72 55.21 o 11 8 0 1.00 -0.44 30.98 o 12 8 0 121.65 138.35 32.71 o 1 9 0 155.01 192.99 23.37 o 2 9 0 55.55 48.19 14.94 o 3 9 0 21.92 38.95 14.56 o 4 9 0 32.83 25.78 25.92 o 5 9 0 21.32 63.05 23.73 o 6 9 0 67.46 61.74 24.65 o 7 9 0 0.07 5.31 17.65 o 8 9 0 17.58 12.46 20.03 o 9 9 0 131.65 122.17 33.90 o 0 10 0 163.44 194.02 34.75 o 1 10 0 0.01 -5.48 11.70 o 2 10 0 90.61 131.73 24.28 o 3 10 0 17.67 17.29 17.88 o 4 10 0 336.75 402.77 54.61 o 5 10 0 47.97 73.82 33.09 o 6 10 0 432.58 408.26 55.03 o -18 1 1 554.80 534.16 59.75 o -17 1 1 29.50 51.33 22.06 o -16 1 1 409.13 431.99 50.21 o -15 1 1 84.60 116.00 27.48 o -14 1 1 666.73 559.79 38.16 o -13 1 1 200.30 172.48 22.93 o -12 1 1 6348.22 6093.45 104.56 o -11 1 1 66.39 71.40 11.10 o -10 1 1 3628.66 3707.97 51.10 o -9 1 1 0.77 7.12 5.13 o -8 1 1 10090.89 9584.23 75.09 o -7 1 1 518.66 550.42 19.51 o -6 1 1 1612.53 1879.65 33.28 o -5 1 1 139.91 70.01 8.00 o -4 1 1 5200.19 5391.14 65.03 o -3 1 1 198.51 481.32 14.11 o -2 1 1 51834.97 50158.29 260.11 o -1 1 1 5253.23 5455.20 48.68 o 0 1 1 31653.76 29274.97 288.10 o 1 1 1 9868.30 11367.13 66.83 o 2 1 1 3831.01 3097.74 36.50 o 3 1 1 8941.13 8669.85 133.66 o 4 1 1 38163.16 38972.71 255.96 o 5 1 1 758.41 962.15 19.06 o 6 1 1 609.62 597.58 16.79 o 7 1 1 908.97 776.05 20.25 o 8 1 1 3280.78 3512.08 45.74 o 9 1 1 1127.44 1236.38 28.49 o 10 1 1 2631.23 2747.91 48.20 o 11 1 1 341.35 386.23 29.67 o 12 1 1 542.55 497.14 34.86 o 13 1 1 145.58 205.46 34.10 o 14 1 1 1661.92 1728.35 80.98 o 15 1 1 8.55 20.80 16.61 o 16 1 1 966.90 818.69 66.54 o 17 1 1 9.27 25.25 20.64 o -18 2 1 4.65 26.07 19.77 o -17 2 1 3.41 21.70 17.66 o -16 2 1 8.86 20.54 16.10 o -15 2 1 215.60 225.52 29.01 o -14 2 1 81.11 85.12 18.06 o -13 2 1 16.36 37.95 14.66 o -12 2 1 64.68 73.64 16.40 o -11 2 1 78.73 68.51 11.74 o -10 2 1 221.19 262.29 19.85 o -9 2 1 14.55 33.38 8.00 o -8 2 1 607.27 565.27 22.86 o -7 2 1 63.37 122.09 12.50 o -6 2 1 1431.75 1044.51 28.48 o -5 2 1 5.05 5.40 3.13 o -4 2 1 2266.27 2868.17 48.26 o -3 2 1 1218.40 1446.84 22.64 o -2 2 1 0.49 1.99 3.16 o -1 2 1 2141.77 2600.75 33.47 o 0 2 1 10529.67 9810.98 103.39 o 1 2 1 130.44 149.64 7.38 o 2 2 1 285.96 382.33 12.20 o 3 2 1 494.54 570.85 16.63 o 4 2 1 15.03 18.88 4.50 o 5 2 1 10275.72 10388.15 70.17 o 6 2 1 825.38 965.86 21.24 o 7 2 1 1359.40 1673.53 28.84 o 8 2 1 122.34 152.71 14.97 o 9 2 1 43.31 62.18 11.54 o 10 2 1 26.46 55.36 11.33 o 11 2 1 204.72 166.12 17.88 o 12 2 1 139.14 108.65 19.54 o 13 2 1 478.39 524.52 37.64 o 14 2 1 26.19 46.10 19.78 o 15 2 1 191.78 157.89 33.38 o 16 2 1 14.33 12.29 25.71 o 17 2 1 43.51 40.40 21.55 o -18 3 1 394.67 347.37 48.73 o -17 3 1 18.47 55.93 20.36 o -16 3 1 461.33 553.92 43.81 o -15 3 1 16.13 26.43 12.11 o -14 3 1 1283.90 1109.32 50.57 o -13 3 1 597.27 531.49 38.07 o -12 3 1 1760.85 1734.10 48.54 o -11 3 1 292.80 372.53 24.44 o -10 3 1 35.09 37.32 9.35 o -9 3 1 13.45 14.07 7.24 o -8 3 1 3190.93 2890.69 52.68 o -7 3 1 42.12 81.42 7.48 o -6 3 1 8821.41 9122.93 121.09 o -5 3 1 9.88 5.38 4.35 o -4 3 1 4885.93 5944.50 59.29 o -3 3 1 739.89 936.76 18.73 o -2 3 1 3241.17 3310.28 39.75 o -1 3 1 2471.91 2541.51 32.88 o 0 3 1 1195.19 1319.84 24.21 o 1 3 1 2893.27 3294.78 29.52 o 2 3 1 7189.04 6523.93 54.19 o 3 3 1 1454.12 1248.86 22.94 o 4 3 1 21800.57 22092.85 147.75 o 5 3 1 2122.21 2054.80 32.60 o 6 3 1 208.05 329.02 14.55 o 7 3 1 87.05 129.04 10.42 o 8 3 1 3878.79 3503.66 60.67 o 9 3 1 415.17 391.86 24.30 o 10 3 1 200.42 284.16 22.61 o 11 3 1 112.17 113.34 16.20 o 12 3 1 343.05 385.87 27.51 o 13 3 1 503.27 523.42 38.89 o 14 3 1 588.11 652.56 44.35 o 15 3 1 2.09 31.97 19.29 o 16 3 1 415.30 342.20 47.76 o 17 3 1 3.23 18.07 17.10 o -17 4 1 2.75 27.06 12.22 o -16 4 1 7.33 17.22 12.60 o -15 4 1 6.59 14.72 12.15 o -14 4 1 5.45 26.47 12.66 o -13 4 1 49.19 73.90 14.59 o -12 4 1 737.20 693.75 33.05 o -11 4 1 4.06 22.94 10.09 o -10 4 1 548.26 524.48 27.73 o -9 4 1 39.21 26.86 8.18 o -8 4 1 691.44 645.27 26.91 o -7 4 1 337.81 502.49 23.44 o -6 4 1 4.83 12.44 5.10 o -5 4 1 468.29 567.69 18.18 o -4 4 1 1343.66 1383.77 32.37 o -3 4 1 156.10 143.32 9.52 o -2 4 1 760.77 785.14 16.91 o -1 4 1 123.02 262.95 12.75 o 0 4 1 6.18 92.58 9.53 o 1 4 1 779.69 890.02 25.82 o 2 4 1 6001.19 6105.49 62.74 o 3 4 1 30.81 17.14 4.84 o 4 4 1 375.29 376.12 15.51 o 5 4 1 2983.30 3191.26 44.06 o 6 4 1 238.39 242.45 14.62 o 7 4 1 27.69 48.87 10.52 o 8 4 1 146.91 185.92 18.28 o 9 4 1 52.53 49.80 11.25 o 10 4 1 4.63 9.39 8.52 o 11 4 1 105.63 121.49 16.86 o 12 4 1 369.52 398.92 28.86 o 13 4 1 74.83 106.57 17.42 o 14 4 1 0.22 9.67 10.96 o 15 4 1 1.31 16.68 11.47 o 16 4 1 0.65 40.75 20.01 o -16 5 1 111.04 165.15 24.74 o -15 5 1 41.62 67.78 15.07 o -14 5 1 261.82 282.59 26.67 o -13 5 1 7.53 26.10 9.89 o -12 5 1 1033.67 1021.64 46.95 o -11 5 1 148.20 164.78 19.46 o -10 5 1 233.57 275.22 23.32 o -9 5 1 104.90 104.87 15.04 o -8 5 1 806.64 816.51 30.89 o -7 5 1 594.59 554.08 30.89 o -6 5 1 1454.54 1530.16 32.09 o -5 5 1 224.95 216.19 13.58 o -4 5 1 47.35 73.31 8.52 o -3 5 1 9.88 18.40 7.53 o -2 5 1 1530.70 1432.72 30.25 o -1 5 1 5.53 7.72 4.22 o 0 5 1 394.84 321.51 14.86 o 1 5 1 402.58 437.59 20.14 o 2 5 1 1259.18 984.63 23.13 o 3 5 1 595.22 522.46 19.17 o 4 5 1 3780.63 4124.02 50.85 o 5 5 1 50.82 45.63 7.89 o 6 5 1 211.61 219.83 15.02 o 7 5 1 77.55 113.26 14.63 o 8 5 1 2268.49 2308.29 90.34 o 9 5 1 97.37 106.00 15.68 o 10 5 1 873.28 986.55 38.02 o 11 5 1 257.28 240.34 23.72 o 12 5 1 474.46 475.55 32.26 o 13 5 1 11.82 23.92 14.17 o 14 5 1 922.42 891.10 60.03 o 15 5 1 6.94 14.67 14.51 o -15 6 1 116.28 108.95 39.20 o -14 6 1 133.56 157.97 31.12 o -13 6 1 0.13 20.13 15.05 o -12 6 1 1.25 1.97 17.81 o -11 6 1 200.17 194.65 33.44 o -10 6 1 9.63 10.28 15.24 o -9 6 1 0.58 7.84 14.43 o -8 6 1 1.14 -6.76 12.15 o -7 6 1 315.80 336.08 39.92 o -6 6 1 103.02 121.80 26.01 o -5 6 1 197.84 172.54 21.18 o -4 6 1 488.20 502.65 30.95 o -3 6 1 237.15 241.64 24.06 o -2 6 1 65.07 64.97 14.03 o -1 6 1 28.27 37.11 12.26 o 0 6 1 635.65 560.14 31.33 o 1 6 1 194.59 229.13 30.09 o 2 6 1 23.20 17.88 8.02 o 3 6 1 2.06 17.17 10.42 o 4 6 1 376.29 382.98 29.30 o 5 6 1 1085.82 1114.93 44.48 o 6 6 1 46.93 79.51 22.65 o 7 6 1 1.01 12.00 13.10 o 8 6 1 215.62 211.60 34.00 o 9 6 1 13.09 2.47 12.84 o 10 6 1 125.81 139.50 29.26 o 11 6 1 36.31 25.38 16.08 o 12 6 1 9.58 9.41 14.58 o 13 6 1 15.64 28.53 17.13 o 14 6 1 27.17 49.06 19.57 o -14 7 1 121.11 124.81 30.00 o -13 7 1 10.23 19.41 14.13 o -12 7 1 1149.75 1085.05 69.39 o -11 7 1 14.99 13.60 16.35 o -10 7 1 1254.86 1201.29 69.89 o -9 7 1 4.49 6.31 18.07 o -8 7 1 732.69 758.31 59.14 o -7 7 1 43.83 60.24 20.58 o -6 7 1 676.80 638.95 53.64 o -5 7 1 409.87 463.50 34.04 o -4 7 1 237.17 212.09 25.92 o -3 7 1 372.16 325.83 30.60 o -2 7 1 3369.82 3432.40 81.69 o -1 7 1 316.02 334.97 30.20 o 0 7 1 3526.13 3468.41 69.68 o 1 7 1 883.52 879.69 42.58 o 2 7 1 1487.43 1290.85 42.16 o 3 7 1 35.82 37.97 10.59 o 4 7 1 3640.91 3508.75 83.49 o 5 7 1 164.16 129.62 28.39 o 6 7 1 6.91 5.37 14.77 o 7 7 1 31.46 18.55 17.04 o 8 7 1 512.75 477.18 50.77 o 9 7 1 147.93 141.05 30.49 o 10 7 1 346.24 355.16 47.83 o 11 7 1 0.03 -0.53 15.29 o 12 7 1 270.44 308.80 45.37 o 13 7 1 1.44 20.59 16.37 o -12 8 1 9.33 9.61 20.97 o -11 8 1 44.13 49.51 19.95 o -10 8 1 7.49 8.65 17.65 o -9 8 1 0.26 13.20 19.26 o -8 8 1 43.32 21.25 17.13 o -7 8 1 1.93 13.02 16.47 o -6 8 1 5.05 18.99 17.21 o -5 8 1 17.35 23.02 17.34 o -4 8 1 16.86 30.05 13.58 o -3 8 1 33.05 42.85 14.17 o -2 8 1 153.55 143.71 23.50 o -1 8 1 0.06 5.03 9.88 o 0 8 1 389.26 374.34 29.52 o 1 8 1 99.94 120.89 17.79 o 2 8 1 2.65 20.11 9.94 o 3 8 1 307.27 314.93 33.31 o 4 8 1 49.03 51.94 19.74 o 5 8 1 84.56 105.11 27.34 o 6 8 1 0.14 -0.27 13.78 o 7 8 1 115.21 121.87 44.89 o 8 8 1 14.76 15.68 19.41 o 9 8 1 7.01 25.98 18.79 o 10 8 1 90.25 54.15 22.71 o 11 8 1 24.55 51.21 23.01 o -10 9 1 158.34 226.63 41.96 o -9 9 1 115.60 121.53 34.19 o -8 9 1 485.76 400.80 54.47 o -7 9 1 3.08 29.14 18.31 o -6 9 1 687.10 682.52 63.89 o -5 9 1 40.73 57.57 22.80 o -4 9 1 248.40 331.20 46.86 o -3 9 1 47.48 72.74 21.65 o -2 9 1 651.54 619.54 39.37 o -1 9 1 9.01 22.49 11.20 o 0 9 1 167.39 197.96 23.06 o 1 9 1 8.02 26.86 13.43 o 2 9 1 168.55 185.52 28.50 o 3 9 1 143.73 125.80 22.17 o 4 9 1 278.40 332.65 47.55 o 5 9 1 13.46 24.13 17.49 o 6 9 1 298.08 310.86 47.68 o 7 9 1 119.61 111.80 31.99 o 8 9 1 847.01 893.40 75.34 o 9 9 1 39.02 51.50 23.67 o -6 10 1 0.37 4.52 17.45 o -5 10 1 45.42 41.78 22.26 o -4 10 1 45.13 30.06 22.77 o -3 10 1 11.50 31.54 19.11 o -2 10 1 46.54 73.87 19.32 o -1 10 1 3.68 16.61 10.77 o 0 10 1 16.55 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