#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208312.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_2208312_Fobs loop_ _publ_author_name 'Tu, Hai-Yang' 'Wang, Cheng-Jing' 'Meng, Xiang-Gao' 'Zhang, Ai-Dong' _publ_section_title ; Chloro[(4R,9R,14R,19R)-24-chloro-2,21-dimethyl-3,10,13,20,26-pentaazatetracyclo[20.3.1.0^4,9^.0^14,19^]hexacosa-1(26),2(3),20(21),22(23),24-pentaene](methoxo)manganese(II) chloride monohydrate ; _journal_coeditor_code ER6033 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m500 _journal_page_last m501 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.3175 _cell_length_b 18.0065 _cell_length_c 19.0503 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file er6033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050306am in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.83 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 12893.06 13100.03 431.32 o 4 0 0 1507.86 1509.22 63.68 o 6 0 0 10.30 -8.21 12.88 o 8 0 0 898.83 824.23 82.29 o 10 0 0 1.13 25.87 24.08 o 1 1 0 11555.86 12534.94 235.75 o 2 1 0 5871.73 6379.38 134.22 o 3 1 0 181.27 177.28 9.94 o 4 1 0 1812.94 1812.24 49.89 o 5 1 0 938.34 819.19 34.59 o 6 1 0 1208.26 1112.09 56.90 o 7 1 0 792.41 800.56 50.85 o 8 1 0 21.63 11.70 14.91 o 9 1 0 168.90 284.01 37.76 o 10 1 0 18.55 28.22 16.07 o 0 2 0 12208.49 14900.49 683.24 o 1 2 0 2638.89 3132.62 73.54 o 2 2 0 50548.45 53025.32 1077.52 o 3 2 0 859.18 976.72 28.84 o 4 2 0 2624.73 2654.14 69.28 o 5 2 0 157.66 161.77 12.24 o 6 2 0 61.47 78.16 17.27 o 7 2 0 1.69 18.75 14.75 o 8 2 0 250.52 291.03 47.83 o 9 2 0 75.51 84.85 41.42 o 10 2 0 4.60 -5.13 14.05 o 1 3 0 4819.66 4869.97 114.25 o 2 3 0 28468.77 31022.48 632.30 o 3 3 0 12074.56 13363.57 276.59 o 4 3 0 1281.82 1288.70 38.10 o 5 3 0 866.30 927.94 31.53 o 6 3 0 1.80 15.98 12.32 o 7 3 0 0.58 0.59 11.76 o 8 3 0 531.55 476.21 52.78 o 9 3 0 383.91 429.22 52.23 o 10 3 0 19.19 47.31 20.44 o 0 4 0 180.01 207.39 12.19 o 1 4 0 25481.16 27575.93 630.34 o 2 4 0 724.56 790.74 27.82 o 3 4 0 2391.74 2604.93 59.16 o 4 4 0 851.20 939.41 30.22 o 5 4 0 973.26 947.86 32.20 o 6 4 0 559.38 545.39 32.86 o 7 4 0 711.47 658.09 48.35 o 8 4 0 270.98 255.09 33.88 o 9 4 0 88.19 46.26 21.68 o 10 4 0 0.05 12.77 18.23 o 1 5 0 12382.90 13072.82 269.02 o 2 5 0 6202.29 6522.01 137.49 o 3 5 0 30.17 39.95 5.62 o 4 5 0 455.66 395.01 15.89 o 5 5 0 141.76 148.26 12.64 o 6 5 0 77.57 95.63 18.58 o 7 5 0 171.88 176.85 26.38 o 8 5 0 24.32 64.86 20.43 o 9 5 0 157.55 189.39 32.63 o 10 5 0 420.39 424.73 50.55 o 0 6 0 8541.11 9801.12 262.65 o 1 6 0 1051.54 1086.05 27.19 o 2 6 0 435.39 438.65 16.44 o 3 6 0 2614.59 2391.52 62.29 o 4 6 0 108.26 124.07 12.30 o 5 6 0 4133.45 4112.65 106.28 o 6 6 0 695.44 630.42 36.17 o 7 6 0 647.22 586.57 46.85 o 8 6 0 13.77 14.36 16.54 o 9 6 0 5.52 -5.81 30.98 o 10 6 0 3.04 -5.84 16.92 o 1 7 0 73.43 87.16 6.55 o 2 7 0 1778.57 1605.06 44.11 o 3 7 0 127.82 142.56 12.75 o 4 7 0 65.54 71.58 7.83 o 5 7 0 8.98 13.94 6.68 o 6 7 0 526.41 505.42 32.70 o 7 7 0 88.63 105.50 22.15 o 8 7 0 287.25 389.74 42.08 o 9 7 0 68.19 67.09 22.48 o 10 7 0 155.68 223.88 84.00 o 0 8 0 167.85 170.93 13.80 o 1 8 0 2768.22 2663.81 60.88 o 2 8 0 2284.37 2153.05 51.29 o 3 8 0 693.91 655.53 21.27 o 4 8 0 219.85 267.60 18.67 o 5 8 0 391.02 384.76 18.72 o 6 8 0 22.19 31.50 11.69 o 7 8 0 1437.90 1376.28 71.94 o 8 8 0 37.97 53.43 20.09 o 9 8 0 4.38 -0.62 17.71 o 1 9 0 188.32 196.80 10.37 o 2 9 0 530.82 528.51 18.07 o 3 9 0 20.94 8.47 5.14 o 4 9 0 1591.34 1422.76 61.03 o 5 9 0 0.40 -0.54 5.91 o 6 9 0 20.90 15.32 11.72 o 7 9 0 24.59 12.76 16.51 o 8 9 0 49.23 34.96 19.30 o 9 9 0 223.26 222.23 37.18 o 0 10 0 38.37 35.07 6.01 o 1 10 0 564.04 529.08 17.96 o 2 10 0 152.00 152.48 10.89 o 3 10 0 2528.63 2448.11 67.03 o 4 10 0 106.11 99.83 10.12 o 5 10 0 1229.37 1277.01 42.51 o 6 10 0 2468.09 2311.45 82.18 o 7 10 0 57.61 88.30 21.53 o 8 10 0 1.01 2.21 16.07 o 9 10 0 270.39 338.50 44.10 o 1 11 0 2283.87 2284.16 55.19 o 2 11 0 137.80 164.65 11.26 o 3 11 0 53.97 61.47 8.25 o 4 11 0 600.16 585.15 39.03 o 5 11 0 1096.39 1108.85 34.96 o 6 11 0 0.06 0.16 10.42 o 7 11 0 120.19 113.93 24.04 o 8 11 0 77.88 62.51 23.27 o 9 11 0 14.27 62.23 22.49 o 0 12 0 1922.38 1827.00 75.51 o 1 12 0 1344.88 1276.53 40.89 o 2 12 0 373.31 404.73 21.54 o 3 12 0 4567.29 4535.06 103.86 o 4 12 0 308.65 302.31 17.85 o 5 12 0 32.40 29.28 9.82 o 6 12 0 663.32 576.62 36.63 o 7 12 0 461.88 539.26 48.50 o 8 12 0 414.12 437.73 47.17 o 9 12 0 53.07 122.89 31.60 o 1 13 0 265.83 261.74 18.02 o 2 13 0 484.15 465.67 23.95 o 3 13 0 4323.25 4130.67 108.66 o 4 13 0 64.93 42.50 17.31 o 5 13 0 108.15 140.47 18.72 o 6 13 0 3.72 9.83 12.04 o 7 13 0 35.17 64.98 22.67 o 8 13 0 93.57 97.50 48.73 o 0 14 0 3193.04 3212.59 123.84 o 1 14 0 16.42 12.13 7.64 o 2 14 0 1.53 19.55 8.26 o 3 14 0 11.01 11.93 9.08 o 4 14 0 686.27 660.72 46.16 o 5 14 0 129.29 142.61 19.91 o 6 14 0 11.85 4.09 12.79 o 7 14 0 0.13 16.53 18.43 o 8 14 0 628.73 577.44 55.04 o 1 15 0 1988.46 1768.32 55.78 o 2 15 0 0.28 9.96 8.48 o 3 15 0 837.35 877.24 35.47 o 4 15 0 239.02 284.28 22.48 o 5 15 0 262.32 305.78 53.97 o 6 15 0 163.56 163.44 30.75 o 7 15 0 0.04 -3.80 18.60 o 8 15 0 71.97 91.71 29.08 o 0 16 0 2787.36 2750.91 111.93 o 1 16 0 508.18 499.92 37.38 o 2 16 0 47.72 57.36 11.90 o 3 16 0 158.63 188.36 18.41 o 4 16 0 29.29 35.16 12.25 o 5 16 0 15.63 23.36 13.89 o 6 16 0 73.37 81.23 18.87 o 7 16 0 12.00 2.19 20.28 o 1 17 0 210.54 177.67 26.63 o 2 17 0 9.53 13.91 10.00 o 3 17 0 588.84 544.19 31.24 o 4 17 0 572.64 561.61 32.42 o 5 17 0 67.32 76.27 17.82 o 6 17 0 12.68 -0.18 14.86 o 7 17 0 44.63 49.14 39.08 o 0 18 0 435.57 307.00 106.94 o 1 18 0 325.26 363.39 30.48 o 2 18 0 451.06 362.47 39.17 o 3 18 0 47.64 57.67 14.16 o 4 18 0 1.77 5.27 13.00 o 5 18 0 92.94 116.32 26.79 o 6 18 0 55.69 28.66 25.51 o 1 19 0 124.97 125.51 20.73 o 2 19 0 1024.71 1153.32 53.60 o 3 19 0 20.00 26.99 15.00 o 4 19 0 1.01 -8.25 17.52 o 5 19 0 27.88 41.55 25.98 o 0 20 0 186.04 189.43 43.43 o 1 20 0 268.43 292.29 37.85 o 2 20 0 83.69 63.07 23.91 o 3 20 0 174.27 171.37 41.04 o 4 20 0 3.34 9.03 26.53 o 5 20 0 200.66 253.46 61.26 o 1 21 0 152.37 188.37 31.13 o 2 21 0 268.59 229.64 36.29 o 3 21 0 0.03 23.16 21.13 o 4 21 0 83.25 119.91 53.27 o 0 22 0 5.48 2.01 21.69 o 1 22 0 143.74 168.95 44.54 o 2 22 0 20.09 43.34 21.24 o 3 22 0 18.07 1.78 28.94 o 1 0 1 96.77 171.69 15.36 o 2 0 1 10676.09 11389.28 306.61 o 3 0 1 1793.70 1696.98 73.11 o 4 0 1 11639.06 11513.29 316.16 o 5 0 1 2.75 5.91 7.23 o 6 0 1 755.82 694.42 50.78 o 7 0 1 374.21 397.62 37.68 o 8 0 1 123.65 151.45 49.35 o 9 0 1 121.57 131.24 27.28 o 10 0 1 10.72 20.46 15.60 o -10 1 1 31.88 72.84 23.66 o -9 1 1 396.34 468.21 52.83 o -8 1 1 155.50 165.86 53.81 o -7 1 1 725.73 701.59 48.43 o -6 1 1 263.51 262.89 28.39 o -5 1 1 2079.84 2101.48 58.22 o -4 1 1 179.21 198.41 12.43 o -3 1 1 388.80 371.37 16.01 o -2 1 1 10561.09 10656.16 249.37 o -1 1 1 33992.83 33488.13 1121.25 o 1 1 1 34288.92 35256.94 908.71 o 2 1 1 10427.21 10870.88 221.85 o 3 1 1 428.51 385.43 14.32 o 4 1 1 231.11 220.67 11.80 o 5 1 1 2037.76 2032.19 57.30 o 6 1 1 268.65 271.23 23.77 o 7 1 1 691.88 592.27 46.42 o 8 1 1 179.36 251.99 46.31 o 9 1 1 391.37 442.44 61.91 o 10 1 1 36.04 56.20 19.05 o -10 2 1 152.53 168.24 31.96 o -9 2 1 47.09 54.37 21.96 o -8 2 1 72.42 65.39 21.09 o -7 2 1 434.71 435.71 39.82 o -6 2 1 104.74 92.16 18.32 o -5 2 1 3145.53 2944.70 78.42 o -4 2 1 1764.61 1704.47 49.27 o -3 2 1 2840.34 2772.35 63.28 o -2 2 1 15421.47 16056.36 339.17 o -1 2 1 15690.84 15787.91 417.92 o 0 2 1 956.37 852.14 30.22 o 1 2 1 15552.65 15810.58 322.97 o 2 2 1 16153.47 16834.59 337.01 o 3 2 1 2856.36 2811.29 74.72 o 4 2 1 1998.96 1848.66 49.07 o 5 2 1 3167.08 2956.74 81.69 o 6 2 1 87.09 84.98 15.06 o 7 2 1 406.81 451.45 40.51 o 8 2 1 58.49 21.91 16.18 o 9 2 1 58.92 38.92 20.81 o 10 2 1 142.49 173.02 30.02 o -10 3 1 44.70 55.20 24.42 o -9 3 1 54.27 68.57 25.27 o -8 3 1 605.16 662.06 52.40 o -7 3 1 501.36 477.17 41.27 o -6 3 1 61.48 57.97 15.75 o -5 3 1 1107.29 994.00 54.71 o -4 3 1 2917.09 2989.26 70.16 o -3 3 1 3675.99 3831.62 85.19 o -2 3 1 10143.51 10752.20 203.03 o -1 3 1 4244.14 4297.61 92.26 o 0 3 1 2158.02 2209.13 53.24 o 1 3 1 4372.85 4497.39 103.19 o 2 3 1 9873.30 10699.61 221.70 o 3 3 1 3566.20 3884.38 84.15 o 4 3 1 2892.19 3068.59 92.33 o 5 3 1 993.04 919.79 31.22 o 6 3 1 69.98 50.00 12.83 o 7 3 1 475.31 465.37 33.44 o 8 3 1 643.39 667.30 63.24 o 9 3 1 53.56 93.95 25.38 o 10 3 1 51.30 15.13 16.20 o -10 4 1 235.12 274.62 40.14 o -9 4 1 66.95 70.25 25.76 o -8 4 1 120.95 123.61 25.12 o -7 4 1 113.54 113.44 22.24 o -6 4 1 36.25 31.79 14.36 o -5 4 1 1209.02 1189.02 74.84 o -4 4 1 2255.49 2137.89 59.84 o -3 4 1 14551.82 15341.55 318.62 o -2 4 1 6180.56 6509.73 186.92 o -1 4 1 7505.63 8079.57 185.25 o 0 4 1 729.71 833.48 22.93 o 1 4 1 7801.50 8552.68 192.58 o 2 4 1 6645.45 7136.72 144.98 o 3 4 1 14475.71 15465.85 318.44 o 4 4 1 2395.77 2285.23 52.93 o 5 4 1 1108.75 1163.82 36.96 o 6 4 1 54.75 61.21 13.14 o 7 4 1 98.82 90.85 17.09 o 8 4 1 127.76 104.24 57.75 o 9 4 1 48.51 14.46 20.25 o 10 4 1 230.56 294.12 41.61 o -10 5 1 28.59 73.71 23.88 o -9 5 1 17.37 -11.65 17.26 o -8 5 1 438.55 471.75 60.01 o -7 5 1 19.77 47.44 17.62 o -6 5 1 1513.34 1410.02 69.41 o -5 5 1 109.44 84.57 12.00 o -4 5 1 1620.12 1743.42 49.40 o -3 5 1 7575.17 8019.20 168.50 o -2 5 1 7975.46 8557.55 231.89 o -1 5 1 1427.69 1575.95 36.30 o 0 5 1 2920.49 3359.32 81.08 o 1 5 1 1450.83 1569.67 36.65 o 2 5 1 7960.25 8572.44 199.74 o 3 5 1 7457.47 7901.41 168.19 o 4 5 1 1653.66 1731.88 43.33 o 5 5 1 125.06 136.03 11.33 o 6 5 1 1560.44 1524.81 66.81 o 7 5 1 14.75 32.51 13.00 o 8 5 1 434.11 457.01 44.64 o 9 5 1 20.92 21.03 19.46 o 10 5 1 28.69 46.67 23.45 o -10 6 1 8.96 70.38 26.70 o -9 6 1 186.48 177.29 31.03 o -8 6 1 74.54 54.60 20.29 o -7 6 1 751.82 713.47 51.29 o -6 6 1 333.43 380.34 34.40 o -5 6 1 340.10 291.67 20.29 o -4 6 1 756.99 772.25 31.26 o -3 6 1 1985.52 1820.78 49.09 o -2 6 1 1829.03 1835.62 48.44 o -1 6 1 1698.33 1664.76 39.75 o 0 6 1 2153.05 2335.64 59.06 o 1 6 1 1823.25 1767.97 40.45 o 2 6 1 1756.49 1836.66 43.51 o 3 6 1 2021.53 1793.66 43.98 o 4 6 1 760.46 746.93 23.30 o 5 6 1 332.79 362.47 23.14 o 6 6 1 357.08 330.09 27.33 o 7 6 1 739.29 765.21 43.48 o 8 6 1 86.38 78.98 21.81 o 9 6 1 190.85 192.43 37.61 o 10 6 1 8.11 15.56 25.22 o -10 7 1 14.72 34.09 19.92 o -9 7 1 57.55 46.80 23.94 o -8 7 1 86.18 94.64 22.86 o -7 7 1 134.21 133.14 24.62 o -6 7 1 1961.52 1936.49 86.11 o -5 7 1 184.24 211.07 45.82 o -4 7 1 537.53 536.89 19.68 o -3 7 1 1393.26 1536.21 44.21 o -2 7 1 3606.52 3536.62 89.29 o -1 7 1 3597.93 3704.58 80.90 o 0 7 1 219.29 237.57 14.40 o 1 7 1 3513.81 3694.09 81.31 o 2 7 1 3682.07 3685.69 90.31 o 3 7 1 1346.14 1442.50 42.46 o 4 7 1 585.12 593.45 20.05 o 5 7 1 155.81 181.28 16.57 o 6 7 1 1947.39 1925.57 70.68 o 7 7 1 136.66 153.12 20.56 o 8 7 1 92.27 91.27 22.86 o 9 7 1 59.08 45.01 21.61 o 10 7 1 14.26 -2.97 20.79 o -9 8 1 144.95 153.07 30.99 o -8 8 1 40.16 49.34 19.83 o -7 8 1 61.36 50.17 17.74 o -6 8 1 166.92 221.34 49.68 o -5 8 1 1069.15 991.25 59.72 o -4 8 1 293.72 328.80 17.98 o -3 8 1 219.64 181.97 13.32 o -2 8 1 1236.49 1293.77 37.82 o -1 8 1 512.67 499.98 16.16 o 0 8 1 517.80 512.85 15.95 o 1 8 1 549.30 549.10 17.12 o 2 8 1 1311.75 1342.74 38.64 o 3 8 1 290.65 259.97 13.23 o 4 8 1 294.80 302.31 17.64 o 5 8 1 1121.21 1053.36 36.49 o 6 8 1 172.31 144.41 22.47 o 7 8 1 63.45 56.64 15.08 o 8 8 1 45.30 55.25 19.22 o 9 8 1 141.63 142.18 30.27 o -9 9 1 41.96 65.60 29.73 o -8 9 1 36.57 39.08 18.88 o -7 9 1 262.63 322.13 34.90 o -6 9 1 773.60 763.78 59.33 o -5 9 1 1005.51 918.50 49.01 o -4 9 1 557.45 585.99 29.95 o -3 9 1 2524.20 2638.59 78.47 o -2 9 1 207.36 197.54 12.68 o -1 9 1 720.27 753.47 22.21 o 0 9 1 3176.38 3175.93 71.69 o 1 9 1 649.50 769.68 22.82 o 2 9 1 237.99 231.91 12.41 o 3 9 1 2654.86 2768.70 64.76 o 4 9 1 511.82 469.16 22.74 o 5 9 1 982.95 908.85 34.10 o 6 9 1 801.20 710.25 32.06 o 7 9 1 254.00 228.32 25.11 o 8 9 1 20.60 32.97 19.03 o 9 9 1 37.02 65.58 32.59 o -9 10 1 2.61 13.99 20.58 o -8 10 1 31.58 52.50 29.30 o -7 10 1 301.83 293.86 34.39 o -6 10 1 378.71 365.30 36.37 o -5 10 1 984.83 934.73 35.03 o -4 10 1 437.33 462.29 23.50 o -3 10 1 1224.38 1222.28 33.66 o -2 10 1 801.65 748.52 26.27 o -1 10 1 122.54 133.53 8.37 o 0 10 1 533.49 611.89 19.24 o 1 10 1 109.67 105.93 8.69 o 2 10 1 880.77 786.53 24.26 o 3 10 1 1129.94 1116.64 37.56 o 4 10 1 499.61 525.98 21.24 o 5 10 1 1032.62 1028.41 37.07 o 6 10 1 383.73 426.28 26.44 o 7 10 1 313.91 309.97 29.24 o 8 10 1 23.88 -10.93 16.87 o 9 10 1 2.29 20.31 26.42 o -9 11 1 34.43 -1.52 21.25 o -8 11 1 189.23 185.70 41.74 o -7 11 1 457.06 446.81 43.11 o -6 11 1 213.32 213.11 27.72 o -5 11 1 212.44 245.17 18.71 o -4 11 1 801.25 768.99 52.82 o -3 11 1 205.61 201.99 14.43 o -2 11 1 600.84 588.47 22.96 o -1 11 1 809.48 775.27 38.83 o 0 11 1 3391.00 3529.33 80.48 o 1 11 1 810.46 872.72 25.70 o 2 11 1 563.51 566.57 21.36 o 3 11 1 213.30 200.67 15.05 o 4 11 1 813.95 792.90 26.88 o 5 11 1 193.39 222.40 21.75 o 6 11 1 180.83 172.03 18.91 o 7 11 1 437.17 463.79 64.28 o 8 11 1 191.67 193.16 32.40 o 9 11 1 37.50 38.41 22.83 o -9 12 1 14.47 59.40 23.59 o -8 12 1 95.56 124.76 28.18 o -7 12 1 32.51 47.18 19.59 o -6 12 1 46.39 52.27 17.15 o -5 12 1 112.77 103.16 14.03 o -4 12 1 803.97 741.83 35.26 o -3 12 1 581.54 579.83 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