#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/25/2212557.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_2212557_Fobs loop_ _publ_author_name 'Gu, Ke-Qiang' 'Sun, Yu-Xi' 'Zhang, Ran' 'Zhang, Nian-Wei' 'Che, Hong-Wen' _publ_section_title ; Tris(glycinato-\k^2^N,O)cobalt(III) ; _journal_coeditor_code GW2001 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m740 _journal_page_last m742 _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 99.621 _cell_angle_gamma 90.000 _cell_length_a 5.3029 _cell_length_b 13.6161 _cell_length_c 13.6902 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file gw2001Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.45 _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 0 610.01 641.18 17.21 o 2 0 0 4165.24 4043.68 82.19 o 3 0 0 3321.59 3334.12 107.49 o 4 0 0 1607.76 1534.72 66.86 o 5 0 0 638.23 655.58 53.38 o 6 0 0 369.55 270.47 54.73 o 1 1 0 9109.36 9756.96 123.07 o 2 1 0 3653.76 3635.27 53.22 o 3 1 0 27.34 23.60 7.55 o 4 1 0 896.59 883.76 35.34 o 5 1 0 435.07 405.95 31.16 o 6 1 0 137.67 133.90 21.96 o 0 2 0 15951.87 17533.92 305.48 o 1 2 0 1064.58 1001.81 17.89 o 2 2 0 653.78 587.33 14.66 o 3 2 0 4.63 7.43 6.73 o 4 2 0 1475.37 1373.17 44.20 o 5 2 0 99.28 134.28 20.90 o 6 2 0 163.77 179.34 29.73 o 1 3 0 4016.51 4143.65 57.63 o 2 3 0 2150.27 2145.51 35.73 o 3 3 0 3020.80 2739.49 65.63 o 4 3 0 1064.87 961.05 32.88 o 5 3 0 1176.18 1142.28 45.31 o 6 3 0 800.03 725.03 53.93 o 0 4 0 7844.61 9144.81 168.08 o 1 4 0 4050.03 4056.21 57.85 o 2 4 0 683.38 713.26 17.98 o 3 4 0 326.35 389.71 20.60 o 4 4 0 18.46 19.83 13.31 o 5 4 0 13.78 54.96 17.49 o 6 4 0 223.74 272.46 35.17 o 1 5 0 6137.09 6185.65 85.71 o 2 5 0 138.51 158.00 10.43 o 3 5 0 2885.85 2540.76 118.55 o 4 5 0 488.33 495.62 33.00 o 5 5 0 993.95 845.13 53.72 o 6 5 0 913.76 918.38 176.55 o 0 6 0 14021.76 15208.65 277.16 o 1 6 0 2847.00 3051.15 49.00 o 2 6 0 2595.23 2471.19 43.04 o 3 6 0 363.79 349.60 26.23 o 4 6 0 2101.67 2037.57 127.97 o 5 6 0 526.59 514.69 42.54 o 6 6 0 33.93 38.18 43.71 o 1 7 0 963.69 916.22 25.22 o 2 7 0 316.97 371.13 22.26 o 3 7 0 8.04 -3.85 11.11 o 4 7 0 19.89 14.11 13.30 o 5 7 0 4.56 24.45 20.42 o 6 7 0 5.47 11.30 25.03 o 0 8 0 3808.63 3709.21 84.41 o 1 8 0 984.71 952.30 24.81 o 2 8 0 1169.85 1084.28 33.06 o 3 8 0 105.86 73.96 23.10 o 4 8 0 491.36 545.19 58.45 o 5 8 0 77.74 86.06 21.72 o 6 8 0 358.68 442.43 85.51 o 1 9 0 782.40 773.26 28.71 o 2 9 0 116.72 122.84 16.20 o 3 9 0 12.02 25.62 14.50 o 4 9 0 0.21 15.81 15.59 o 5 9 0 148.66 201.04 29.53 o 0 10 0 80.08 72.69 20.87 o 1 10 0 1274.33 1228.15 37.06 o 2 10 0 1953.80 2025.27 50.58 o 3 10 0 10.08 22.35 21.53 o 4 10 0 249.31 280.67 29.77 o 5 10 0 276.37 325.44 40.67 o 1 11 0 2407.80 2200.65 53.53 o 2 11 0 1015.23 1073.04 43.23 o 3 11 0 1206.92 1243.46 51.74 o 4 11 0 152.80 182.48 25.92 o 5 11 0 234.97 250.93 43.37 o 0 12 0 0.13 3.89 34.79 o 1 12 0 20.44 16.81 14.98 o 2 12 0 41.84 42.13 17.47 o 3 12 0 12.76 21.94 19.32 o 4 12 0 6.93 42.60 18.50 o 1 13 0 604.07 626.94 39.40 o 2 13 0 186.70 236.09 31.28 o 3 13 0 191.07 219.45 26.59 o 4 13 0 26.83 73.14 21.27 o 0 14 0 9.88 17.39 20.04 o 1 14 0 0.72 -16.40 19.06 o 2 14 0 412.82 378.60 40.46 o 3 14 0 34.80 30.93 20.92 o 4 14 0 56.59 92.32 25.65 o 1 15 0 373.40 406.24 35.96 o 2 15 0 139.53 170.04 47.00 o 3 15 0 9.53 92.97 35.53 o 0 16 0 602.71 448.73 53.86 o 1 16 0 154.09 192.97 39.25 o 2 16 0 945.15 983.53 86.58 o 1 17 0 7.57 10.83 20.11 o -6 1 1 163.89 129.95 22.22 o -5 1 1 757.60 776.13 40.11 o -4 1 1 747.96 688.40 35.73 o -3 1 1 2384.93 2198.54 39.79 o -2 1 1 347.94 391.33 12.54 o -1 1 1 20942.67 22193.77 272.61 o 0 1 1 273.36 258.44 5.51 o 1 1 1 7734.60 7734.34 110.34 o 2 1 1 25.23 19.41 5.47 o 3 1 1 4183.40 3835.03 59.88 o 4 1 1 596.83 529.93 44.85 o 5 1 1 105.50 84.46 22.01 o 6 1 1 1016.91 951.08 61.19 o -6 2 1 490.36 526.76 49.81 o -5 2 1 145.70 130.53 23.06 o -4 2 1 512.46 508.49 25.77 o -3 2 1 1293.16 1313.83 34.72 o -2 2 1 3371.12 3771.13 55.44 o -1 2 1 1592.61 1700.19 26.55 o 0 2 1 7082.57 7893.81 99.96 o 1 2 1 118.98 116.75 12.70 o 2 2 1 1134.86 1075.81 26.14 o 3 2 1 329.88 312.73 18.75 o 4 2 1 1267.01 1078.29 39.11 o 5 2 1 106.70 105.16 18.99 o 6 2 1 415.01 361.28 40.12 o -6 3 1 202.51 264.99 34.01 o -5 3 1 30.10 43.92 17.93 o -4 3 1 544.99 535.52 25.77 o -3 3 1 1780.60 1785.17 34.78 o -2 3 1 48.92 60.54 8.27 o -1 3 1 480.85 550.71 16.05 o 0 3 1 525.43 602.88 13.22 o 1 3 1 565.70 612.46 15.04 o 2 3 1 5.48 -1.84 5.86 o 3 3 1 2040.44 1878.23 42.92 o 4 3 1 275.10 291.56 30.04 o 5 3 1 43.33 60.14 16.56 o 6 3 1 5.69 25.94 21.94 o -6 4 1 169.04 224.21 39.68 o -5 4 1 1077.21 1058.27 78.89 o -4 4 1 2179.95 2141.49 50.79 o -3 4 1 1820.98 1816.19 35.57 o -2 4 1 3147.93 3052.03 62.23 o -1 4 1 12.69 14.78 6.73 o 0 4 1 7379.41 8105.12 106.50 o 1 4 1 359.71 368.62 13.19 o 2 4 1 3311.63 3195.35 50.05 o 3 4 1 2401.38 2298.41 49.59 o 4 4 1 1652.09 1558.94 45.21 o 5 4 1 697.78 673.34 47.62 o 6 4 1 215.10 207.39 34.18 o -6 5 1 54.33 82.49 27.71 o -5 5 1 126.39 141.62 25.62 o -4 5 1 114.57 137.56 20.51 o -3 5 1 555.86 554.18 25.69 o -2 5 1 925.79 901.56 21.04 o -1 5 1 5425.31 5693.16 89.11 o 0 5 1 492.70 538.05 15.17 o 1 5 1 228.97 257.67 13.98 o 2 5 1 291.24 321.15 13.85 o 3 5 1 1071.33 985.37 55.95 o 4 5 1 21.98 18.73 13.93 o 5 5 1 51.70 45.03 18.97 o 6 5 1 363.58 378.08 42.30 o -6 6 1 239.59 248.74 35.87 o -5 6 1 222.49 287.25 33.03 o -4 6 1 1029.62 1023.84 42.74 o -3 6 1 249.12 250.76 23.00 o -2 6 1 2852.53 2729.47 53.38 o -1 6 1 3543.89 3767.29 65.50 o 0 6 1 9448.05 10213.87 135.62 o 1 6 1 1174.11 1214.31 26.29 o 2 6 1 1315.72 1297.98 28.37 o 3 6 1 834.31 839.24 29.70 o 4 6 1 34.12 51.78 15.39 o 5 6 1 339.31 301.67 34.39 o 6 6 1 454.17 409.05 44.20 o -6 7 1 254.81 230.41 35.80 o -5 7 1 349.98 328.76 35.62 o -4 7 1 446.24 502.63 34.68 o -3 7 1 431.10 411.17 28.79 o -2 7 1 265.06 269.30 22.37 o -1 7 1 6266.14 6511.14 104.21 o 0 7 1 330.08 417.24 15.63 o 1 7 1 9021.43 9205.50 126.65 o 2 7 1 558.64 530.42 19.73 o 3 7 1 1295.19 1382.84 46.80 o 4 7 1 107.36 110.03 20.82 o 5 7 1 162.37 159.11 25.19 o 6 7 1 216.77 176.59 31.20 o -6 8 1 3.60 2.66 44.22 o -5 8 1 16.04 14.41 16.53 o -4 8 1 41.50 96.13 18.60 o -3 8 1 1179.44 1089.14 66.31 o -2 8 1 178.01 195.53 17.58 o -1 8 1 2215.53 2256.53 48.88 o 0 8 1 122.86 187.90 12.57 o 1 8 1 206.38 237.54 14.50 o 2 8 1 211.97 202.81 17.57 o 3 8 1 41.37 63.93 16.94 o 4 8 1 6.37 11.62 13.86 o 5 8 1 54.32 63.57 20.18 o -5 9 1 222.37 265.49 41.72 o -4 9 1 2.59 18.49 25.80 o -3 9 1 1372.31 1455.63 101.02 o -2 9 1 492.74 529.81 34.50 o -1 9 1 866.35 840.03 32.24 o 0 9 1 25.94 31.25 11.27 o 1 9 1 3091.11 2877.24 59.52 o 2 9 1 44.84 41.97 11.91 o 3 9 1 1599.47 1499.99 51.70 o 4 9 1 114.02 135.28 40.46 o 5 9 1 768.24 709.27 53.11 o -5 10 1 44.09 64.30 20.24 o -4 10 1 351.38 381.38 33.94 o -3 10 1 521.49 531.78 36.57 o -2 10 1 2079.48 2032.39 50.64 o -1 10 1 6.51 19.84 10.93 o 0 10 1 293.34 259.69 24.63 o 1 10 1 0.26 4.56 12.81 o 2 10 1 522.82 617.63 35.23 o 3 10 1 304.73 318.92 29.65 o 4 10 1 551.52 580.39 40.91 o 5 10 1 527.62 521.89 47.89 o -5 11 1 94.34 152.34 27.60 o -4 11 1 52.39 98.71 27.23 o -3 11 1 703.98 863.28 68.84 o -2 11 1 183.43 202.31 20.48 o -1 11 1 85.88 87.21 15.40 o 0 11 1 31.39 37.52 19.26 o 1 11 1 463.81 502.02 27.68 o 2 11 1 5.22 28.53 13.51 o 3 11 1 44.23 69.91 18.65 o 4 11 1 265.89 316.47 32.93 o 5 11 1 185.70 160.59 31.81 o -5 12 1 406.41 496.49 52.38 o -4 12 1 579.78 582.80 42.90 o -3 12 1 246.67 326.80 31.01 o -2 12 1 3306.87 3224.17 82.40 o -1 12 1 7.40 0.97 12.42 o 0 12 1 173.07 177.67 24.05 o 1 12 1 5.87 1.22 14.59 o 2 12 1 1858.80 1737.45 56.99 o 3 12 1 139.00 182.98 25.10 o 4 12 1 953.08 1024.77 56.87 o -4 13 1 14.86 39.25 20.17 o -3 13 1 193.88 231.07 27.58 o -2 13 1 70.28 56.43 17.03 o -1 13 1 9.00 22.72 14.82 o 0 13 1 17.05 34.26 17.47 o 1 13 1 0.90 -2.43 14.76 o 2 13 1 418.66 446.17 65.45 o 3 13 1 523.50 559.47 40.59 o 4 13 1 0.14 13.03 23.07 o -4 14 1 40.37 54.94 24.45 o -3 14 1 236.79 246.13 41.80 o -2 14 1 953.50 941.30 55.24 o -1 14 1 106.01 109.81 20.42 o 0 14 1 1046.19 973.85 46.76 o 1 14 1 206.43 187.83 39.06 o 2 14 1 758.23 675.63 51.10 o 3 14 1 86.37 154.36 29.79 o 4 14 1 155.74 186.19 31.04 o -3 15 1 668.64 609.67 67.84 o -2 15 1 314.93 314.81 38.36 o -1 15 1 1245.21 1144.18 50.74 o 0 15 1 45.68 24.14 15.59 o 1 15 1 1118.11 990.85 49.44 o 2 15 1 24.08 76.91 23.32 o 3 15 1 192.06 274.72 38.51 o -2 16 1 0.15 -8.60 26.91 o -1 16 1 1.37 6.01 30.75 o 0 16 1 6.74 30.43 17.51 o 1 16 1 66.93 59.44 20.34 o 2 16 1 13.52 38.18 25.76 o -1 17 1 835.08 711.13 137.60 o 0 17 1 3.80 41.13 28.71 o 1 17 1 489.93 398.50 45.13 o -6 0 2 148.80 159.56 33.02 o -5 0 2 1127.97 1128.33 61.32 o -4 0 2 4946.40 4851.64 140.47 o -3 0 2 1330.82 1183.23 47.72 o -2 0 2 97.36 73.79 9.95 o -1 0 2 1363.43 1499.03 34.14 o 0 0 2 26716.79 27354.48 578.38 o 1 0 2 3482.88 3665.63 72.09 o 2 0 2 9492.24 9671.47 179.86 o 3 0 2 1756.19 1718.56 70.94 o 4 0 2 78.40 73.95 21.74 o 5 0 2 20.51 27.63 21.38 o 6 0 2 902.50 945.47 72.74 o -6 1 2 12.74 56.65 20.88 o -5 1 2 153.72 182.07 22.02 o -4 1 2 605.99 620.26 26.74 o -3 1 2 46.50 72.65 8.71 o -2 1 2 558.62 545.83 17.79 o -1 1 2 1388.50 1677.01 28.73 o 0 1 2 5.33 5.44 1.98 o 1 1 2 4831.76 4892.22 66.14 o 2 1 2 551.30 490.07 20.28 o 3 1 2 97.37 103.33 13.05 o 4 1 2 112.80 110.15 18.51 o 5 1 2 9.69 33.97 15.03 o 6 1 2 182.87 161.25 25.82 o -6 2 2 1.08 34.64 19.09 o -5 2 2 864.49 841.53 40.18 o -4 2 2 1661.12 1642.29 50.90 o -3 2 2 451.60 535.58 19.65 o -2 2 2 10.54 13.75 4.79 o -1 2 2 1563.09 1654.97 30.00 o 0 2 2 1622.31 1659.60 25.53 o 1 2 2 2780.48 2890.24 42.69 o 2 2 2 5472.48 5330.73 96.98 o 3 2 2 441.69 389.93 22.44 o 4 2 2 329.07 338.73 34.93 o 5 2 2 2.02 24.52 14.44 o 6 2 2 282.69 278.21 30.34 o -6 3 2 314.06 353.30 37.55 o -5 3 2 292.68 361.86 36.03 o -4 3 2 2013.29 1976.82 47.41 o -3 3 2 123.55 113.37 12.76 o -2 3 2 63.72 108.96 13.00 o -1 3 2 364.88 433.10 14.74 o 0 3 2 10285.18 11117.93 141.48 o 1 3 2 798.47 687.56 21.81 o 2 3 2 22.85 18.38 7.71 o 3 3 2 4165.42 3758.14 78.05 o 4 3 2 42.69 59.00 15.49 o 5 3 2 196.80 215.41 25.10 o 6 3 2 468.23 444.90 122.46 o -6 4 2 0.03 -7.20 19.19 o -5 4 2 33.68 61.76 18.60 o -4 4 2 147.38 158.34 20.89 o -3 4 2 859.85 945.16 23.85 o -2 4 2 3.98 5.00 4.66 o -1 4 2 149.57 181.53 11.68 o 0 4 2 2713.42 3030.60 45.65 o 1 4 2 66.13 77.63 8.11 o 2 4 2 598.50 625.36 24.30 o 3 4 2 571.49 571.58 29.60 o 4 4 2 21.72 21.68 13.80 o 5 4 2 3.68 7.84 21.23 o 6 4 2 3.37 42.14 24.44 o -6 5 2 563.30 617.22 50.74 o -5 5 2 1282.17 1201.30 55.88 o -4 5 2 1231.69 1072.60 42.77 o -3 5 2 4101.89 4012.40 106.39 o -2 5 2 258.97 258.30 15.60 o -1 5 2 663.47 589.88 19.28 o 0 5 2 116.69 124.05 8.58 o 1 5 2 4650.39 4698.58 68.98 o 2 5 2 1349.52 1392.97 28.90 o 3 5 2 2942.89 2652.46 64.22 o 4 5 2 1449.07 1401.83 41.39 o 5 5 2 620.62 611.30 46.72 o 6 5 2 458.60 390.13 43.07 o -6 6 2 32.67 75.82 32.03 o -5 6 2 146.88 151.56 27.08 o -4 6 2 772.71 804.88 40.58 o -3 6 2 230.10 279.35 22.90 o -2 6 2 732.44 729.38 24.78 o -1 6 2 469.47 509.79 20.05 o 0 6 2 1208.31 1157.49 24.81 o 1 6 2 716.56 742.06 20.70 o 2 6 2 3054.96 2872.45 49.37 o 3 6 2 113.33 147.76 16.28 o 4 6 2 650.57 702.60 39.10 o 5 6 2 343.22 349.50 40.81 o 6 6 2 49.49 101.07 28.72 o -6 7 2 177.40 169.98 32.19 o -5 7 2 69.34 63.21 19.70 o -4 7 2 33.28 46.72 15.52 o -3 7 2 1871.16 1847.19 54.29 o -2 7 2 822.54 786.97 27.28 o -1 7 2 1673.60 1785.68 40.20 o 0 7 2 727.18 830.91 22.19 o 1 7 2 2395.47 2348.89 43.36 o 2 7 2 924.34 951.72 37.53 o 3 7 2 17.89 34.98 14.72 o 4 7 2 838.49 828.98 43.49 o 5 7 2 267.01 358.78 43.93 o 6 7 2 14.03 -6.67 29.17 o -6 8 2 12.10 8.19 27.20 o -5 8 2 249.39 250.26 32.89 o -4 8 2 519.46 551.89 36.76 o -3 8 2 265.56 264.62 25.74 o -2 8 2 2083.97 1960.18 46.52 o -1 8 2 119.11 143.06 14.81 o 0 8 2 9379.77 9437.30 130.76 o 1 8 2 7.99 -4.25 6.86 o 2 8 2 2901.34 2858.94 69.90 o 3 8 2 117.97 86.74 18.84 o 4 8 2 392.87 419.88 33.40 o 5 8 2 60.80 85.85 42.03 o -5 9 2 232.40 276.73 30.69 o -4 9 2 111.43 130.39 22.24 o -3 9 2 179.67 190.56 32.51 o -2 9 2 366.47 402.15 24.46 o -1 9 2 60.20 73.72 13.77 o 0 9 2 355.70 421.87 19.74 o 1 9 2 68.84 79.58 11.63 o 2 9 2 323.76 346.91 27.08 o 3 9 2 19.37 33.78 14.98 o 4 9 2 77.65 114.35 21.36 o 5 9 2 58.79 42.20 19.84 o -5 10 2 971.01 980.19 57.88 o -4 10 2 956.60 974.24 50.17 o -3 10 2 11.16 16.68 12.87 o -2 10 2 3891.18 3726.65 75.33 o -1 10 2 23.11 26.07 11.54 o 0 10 2 2246.19 2079.78 49.22 o 1 10 2 87.56 117.88 15.62 o 2 10 2 1393.59 1441.17 49.33 o 3 10 2 1657.84 1545.99 57.17 o 4 10 2 529.56 506.30 38.54 o 5 10 2 229.31 264.41 36.22 o -5 11 2 520.91 704.33 50.28 o -4 11 2 511.29 555.92 40.81 o -3 11 2 3227.52 3294.85 85.96 o -2 11 2 123.03 144.67 18.47 o -1 11 2 1906.46 1870.54 91.96 o 0 11 2 12.05 0.73 16.67 o 1 11 2 2121.42 2000.06 59.48 o 2 11 2 2002.08 2039.02 70.75 o 3 11 2 380.27 367.87 32.78 o 4 11 2 1111.86 1147.28 67.32 o 5 11 2 329.34 267.84 37.26 o -5 12 2 18.29 42.60 38.30 o -4 12 2 37.47 83.56 21.41 o -3 12 2 0.38 5.80 13.75 o -2 12 2 91.78 121.58 17.00 o -1 12 2 141.64 140.07 17.41 o 0 12 2 103.83 108.40 21.76 o 1 12 2 3.65 -5.17 17.82 o 2 12 2 23.28 24.00 14.37 o 3 12 2 69.37 79.39 21.34 o 4 12 2 0.06 -0.89 23.16 o -4 13 2 58.15 68.62 25.88 o -3 13 2 1119.68 1099.93 51.81 o -2 13 2 93.52 99.58 18.29 o -1 13 2 421.67 418.72 32.92 o 0 13 2 35.13 35.09 15.53 o 1 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