#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209636.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_2209636_Fobs loop_ _publ_author_name 'Yu, Bi-Bo' 'Meng, Xiang-Gao' 'Liao, Zhan-Ru' _publ_section_title ; [Bis(1H-benzimidazol-2-ylmethyl)amine]dichloro(ethanol)manganese(II) ; _journal_coeditor_code RZ2039 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1519 _journal_page_last m1521 _journal_volume 62 _journal_year 2006 _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 98.009 _cell_angle_gamma 90.000 _cell_length_a 7.2920 _cell_length_b 13.8686 _cell_length_c 19.6429 _exptl_crystal_F_000 924.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file rz2039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.80 _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 2 0 0 58728.51 59722.54 1819.33 o 3 0 0 13979.69 14067.76 938.20 o 4 0 0 6.03 10.57 4.92 o 5 0 0 2715.49 2683.37 60.90 o 6 0 0 186.20 190.44 14.99 o 7 0 0 28.16 21.59 13.95 o 8 0 0 601.78 617.74 57.92 o 9 0 0 70.15 34.29 25.87 o 1 1 0 364.39 298.89 8.77 o 2 1 0 58951.41 64471.72 1131.64 o 3 1 0 146.65 163.89 11.15 o 4 1 0 625.40 626.45 20.51 o 5 1 0 704.44 745.27 19.04 o 6 1 0 17.00 21.68 5.46 o 7 1 0 116.88 123.37 14.14 o 8 1 0 3.73 0.00 15.96 o 9 1 0 9.99 0.00 16.42 o 0 2 0 20421.45 21508.79 465.92 o 1 2 0 27.47 25.14 1.65 o 2 2 0 18788.80 19767.81 304.64 o 3 2 0 6173.41 6263.64 118.90 o 4 2 0 7127.22 7555.78 125.69 o 5 2 0 1256.90 1224.22 24.01 o 6 2 0 228.76 217.79 23.12 o 7 2 0 35.52 26.02 13.10 o 8 2 0 275.65 289.29 29.53 o 9 2 0 174.50 181.91 41.86 o 2 3 0 1307.60 1399.96 23.33 o 3 3 0 0.83 10.20 3.44 o 4 3 0 1655.38 1617.13 31.06 o 5 3 0 1862.35 1824.35 35.97 o 6 3 0 1284.47 1232.05 39.36 o 7 3 0 61.50 50.40 9.15 o 8 3 0 11.75 28.76 18.43 o 9 3 0 20.41 9.61 26.13 o 0 4 0 15768.65 16438.61 359.08 o 1 4 0 72.87 83.62 3.86 o 2 4 0 49.28 45.33 4.26 o 3 4 0 1454.28 1396.98 26.75 o 4 4 0 246.99 207.19 11.13 o 5 4 0 518.31 514.65 26.05 o 6 4 0 533.50 490.85 21.09 o 7 4 0 307.12 270.89 21.68 o 8 4 0 91.23 162.28 27.18 o 1 5 0 167.40 142.57 5.78 o 2 5 0 2929.64 3039.15 43.41 o 3 5 0 372.48 315.79 10.71 o 4 5 0 444.52 454.55 14.16 o 5 5 0 207.31 222.25 11.78 o 6 5 0 952.58 790.08 31.81 o 7 5 0 62.69 94.12 14.18 o 8 5 0 141.93 165.24 20.31 o 0 6 0 13609.10 13347.29 527.10 o 1 6 0 853.43 804.19 16.79 o 2 6 0 5483.58 5382.44 73.58 o 3 6 0 3136.02 2976.81 50.07 o 4 6 0 103.86 110.02 10.52 o 5 6 0 1630.99 1578.74 46.74 o 6 6 0 67.12 80.16 12.79 o 7 6 0 334.93 358.68 26.05 o 8 6 0 23.26 26.46 12.71 o 1 7 0 2145.81 1997.43 35.41 o 2 7 0 5194.30 5352.68 74.11 o 3 7 0 1595.91 1654.38 32.32 o 4 7 0 213.11 228.88 32.68 o 5 7 0 385.98 396.95 24.00 o 6 7 0 511.92 555.36 34.75 o 7 7 0 1.05 20.25 10.49 o 8 7 0 14.13 0.00 10.97 o 0 8 0 1038.00 1016.79 40.24 o 1 8 0 666.47 736.79 18.04 o 2 8 0 2273.02 2271.01 36.22 o 3 8 0 246.74 288.54 14.73 o 4 8 0 541.34 533.39 20.27 o 5 8 0 162.34 146.41 20.20 o 6 8 0 102.87 130.63 20.35 o 7 8 0 115.17 116.13 25.37 o 8 8 0 72.40 61.09 18.12 o 1 9 0 741.37 821.67 20.22 o 2 9 0 1126.33 1067.34 34.68 o 3 9 0 142.05 129.73 11.26 o 4 9 0 1.88 16.59 7.15 o 5 9 0 507.84 469.90 28.18 o 6 9 0 74.86 98.02 15.71 o 7 9 0 20.64 15.90 17.69 o 0 10 0 30.92 35.87 6.70 o 1 10 0 105.30 111.72 8.62 o 2 10 0 1130.06 1035.65 33.76 o 3 10 0 208.09 202.72 14.01 o 4 10 0 250.71 222.73 20.17 o 5 10 0 0.45 0.00 7.58 o 6 10 0 2.35 4.09 9.13 o 7 10 0 124.34 120.42 19.92 o 1 11 0 4.55 0.00 4.92 o 2 11 0 524.09 523.88 20.80 o 3 11 0 14.41 24.02 6.98 o 4 11 0 19.36 19.02 9.49 o 5 11 0 2.84 11.27 10.47 o 6 11 0 291.85 288.37 25.88 o 7 11 0 1.26 8.84 14.23 o 0 12 0 0.48 4.03 8.77 o 1 12 0 574.09 554.55 27.98 o 2 12 0 1218.04 1167.50 40.67 o 3 12 0 160.52 171.63 14.97 o 4 12 0 9.44 6.65 8.37 o 5 12 0 135.88 140.72 22.43 o 6 12 0 200.56 182.76 22.42 o 1 13 0 1321.03 1236.26 41.02 o 2 13 0 736.68 732.52 31.30 o 3 13 0 72.24 48.13 27.34 o 4 13 0 1501.26 1418.11 49.49 o 5 13 0 30.53 26.02 11.22 o 6 13 0 172.65 197.95 25.42 o 0 14 0 585.02 488.28 48.97 o 1 14 0 67.24 82.53 13.18 o 2 14 0 0.58 0.00 14.33 o 3 14 0 61.74 68.07 20.01 o 4 14 0 76.71 95.01 20.92 o 5 14 0 0.31 0.00 13.95 o 1 15 0 399.24 421.24 34.48 o 2 15 0 1.57 7.98 16.29 o 3 15 0 1.90 0.00 15.73 o 4 15 0 165.24 206.81 28.23 o 0 16 0 302.39 243.65 39.69 o 1 16 0 13.11 29.82 14.51 o 2 16 0 5.51 26.36 18.36 o 3 16 0 58.75 83.34 21.05 o 1 17 0 45.86 9.78 15.32 o 2 17 0 17.17 32.91 23.69 o -9 1 1 177.60 209.01 30.60 o -8 1 1 117.74 153.03 22.23 o -7 1 1 143.95 148.27 19.89 o -6 1 1 1407.71 1428.67 35.66 o -5 1 1 2648.24 2626.59 52.35 o -4 1 1 1708.32 1639.10 49.55 o -2 1 1 5849.98 3323.07 110.44 o -1 1 1 10612.36 11583.24 159.93 o 0 1 1 8222.23 8754.38 210.31 o 1 1 1 29876.25 31895.52 489.18 o 2 1 1 386.88 373.23 8.73 o 3 1 1 31633.57 33834.73 465.29 o 4 1 1 162.10 156.30 11.07 o 5 1 1 26.84 36.10 4.81 o 6 1 1 1265.83 1256.80 28.88 o 7 1 1 14.55 40.42 11.48 o 8 1 1 62.82 73.77 17.51 o 9 1 1 14.24 1.50 16.20 o -9 2 1 0.05 14.61 25.21 o -8 2 1 0.57 0.00 11.25 o -7 2 1 89.09 82.60 10.77 o -6 2 1 380.33 396.61 16.09 o -5 2 1 13.43 13.81 6.74 o -4 2 1 807.64 908.34 26.51 o -3 2 1 3782.03 3817.20 66.02 o -2 2 1 3419.02 3821.84 56.45 o -1 2 1 8050.65 8984.51 142.78 o 0 2 1 2988.65 2995.84 55.73 o 1 2 1 465.12 499.52 9.82 o 2 2 1 2557.59 2729.69 41.62 o 3 2 1 6082.14 6755.78 98.36 o 4 2 1 116.59 129.41 7.29 o 5 2 1 1681.75 1740.82 33.65 o 6 2 1 10.52 9.76 6.24 o 7 2 1 37.49 32.04 10.10 o 8 2 1 143.16 163.01 22.63 o 9 2 1 16.99 18.89 27.77 o -9 3 1 146.38 109.98 39.95 o -8 3 1 19.68 17.44 17.70 o -7 3 1 89.17 52.01 18.39 o -6 3 1 2172.98 2019.53 50.24 o -5 3 1 421.14 414.12 16.01 o -4 3 1 186.29 207.49 10.77 o -3 3 1 3728.91 3851.53 66.86 o -2 3 1 133.65 145.12 5.30 o 0 3 1 1967.81 2124.06 36.16 o 1 3 1 9118.53 10116.05 129.08 o 2 3 1 4885.39 5314.19 78.04 o 3 3 1 7650.09 7953.64 105.01 o 4 3 1 1393.16 1402.92 26.85 o 5 3 1 759.25 769.10 22.45 o 6 3 1 821.88 798.31 34.50 o 7 3 1 6.82 13.63 7.01 o 8 3 1 64.66 92.67 26.00 o 9 3 1 7.53 0.00 27.44 o -8 4 1 63.62 65.64 29.73 o -7 4 1 0.50 0.00 7.68 o -6 4 1 5.63 7.52 5.78 o -5 4 1 176.03 160.93 10.22 o -4 4 1 409.36 366.56 13.48 o -3 4 1 661.59 705.39 15.12 o -2 4 1 4435.34 4858.57 79.15 o -1 4 1 3713.47 4153.56 60.95 o 0 4 1 1015.81 1071.97 21.01 o 1 4 1 12570.46 13955.25 177.35 o 2 4 1 193.37 202.73 7.99 o 3 4 1 2260.03 2449.85 42.57 o 4 4 1 446.24 480.51 14.18 o 5 4 1 1494.19 1442.32 30.71 o 6 4 1 2.79 5.32 5.75 o 7 4 1 45.07 45.93 15.09 o 8 4 1 197.62 200.74 39.23 o -8 5 1 47.29 31.06 12.97 o -7 5 1 525.36 575.65 36.94 o -6 5 1 1447.86 1484.31 46.43 o -5 5 1 843.58 849.33 29.37 o -4 5 1 3723.41 3839.94 63.29 o -3 5 1 47.15 43.51 3.74 o -2 5 1 1850.77 1799.14 30.12 o -1 5 1 4688.27 4560.51 96.16 o 0 5 1 24.29 17.74 3.12 o 1 5 1 5062.85 5332.56 71.54 o 2 5 1 215.99 184.50 11.72 o 3 5 1 243.18 201.14 12.15 o 4 5 1 1036.68 924.51 21.67 o 5 5 1 460.95 489.51 22.14 o 6 5 1 1364.94 1293.90 35.81 o 7 5 1 76.69 98.54 18.00 o 8 5 1 182.34 148.00 29.62 o -8 6 1 108.39 131.65 19.15 o -7 6 1 0.18 3.35 8.60 o -6 6 1 1.87 7.65 7.70 o -5 6 1 513.93 497.74 19.75 o -4 6 1 1600.37 1685.51 33.54 o -3 6 1 4749.91 4971.78 69.53 o -2 6 1 205.01 269.13 12.47 o -1 6 1 65.66 84.26 6.56 o 0 6 1 3266.40 3115.38 48.92 o 1 6 1 436.09 417.76 11.60 o 2 6 1 622.30 554.68 11.93 o 3 6 1 484.12 489.49 21.75 o 4 6 1 280.94 277.61 11.75 o 5 6 1 611.59 665.33 26.25 o 6 6 1 64.73 75.58 12.20 o 7 6 1 54.60 58.19 23.26 o 8 6 1 345.96 389.68 91.65 o -8 7 1 70.82 83.03 23.60 o -7 7 1 184.60 199.51 35.22 o -6 7 1 589.53 596.64 31.38 o -5 7 1 28.18 33.70 7.16 o -4 7 1 3720.55 3648.85 71.07 o -3 7 1 264.04 219.52 12.81 o -2 7 1 6009.90 6636.44 90.13 o -1 7 1 1144.50 1080.51 25.27 o 0 7 1 1734.25 1839.77 32.26 o 1 7 1 3037.60 2821.20 42.18 o 2 7 1 240.18 221.59 9.04 o 3 7 1 1645.55 1543.63 41.69 o 4 7 1 1541.30 1558.86 37.19 o 5 7 1 35.31 49.96 9.85 o 6 7 1 237.20 246.25 21.27 o 7 7 1 146.11 119.77 32.28 o 8 7 1 75.63 74.28 17.08 o -8 8 1 191.74 217.56 30.79 o -7 8 1 80.01 79.49 15.67 o -6 8 1 188.15 186.13 19.26 o -5 8 1 249.29 234.93 19.95 o -4 8 1 272.24 253.14 15.18 o -3 8 1 2477.75 2249.32 59.42 o -2 8 1 342.20 384.84 12.58 o -1 8 1 190.50 208.83 9.89 o 0 8 1 8598.23 8714.67 127.22 o 1 8 1 418.49 417.27 11.31 o 2 8 1 2309.99 2172.14 52.44 o 3 8 1 969.01 911.76 29.56 o 4 8 1 19.86 22.70 9.40 o 5 8 1 1851.55 1714.89 74.97 o 6 8 1 12.42 0.00 7.77 o 7 8 1 64.01 70.28 21.65 o 8 8 1 275.19 414.37 39.18 o -7 9 1 48.68 53.14 13.74 o -6 9 1 1.28 6.18 8.86 o -5 9 1 542.98 553.83 33.21 o -4 9 1 450.52 459.47 20.31 o -3 9 1 10.43 3.32 4.66 o -2 9 1 28.05 42.90 7.61 o -1 9 1 72.54 78.53 6.96 o 0 9 1 49.11 70.42 5.98 o 1 9 1 955.60 995.63 20.30 o 2 9 1 1458.23 1385.85 92.31 o 3 9 1 7.96 14.67 5.40 o 4 9 1 165.35 139.13 14.85 o 5 9 1 514.21 462.43 34.36 o 6 9 1 86.86 83.00 29.55 o 7 9 1 5.29 0.00 10.03 o -7 10 1 71.11 93.97 17.76 o -6 10 1 56.81 68.19 14.14 o -5 10 1 73.83 90.92 20.98 o -4 10 1 67.45 79.86 11.31 o -3 10 1 130.13 124.22 14.68 o -2 10 1 9.77 16.02 5.21 o -1 10 1 31.05 39.67 5.58 o 0 10 1 527.92 551.05 17.32 o 1 10 1 209.80 246.68 11.85 o 2 10 1 788.28 713.48 22.96 o 3 10 1 103.39 110.00 10.56 o 4 10 1 345.36 354.23 23.67 o 5 10 1 747.47 719.03 32.90 o 6 10 1 8.43 13.81 14.71 o 7 10 1 53.99 77.57 22.95 o -7 11 1 299.44 290.27 29.21 o -6 11 1 54.54 46.61 13.65 o -5 11 1 0.85 7.02 7.81 o -4 11 1 184.08 206.28 19.18 o -3 11 1 1.98 12.39 6.14 o -2 11 1 13.74 21.76 6.21 o -1 11 1 372.50 361.83 21.07 o 0 11 1 111.17 106.82 10.25 o 1 11 1 1454.05 1378.20 34.53 o 2 11 1 36.34 24.73 6.51 o 3 11 1 57.27 57.89 10.52 o 4 11 1 182.40 214.54 26.32 o 5 11 1 63.18 68.39 12.78 o 6 11 1 18.81 13.60 11.31 o 7 11 1 1.19 11.41 15.78 o -6 12 1 47.45 45.64 14.96 o -5 12 1 852.65 936.77 40.26 o -4 12 1 2.35 9.67 8.54 o -3 12 1 1251.90 1227.81 49.32 o -2 12 1 96.70 123.45 15.92 o -1 12 1 841.40 852.49 38.23 o 0 12 1 576.84 523.75 20.31 o 1 12 1 109.61 121.99 13.72 o 2 12 1 759.16 828.43 27.06 o 3 12 1 506.99 447.33 51.35 o 4 12 1 119.73 118.76 16.96 o 5 12 1 690.41 740.26 36.93 o 6 12 1 2.68 0.00 11.69 o -6 13 1 7.42 13.32 15.39 o -5 13 1 39.88 35.43 13.70 o -4 13 1 363.60 366.60 27.09 o -3 13 1 17.87 11.07 7.55 o -2 13 1 39.75 37.95 14.22 o -1 13 1 90.48 94.82 13.67 o 0 13 1 141.05 153.88 16.93 o 1 13 1 59.31 74.62 12.46 o 2 13 1 47.34 40.86 10.31 o 3 13 1 422.56 452.24 35.57 o 4 13 1 96.76 93.98 15.09 o 5 13 1 85.55 125.94 20.77 o 6 13 1 14.97 23.24 16.14 o -5 14 1 578.71 586.57 37.16 o -4 14 1 7.15 4.35 10.56 o -3 14 1 1142.60 1163.17 60.42 o -2 14 1 651.38 724.34 33.06 o -1 14 1 693.83 691.54 39.42 o 0 14 1 448.70 494.29 41.30 o 1 14 1 39.17 41.19 10.94 o 2 14 1 398.36 455.33 61.77 o 3 14 1 94.64 150.64 22.25 o 4 14 1 31.94 26.92 14.52 o 5 14 1 105.56 79.96 17.42 o -4 15 1 3.64 0.00 14.03 o -3 15 1 2.05 1.82 18.63 o -2 15 1 4.43 6.72 9.73 o -1 15 1 342.71 304.61 30.13 o 0 15 1 1.81 12.91 12.26 o 1 15 1 93.58 108.98 19.06 o 2 15 1 269.09 363.00 47.62 o 3 15 1 278.62 263.09 30.99 o 4 15 1 13.11 16.75 16.64 o -3 16 1 50.09 68.35 28.04 o -2 16 1 111.24 135.00 22.45 o -1 16 1 15.48 33.18 15.09 o 0 16 1 1.05 0.00 12.76 o 1 16 1 1.24 5.04 12.97 o 2 16 1 115.96 130.61 25.96 o 3 16 1 0.34 0.00 21.62 o -2 17 1 0.63 0.00 20.34 o -1 17 1 0.20 11.59 15.24 o 0 17 1 14.43 27.09 15.81 o 1 17 1 0.30 10.66 23.56 o 2 17 1 4.64 18.56 22.71 o -9 0 2 38.32 19.68 24.09 o -8 0 2 754.85 696.13 56.01 o -7 0 2 39.92 11.97 20.30 o -6 0 2 2205.42 2178.20 101.95 o -5 0 2 258.60 297.46 59.07 o -4 0 2 19.06 9.21 5.41 o -3 0 2 15345.29 15799.00 349.94 o -2 0 2 5559.05 6369.79 144.41 o -1 0 2 423.65 370.23 9.85 o 0 0 2 9003.51 10255.25 224.38 o 1 0 2 1872.13 1836.15 35.84 o 2 0 2 26356.04 27949.00 495.02 o 3 0 2 576.27 692.67 19.40 o 4 0 2 36.27 32.12 5.66 o 5 0 2 1935.19 1765.66 51.57 o 6 0 2 277.77 297.16 35.15 o 7 0 2 148.16 151.18 29.62 o 8 0 2 51.42 137.03 30.80 o 9 0 2 119.92 137.55 38.17 o -9 1 2 9.64 19.22 22.90 o -8 1 2 35.54 51.69 15.84 o -7 1 2 6.10 2.94 5.23 o -6 1 2 234.57 215.86 19.03 o -5 1 2 73.62 82.92 9.76 o -4 1 2 101.63 97.75 7.82 o -3 1 2 1443.58 1363.28 32.72 o -2 1 2 1929.05 2027.26 32.21 o -1 1 2 73.14 84.64 3.36 o 0 1 2 2302.86 2575.24 33.92 o 1 1 2 4549.80 4986.16 79.64 o 2 1 2 3478.78 3663.19 49.61 o 3 1 2 5.63 10.62 2.60 o 4 1 2 2243.94 2292.74 36.07 o 5 1 2 5.91 7.22 3.35 o 6 1 2 43.93 55.19 10.48 o 7 1 2 22.75 46.79 14.61 o 8 1 2 11.55 15.05 12.77 o 9 1 2 5.91 21.66 28.93 o -8 2 2 235.16 253.67 21.67 o -7 2 2 179.47 182.40 14.97 o -6 2 2 556.54 568.23 23.45 o -5 2 2 285.33 216.57 40.84 o -4 2 2 1846.69 1882.03 44.99 o -3 2 2 9745.98 10260.91 163.52 o -2 2 2 5802.81 6209.76 106.88 o -1 2 2 12612.70 13528.55 187.35 o 0 2 2 5039.23 5605.30 72.16 o 2 2 2 178.48 181.00 10.55 o 3 2 2 817.22 878.05 17.54 o 4 2 2 1696.82 1689.54 28.34 o 5 2 2 2450.44 2391.53 43.63 o 6 2 2 2342.49 2263.41 50.41 o 7 2 2 167.38 142.15 43.50 o 8 2 2 286.63 395.79 34.96 o 9 2 2 86.59 140.52 39.88 o -9 3 2 63.39 107.74 33.70 o -8 3 2 0.45 6.60 11.19 o -7 3 2 484.02 437.80 22.07 o -6 3 2 28.47 33.13 6.93 o -5 3 2 55.49 46.53 6.47 o -4 3 2 140.07 155.35 9.67 o -3 3 2 1682.32 1722.23 29.94 o -2 3 2 1589.77 1687.69 27.87 o -1 3 2 5459.95 5476.08 88.42 o 0 3 2 3270.44 3682.68 60.26 o 1 3 2 1442.45 1456.66 27.56 o 2 3 2 99.78 110.06 5.26 o 3 3 2 55.80 55.01 3.91 o 4 3 2 580.95 563.86 15.75 o 5 3 2 141.75 140.22 13.35 o 6 3 2 576.97 518.88 24.67 o 7 3 2 108.92 113.16 16.25 o 8 3 2 303.83 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