#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015377.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_2015377_Fobs loop_ _publ_author_name 'Li, Li' 'Zhu, Miao-Li' 'Lu, Li-Ping' _publ_section_title ; (Glycylglycinato-\k^3^O,N,N')(2-methyl-1H-benzimidazole-\kN^3^)copper(II) trihydrate ; _journal_coeditor_code OB3003 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m227 _journal_page_last m228 _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 126.182 _cell_angle_gamma 90.000 _cell_length_a 13.0940 _cell_length_b 7.8400 _cell_length_c 18.8540 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file ob3003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab5190p in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.18 _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 27674.96 23622.16 1105.38 o 2 0 0 2867.50 3052.69 157.03 o 3 0 0 6664.41 7843.99 374.19 o 4 0 0 14294.44 15997.24 533.92 o 5 0 0 1266.41 1103.47 45.22 o 6 0 0 3837.71 3427.26 138.51 o 7 0 0 3417.88 3222.20 172.87 o 8 0 0 422.98 453.11 42.41 o 9 0 0 46.24 63.35 16.11 o 10 0 0 357.34 363.45 53.69 o 11 0 0 634.45 597.52 72.48 o 12 0 0 1247.99 1045.26 97.17 o 1 1 0 127.87 161.62 6.76 o 2 1 0 265.25 303.81 12.39 o 3 1 0 827.49 771.04 20.32 o 4 1 0 6377.04 7416.59 194.98 o 5 1 0 65.04 79.28 6.59 o 6 1 0 570.34 543.75 44.14 o 7 1 0 554.70 660.70 26.28 o 8 1 0 139.32 134.64 21.22 o 9 1 0 162.73 195.82 26.66 o 10 1 0 14.67 14.52 14.23 o 11 1 0 0.61 20.82 16.91 o 12 1 0 23.89 45.86 29.80 o 0 2 0 26125.57 29172.71 966.88 o 1 2 0 3743.56 4006.42 88.38 o 2 2 0 1531.76 1707.26 84.42 o 3 2 0 4.10 17.19 4.86 o 4 2 0 352.06 385.42 12.79 o 5 2 0 1954.54 1715.77 42.73 o 6 2 0 691.79 654.26 24.39 o 7 2 0 1547.17 1429.17 66.07 o 8 2 0 521.78 554.52 75.53 o 9 2 0 68.74 90.70 20.87 o 10 2 0 100.59 120.79 23.83 o 11 2 0 519.98 556.98 47.51 o 12 2 0 384.18 341.94 39.42 o 1 3 0 38.58 47.01 6.98 o 2 3 0 1450.62 1457.08 36.82 o 3 3 0 6453.22 6866.51 170.00 o 4 3 0 675.89 601.46 23.23 o 5 3 0 296.76 349.55 30.35 o 6 3 0 4.07 13.00 8.84 o 7 3 0 1317.66 1294.14 56.61 o 8 3 0 1464.03 1339.29 54.78 o 9 3 0 1001.23 808.12 52.45 o 10 3 0 527.07 504.46 44.98 o 11 3 0 35.08 44.59 18.00 o 0 4 0 97.39 131.53 15.03 o 1 4 0 1305.27 1239.79 37.56 o 2 4 0 528.40 515.40 19.80 o 3 4 0 1308.51 1461.07 45.64 o 4 4 0 1315.58 1304.93 42.37 o 5 4 0 2041.74 1852.21 67.15 o 6 4 0 298.11 282.21 23.38 o 7 4 0 150.64 155.24 19.47 o 8 4 0 130.25 171.75 27.45 o 9 4 0 291.01 264.60 24.87 o 10 4 0 7.83 20.35 15.72 o 11 4 0 184.29 193.31 31.88 o 1 5 0 100.49 115.15 11.27 o 2 5 0 4592.17 4521.62 213.13 o 3 5 0 3319.20 3336.69 106.27 o 4 5 0 2375.20 2196.93 66.29 o 5 5 0 600.15 553.64 31.81 o 6 5 0 132.37 167.35 20.61 o 7 5 0 285.56 323.04 27.25 o 8 5 0 1041.24 971.54 99.55 o 9 5 0 554.50 516.15 36.55 o 10 5 0 493.52 373.38 42.13 o 0 6 0 82.80 86.43 16.64 o 1 6 0 107.16 102.78 14.78 o 2 6 0 373.61 379.11 36.51 o 3 6 0 19.28 44.00 17.45 o 4 6 0 51.63 83.20 13.88 o 5 6 0 3.62 20.01 11.49 o 6 6 0 12.39 48.90 13.31 o 7 6 0 82.49 92.68 20.17 o 8 6 0 105.17 137.01 20.68 o 9 6 0 194.42 230.94 33.76 o 1 7 0 36.87 43.37 17.41 o 2 7 0 1193.48 1189.35 50.79 o 3 7 0 1072.67 974.66 44.94 o 4 7 0 385.42 460.05 40.15 o 5 7 0 442.95 494.51 43.15 o 6 7 0 19.49 58.18 17.03 o 7 7 0 180.78 239.25 29.56 o 8 7 0 422.17 488.42 37.99 o 0 8 0 88.28 47.24 26.84 o 1 8 0 9.66 11.18 13.28 o 2 8 0 6.82 1.94 14.29 o 3 8 0 0.00 0.00 23.08 o 4 8 0 33.47 36.59 19.06 o 5 8 0 30.87 51.79 17.12 o 6 8 0 120.72 157.09 26.60 o 1 9 0 3.87 10.39 14.96 o 2 9 0 168.75 149.36 29.58 o 3 9 0 132.57 193.80 45.10 o -12 1 1 276.36 240.83 34.99 o -11 1 1 800.14 649.81 45.22 o -10 1 1 1042.61 972.99 90.19 o -9 1 1 2424.42 2288.96 215.01 o -8 1 1 1394.90 1394.55 52.34 o -7 1 1 751.34 810.37 28.65 o -6 1 1 74.45 100.50 13.13 o -5 1 1 4920.01 4963.27 124.03 o -4 1 1 6977.79 7995.78 198.00 o -3 1 1 1588.43 1596.48 50.25 o -2 1 1 5556.54 5872.21 141.53 o -1 1 1 2742.41 3030.58 74.65 o 0 1 1 618.97 681.47 18.43 o 1 1 1 2790.21 2808.36 69.63 o 2 1 1 7012.04 7517.46 209.45 o 3 1 1 2572.77 2564.45 66.14 o 4 1 1 1289.28 1154.70 41.74 o 5 1 1 4.27 10.32 4.96 o 6 1 1 1807.12 1883.29 48.00 o 7 1 1 1982.29 1891.80 80.24 o 8 1 1 1939.94 1754.27 81.87 o 9 1 1 2352.42 2096.96 143.34 o 10 1 1 1236.75 1130.45 80.80 o 11 1 1 53.93 48.32 25.77 o 12 1 1 8.25 29.26 15.75 o -12 2 1 112.27 109.65 25.68 o -11 2 1 288.39 265.86 32.79 o -10 2 1 4.90 14.61 12.90 o -9 2 1 1309.15 1115.66 61.54 o -8 2 1 24.78 25.95 10.63 o -7 2 1 1160.78 1220.52 61.56 o -6 2 1 1173.58 1122.88 52.46 o -5 2 1 11.34 23.19 5.26 o -4 2 1 2244.82 2339.70 62.29 o -3 2 1 7615.26 8610.34 277.05 o -2 2 1 30616.69 35106.09 828.42 o -1 2 1 6602.27 7603.14 181.83 o 0 2 1 10111.78 11850.53 280.72 o 1 2 1 16502.08 18307.69 387.73 o 2 2 1 574.48 553.00 19.60 o 3 2 1 6.71 36.36 9.58 o 4 2 1 178.01 161.38 14.22 o 5 2 1 712.84 675.34 26.19 o 6 2 1 44.55 64.13 12.47 o 7 2 1 7.25 10.52 9.11 o 8 2 1 6.91 28.81 14.57 o 9 2 1 172.01 151.73 28.45 o 10 2 1 379.66 395.02 38.96 o 11 2 1 238.72 297.95 47.51 o -12 3 1 54.14 70.05 23.34 o -11 3 1 1056.08 874.73 57.62 o -10 3 1 812.10 696.01 49.07 o -9 3 1 614.10 519.71 40.81 o -8 3 1 884.42 769.75 60.33 o -7 3 1 78.93 87.35 14.12 o -6 3 1 550.13 534.41 28.21 o -5 3 1 3181.03 3251.80 86.90 o -4 3 1 7350.65 7775.92 192.27 o -3 3 1 5611.67 5911.14 147.66 o -2 3 1 2172.74 2315.15 55.06 o -1 3 1 656.14 702.86 23.15 o 0 3 1 67.52 72.82 8.32 o 1 3 1 4948.80 5134.27 126.59 o 2 3 1 2332.76 2410.28 65.53 o 3 3 1 4906.14 4790.09 153.81 o 4 3 1 3421.49 3391.05 89.99 o 5 3 1 352.57 357.01 18.46 o 6 3 1 20.86 16.75 8.84 o 7 3 1 550.68 536.19 30.16 o 8 3 1 698.14 633.47 37.45 o 9 3 1 880.24 738.92 50.27 o 10 3 1 870.16 758.45 52.91 o 11 3 1 10.66 39.09 18.41 o -11 4 1 715.68 619.93 94.75 o -10 4 1 183.78 199.07 30.11 o -9 4 1 136.21 153.61 19.98 o -8 4 1 309.02 353.78 33.91 o -7 4 1 159.81 191.74 20.67 o -6 4 1 1273.88 1262.91 51.59 o -5 4 1 1488.04 1400.13 44.94 o -4 4 1 214.55 258.98 16.75 o -3 4 1 214.52 225.13 15.35 o -2 4 1 10979.98 12361.31 297.04 o -1 4 1 2324.56 2378.64 64.53 o 0 4 1 136.29 170.45 15.03 o 1 4 1 3685.35 3515.45 91.09 o 2 4 1 490.11 554.55 18.82 o 3 4 1 848.97 920.25 34.06 o 4 4 1 1186.52 1051.51 36.14 o 5 4 1 1935.10 1863.56 68.04 o 6 4 1 363.66 388.63 28.46 o 7 4 1 1004.60 973.60 45.39 o 8 4 1 323.59 357.47 40.73 o 9 4 1 22.29 11.39 14.58 o 10 4 1 181.07 194.44 30.94 o -11 5 1 310.39 281.84 37.76 o -10 5 1 128.84 107.32 25.81 o -9 5 1 120.23 165.81 23.52 o -8 5 1 5.61 29.60 16.56 o -7 5 1 122.39 126.65 22.51 o -6 5 1 15.67 23.40 11.95 o -5 5 1 5.29 18.60 11.56 o -4 5 1 65.30 80.62 12.88 o -3 5 1 456.48 416.80 24.78 o -2 5 1 59.35 80.29 12.68 o -1 5 1 2.07 12.66 6.42 o 0 5 1 448.23 409.67 19.53 o 1 5 1 334.72 285.70 16.11 o 2 5 1 682.06 641.04 37.58 o 3 5 1 798.01 801.95 31.78 o 4 5 1 36.65 45.64 10.39 o 5 5 1 623.13 660.08 35.43 o 6 5 1 0.50 13.87 10.60 o 7 5 1 105.54 120.60 18.94 o 8 5 1 5.51 14.54 20.64 o 9 5 1 393.62 432.12 34.00 o 10 5 1 38.68 56.80 27.92 o -10 6 1 93.31 133.49 59.05 o -9 6 1 24.69 65.38 15.53 o -8 6 1 200.68 287.90 27.98 o -7 6 1 54.85 79.08 15.67 o -6 6 1 640.56 623.40 35.94 o -5 6 1 1022.30 838.44 49.95 o -4 6 1 1094.08 1061.60 54.49 o -3 6 1 0.97 9.94 17.45 o -2 6 1 1114.75 983.87 42.79 o -1 6 1 957.53 924.58 40.38 o 0 6 1 3152.12 3165.68 112.47 o 1 6 1 642.02 597.21 31.67 o 2 6 1 91.10 100.01 19.86 o 3 6 1 33.77 36.42 13.00 o 4 6 1 1496.10 1445.21 72.84 o 5 6 1 704.45 651.62 37.93 o 6 6 1 890.68 887.10 44.57 o 7 6 1 1333.26 1218.10 56.25 o 8 6 1 116.04 141.15 21.78 o 9 6 1 40.96 107.99 19.59 o -8 7 1 1.81 41.76 16.17 o -7 7 1 41.71 75.30 15.73 o -6 7 1 22.19 81.59 18.79 o -5 7 1 483.15 433.17 39.22 o -4 7 1 22.40 54.94 17.15 o -3 7 1 10.64 57.43 14.50 o -2 7 1 2.59 33.03 17.72 o -1 7 1 0.43 11.16 13.65 o 0 7 1 2.65 2.99 12.46 o 1 7 1 55.68 38.31 17.45 o 2 7 1 41.71 62.93 14.29 o 3 7 1 142.35 159.15 20.30 o 4 7 1 4.20 48.66 15.51 o 5 7 1 196.97 227.87 30.51 o 6 7 1 114.18 118.85 20.83 o 7 7 1 32.92 67.03 20.48 o -6 8 1 355.52 387.86 40.99 o -5 8 1 228.61 233.37 39.46 o -4 8 1 27.72 35.86 17.54 o -3 8 1 129.27 110.85 24.64 o -2 8 1 496.30 444.37 41.16 o -1 8 1 1289.88 1066.87 84.02 o 0 8 1 1198.25 1008.10 61.10 o 1 8 1 239.29 246.13 31.50 o 2 8 1 23.57 37.83 17.96 o 3 8 1 7.73 33.78 37.04 o 4 8 1 72.80 100.41 22.57 o 5 8 1 62.75 106.09 22.91 o 6 8 1 203.46 258.36 33.14 o -3 9 1 13.99 45.10 28.99 o -2 9 1 15.92 42.08 30.87 o -1 9 1 10.09 17.79 18.25 o 0 9 1 0.38 8.85 16.59 o 1 9 1 6.45 31.94 17.46 o 2 9 1 78.49 110.53 34.63 o -13 0 2 766.11 707.58 84.29 o -12 0 2 211.38 281.31 51.54 o -11 0 2 237.78 159.98 37.58 o -10 0 2 109.40 126.70 20.94 o -9 0 2 1085.13 986.74 52.07 o -8 0 2 2133.04 1912.28 82.14 o -7 0 2 3451.66 3075.60 111.24 o -6 0 2 9516.65 9736.40 469.21 o -5 0 2 214.66 267.84 26.31 o -4 0 2 34.16 28.97 6.17 o -3 0 2 419.23 465.55 20.18 o -2 0 2 29555.97 31212.23 849.98 o -1 0 2 22117.52 22522.14 1055.99 o 0 0 2 1028.83 1190.74 61.20 o 1 0 2 698.06 684.49 39.73 o 2 0 2 2297.64 2429.81 122.40 o 3 0 2 87.74 139.58 17.18 o 4 0 2 182.21 339.40 46.44 o 5 0 2 453.27 389.47 38.12 o 6 0 2 5521.82 5681.39 299.57 o 7 0 2 371.50 409.62 42.95 o 8 0 2 19.25 40.80 20.40 o 9 0 2 391.42 403.71 55.83 o 10 0 2 133.17 175.55 40.80 o 11 0 2 480.06 542.76 72.48 o -13 1 2 64.14 118.24 25.81 o -12 1 2 28.42 30.85 34.09 o -11 1 2 153.48 165.10 26.67 o -10 1 2 205.52 222.43 28.10 o -9 1 2 861.95 814.52 48.15 o -8 1 2 81.92 122.47 14.14 o -7 1 2 217.86 225.92 14.95 o -6 1 2 81.61 106.32 9.07 o -5 1 2 1277.50 1354.62 38.66 o -4 1 2 61.84 84.38 6.92 o -3 1 2 611.93 561.77 18.08 o -2 1 2 6.42 7.59 2.67 o -1 1 2 18.42 32.95 4.06 o 0 1 2 571.60 686.48 19.01 o 1 1 2 644.39 752.75 25.70 o 2 1 2 2416.96 2568.92 76.20 o 3 1 2 1595.06 1617.84 92.81 o 4 1 2 419.74 474.30 17.28 o 5 1 2 0.55 25.56 5.53 o 6 1 2 2054.20 1898.98 103.73 o 7 1 2 949.21 911.86 64.34 o 8 1 2 219.88 215.65 31.94 o 9 1 2 792.09 801.50 50.60 o 10 1 2 2.05 47.67 21.47 o 11 1 2 0.06 22.55 22.01 o -13 2 2 683.59 665.91 52.46 o -12 2 2 698.34 664.60 51.55 o -11 2 2 58.99 73.17 20.67 o -10 2 2 6.74 11.94 13.67 o -9 2 2 3.16 8.30 11.09 o -8 2 2 1166.05 972.58 40.98 o -7 2 2 2725.80 2593.18 85.19 o -6 2 2 6549.32 6900.85 191.98 o -5 2 2 1338.69 1432.56 41.07 o -4 2 2 1957.27 1914.76 45.24 o -3 2 2 1006.09 1074.11 31.54 o -2 2 2 50256.85 52866.89 1439.87 o -1 2 2 35793.59 38307.59 1035.16 o 0 2 2 732.86 821.64 32.75 o 1 2 2 264.05 237.71 9.55 o 2 2 2 3982.76 4681.69 144.20 o 3 2 2 3643.86 3638.28 93.92 o 4 2 2 324.15 263.39 11.82 o 5 2 2 4263.13 3940.41 93.16 o 6 2 2 3024.79 2803.64 200.65 o 7 2 2 697.68 701.76 49.12 o 8 2 2 28.66 43.32 15.72 o 9 2 2 136.55 165.99 27.09 o 10 2 2 334.95 338.18 47.78 o 11 2 2 440.61 430.83 43.49 o -12 3 2 13.68 52.08 22.01 o -11 3 2 217.70 204.13 31.13 o -10 3 2 466.42 463.51 41.54 o -9 3 2 1225.92 1027.48 79.19 o -8 3 2 117.47 102.45 15.42 o -7 3 2 540.79 611.87 31.42 o -6 3 2 2.36 11.74 8.05 o -5 3 2 1407.06 1371.52 41.54 o -4 3 2 3589.11 3678.01 95.93 o -3 3 2 2771.68 2794.86 65.17 o -2 3 2 1217.93 1153.16 33.78 o -1 3 2 141.85 211.79 11.39 o 0 3 2 21.37 33.11 8.05 o 1 3 2 2049.71 2076.20 59.43 o 2 3 2 111.89 107.55 6.78 o 3 3 2 186.77 176.08 12.87 o 4 3 2 51.51 34.64 10.94 o 5 3 2 192.88 166.57 16.97 o 6 3 2 211.95 235.47 20.86 o 7 3 2 451.67 513.86 31.28 o 8 3 2 651.70 619.04 54.93 o 9 3 2 838.33 840.03 85.63 o 10 3 2 472.39 467.72 45.71 o 11 3 2 37.06 51.78 20.62 o -12 4 2 230.87 234.88 35.10 o -11 4 2 109.01 108.42 26.00 o -10 4 2 4.65 4.06 13.98 o -9 4 2 72.27 99.35 37.59 o -8 4 2 146.80 146.73 21.17 o -7 4 2 500.32 532.55 31.43 o -6 4 2 336.12 291.45 23.21 o -5 4 2 536.81 517.62 28.11 o -4 4 2 989.35 1003.16 34.46 o -3 4 2 385.67 386.33 15.90 o -2 4 2 2669.24 2736.24 73.07 o -1 4 2 1634.86 1460.35 43.27 o 0 4 2 124.94 119.08 10.01 o 1 4 2 1824.96 1812.24 51.59 o 2 4 2 97.01 96.37 10.99 o 3 4 2 397.32 414.46 20.40 o 4 4 2 179.15 185.12 15.07 o 5 4 2 2367.78 2215.42 90.14 o 6 4 2 821.74 723.27 40.52 o 7 4 2 933.49 851.80 46.61 o 8 4 2 399.16 411.32 44.56 o 9 4 2 68.92 69.04 21.45 o 10 4 2 299.78 255.99 35.68 o -11 5 2 589.60 611.36 107.91 o -10 5 2 1140.81 1094.27 67.63 o -9 5 2 895.61 837.77 43.61 o -8 5 2 43.01 77.54 15.15 o -7 5 2 853.54 826.49 71.68 o -6 5 2 692.17 657.19 34.97 o -5 5 2 1452.89 1388.91 55.64 o -4 5 2 4898.05 4840.36 146.18 o -3 5 2 1258.86 1164.74 46.05 o -2 5 2 1144.16 1073.26 35.48 o -1 5 2 324.15 347.65 18.03 o 0 5 2 681.32 642.22 31.94 o 1 5 2 2708.22 2545.01 168.04 o 2 5 2 1591.71 1407.78 53.82 o 3 5 2 689.92 671.12 28.72 o 4 5 2 674.43 674.43 48.75 o 5 5 2 201.11 259.89 24.03 o 6 5 2 284.93 338.31 27.92 o 7 5 2 543.60 569.60 37.74 o 8 5 2 960.34 991.51 98.69 o 9 5 2 135.76 140.96 54.76 o -10 6 2 200.79 235.85 27.11 o -9 6 2 146.54 157.10 23.00 o -8 6 2 3.55 28.37 12.45 o -7 6 2 332.61 331.66 28.88 o -6 6 2 366.87 328.70 27.63 o -5 6 2 256.41 253.11 28.61 o -4 6 2 579.05 619.16 32.51 o -3 6 2 463.16 436.34 27.62 o -2 6 2 244.64 224.39 24.16 o -1 6 2 50.78 69.39 13.24 o 0 6 2 195.14 233.26 21.46 o 1 6 2 0.14 15.79 10.29 o 2 6 2 0.49 0.00 11.27 o 3 6 2 45.97 73.08 14.55 o 4 6 2 10.28 23.84 11.60 o 5 6 2 138.37 130.29 19.49 o 6 6 2 33.51 60.95 14.83 o 7 6 2 6.56 50.31 17.25 o 8 6 2 46.93 58.79 15.37 o -9 7 2 424.95 477.24 38.15 o -8 7 2 70.36 98.44 18.86 o -7 7 2 0.47 20.97 13.01 o -6 7 2 47.14 112.72 22.69 o -5 7 2 324.97 330.89 34.83 o -4 7 2 1078.14 1058.31 58.81 o 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