#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/54/2215487.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_2215487_Fobs loop_ _publ_author_name 'Fu, Da-Wei' 'Ye, Heng-Yun' _publ_section_title ; Di-\m-chlorido-bis(chlorido{2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole}cadmium(II)) ; _journal_coeditor_code GK2093 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2453 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.673 _cell_angle_gamma 90.000 _cell_length_a 9.3650 _cell_length_b 8.1030 _cell_length_c 17.6910 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file gk2093Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.55 _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' 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 0 -10 0 796.88 842.69 81.87 o 1 -10 0 131.10 138.40 18.22 o 2 -10 0 320.79 302.74 31.27 o 3 -10 0 51.36 49.76 25.06 o 1 -9 0 104.13 138.93 18.15 o 2 -9 0 1074.09 1104.90 53.29 o 3 -9 0 1470.62 1353.22 75.48 o 4 -9 0 427.37 409.20 30.56 o 5 -9 0 9.95 9.87 10.20 o 6 -9 0 135.89 179.03 25.89 o 0 -8 0 4047.41 4125.09 180.76 o 1 -8 0 1154.15 1179.36 45.13 o 2 -8 0 1213.73 1264.63 55.02 o 3 -8 0 904.96 869.19 93.37 o 4 -8 0 961.49 955.01 56.93 o 5 -8 0 158.37 179.41 20.38 o 6 -8 0 131.39 149.45 20.39 o 7 -8 0 121.03 131.56 22.45 o 1 -7 0 3345.66 3388.65 116.96 o 2 -7 0 22.24 29.41 8.62 o 3 -7 0 431.52 374.26 22.24 o 4 -7 0 1580.70 1449.35 71.31 o 5 -7 0 83.26 78.80 17.34 o 6 -7 0 1642.91 1547.72 79.09 o 7 -7 0 67.66 57.90 13.73 o 8 -7 0 10.83 7.29 14.12 o 0 -6 0 15632.92 16241.26 690.37 o 1 -6 0 1710.48 1708.99 53.25 o 2 -6 0 386.05 401.62 18.15 o 3 -6 0 1210.08 1192.77 46.10 o 4 -6 0 1480.31 1553.58 72.44 o 5 -6 0 1316.40 1376.32 67.43 o 6 -6 0 404.96 451.75 34.37 o 7 -6 0 131.31 152.10 19.55 o 8 -6 0 444.69 481.39 38.79 o 9 -6 0 161.75 143.19 20.98 o 1 -5 0 520.82 489.05 16.59 o 2 -5 0 5850.44 6102.99 152.59 o 3 -5 0 5177.11 5060.92 143.31 o 4 -5 0 464.34 488.38 25.65 o 5 -5 0 361.37 321.31 19.35 o 6 -5 0 65.57 77.25 13.03 o 7 -5 0 1407.15 1327.04 68.04 o 8 -5 0 769.22 741.02 52.43 o 9 -5 0 95.02 83.06 15.81 o 10 -5 0 127.73 132.50 23.25 o 0 -4 0 5370.96 5687.32 135.81 o 1 -4 0 3705.48 3722.64 80.08 o 2 -4 0 4158.18 3974.71 94.82 o 3 -4 0 1041.69 1059.64 31.02 o 4 -4 0 938.29 838.90 49.53 o 5 -4 0 4122.93 3964.81 161.31 o 6 -4 0 218.03 227.99 23.78 o 7 -4 0 1649.39 1653.52 84.10 o 8 -4 0 456.15 426.25 30.41 o 9 -4 0 281.16 328.76 32.30 o 10 -4 0 918.85 964.06 71.28 o 11 -4 0 12.05 37.85 17.33 o 1 -3 0 6763.78 6729.58 162.41 o 2 -3 0 3812.39 3986.66 81.07 o 3 -3 0 1768.87 1668.34 49.89 o 4 -3 0 7433.44 7525.19 154.67 o 5 -3 0 47.92 48.78 11.80 o 6 -3 0 2402.52 2428.80 107.42 o 7 -3 0 527.38 524.25 35.28 o 8 -3 0 214.81 225.03 33.27 o 9 -3 0 168.37 201.27 20.13 o 10 -3 0 131.33 107.72 17.05 o 11 -3 0 727.49 685.53 49.37 o 0 -2 0 10907.66 12587.59 234.65 o 1 -2 0 8452.39 8804.46 138.54 o 2 -2 0 9291.81 9515.01 263.87 o 3 -2 0 7596.65 8321.85 307.84 o 4 -2 0 6520.01 6190.19 106.42 o 5 -2 0 253.47 226.83 14.15 o 6 -2 0 1950.71 1916.79 77.17 o 7 -2 0 1008.34 1030.03 52.72 o 8 -2 0 1378.99 1411.29 130.17 o 9 -2 0 295.88 355.79 49.39 o 10 -2 0 395.23 412.30 37.03 o 11 -2 0 1.80 -9.94 9.94 o 1 -1 0 8023.41 8339.57 128.85 o 2 -1 0 8127.00 8098.07 134.20 o 3 -1 0 10561.28 10264.41 279.37 o 4 -1 0 3419.44 3133.85 232.45 o 5 -1 0 24.22 41.24 14.11 o 6 -1 0 4048.82 4211.44 165.97 o 7 -1 0 1328.42 1356.96 99.09 o 8 -1 0 1188.51 1263.01 61.81 o 9 -1 0 310.75 291.30 22.50 o 10 -1 0 135.01 161.35 20.82 o 11 -1 0 94.03 124.94 40.27 o 2 0 0 1603.16 1490.96 26.49 o 3 0 0 5439.91 5606.73 105.59 o 4 0 0 1236.86 1428.00 85.77 o 5 0 0 7654.66 7771.79 202.90 o 6 0 0 187.58 184.42 17.32 o 7 0 0 512.38 500.56 27.74 o 8 0 0 6.03 6.03 4.99 o 9 0 0 100.37 74.71 13.12 o 10 0 0 116.23 135.17 19.59 o 11 0 0 59.16 62.62 13.86 o 1 1 0 8018.83 8220.84 111.30 o 2 1 0 8294.08 8240.93 145.97 o 3 1 0 10463.69 10116.50 421.79 o 4 1 0 3445.83 3447.53 77.57 o 5 1 0 32.25 37.68 4.77 o 6 1 0 4008.43 4225.97 122.08 o 7 1 0 1335.96 1362.16 44.08 o 8 1 0 1148.75 1191.15 44.19 o 9 1 0 325.63 296.61 17.26 o 10 1 0 147.46 134.32 58.88 o 11 1 0 103.03 130.31 20.48 o 1 2 0 8394.21 8021.54 526.58 o 2 2 0 9026.94 9188.76 165.60 o 3 2 0 7933.38 8124.50 170.08 o 4 2 0 6590.26 6649.86 151.93 o 5 2 0 226.52 195.30 7.66 o 6 2 0 1905.54 1858.60 107.93 o 7 2 0 976.32 968.46 32.54 o 8 2 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