#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210665.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_2210665_Fobs loop_ _publ_author_name 'Li, Hong-Juan' 'Sun, Li-Mei' 'Liu, Zhi-Hong' _publ_section_title ; Bis(diethylenetriamine-\k^3^N)cobalt(II) dichloride monohydrate ; _journal_coeditor_code HY2011 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2522 _journal_page_last m2523 _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 102.097 _cell_angle_gamma 90.000 _cell_length_a 13.4593 _cell_length_b 8.8170 _cell_length_c 13.9511 _exptl_crystal_F_000 748.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file hy2011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060424e in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.54 _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 7.58 48.96 5.04 o 2 0 0 23244.88 23847.09 606.77 o 3 0 0 3727.45 4277.98 82.63 o 4 0 0 487.21 544.90 24.41 o 5 0 0 71.23 61.01 8.24 o 6 0 0 10964.63 12308.97 470.63 o 7 0 0 4402.16 4848.97 102.32 o 8 0 0 754.02 793.16 29.52 o 9 0 0 699.30 722.93 30.13 o 10 0 0 737.74 804.19 41.73 o 11 0 0 99.23 92.30 28.28 o 12 0 0 1399.48 1533.26 84.99 o 13 0 0 4704.23 5022.92 187.52 o 14 0 0 2188.05 2179.50 111.23 o 15 0 0 388.07 358.60 53.71 o 1 1 0 8625.59 8705.61 254.59 o 2 1 0 693.75 763.31 43.85 o 3 1 0 412.06 384.30 12.45 o 4 1 0 2856.09 3394.83 143.22 o 5 1 0 163.15 185.70 9.45 o 6 1 0 7939.38 9039.96 316.85 o 7 1 0 8070.53 8862.03 213.31 o 8 1 0 68.12 74.24 11.05 o 9 1 0 325.30 267.18 19.02 o 10 1 0 917.10 1004.92 33.23 o 11 1 0 149.01 157.14 17.72 o 12 1 0 1050.46 998.29 60.59 o 13 1 0 6.10 14.83 16.97 o 14 1 0 692.10 649.66 42.60 o 15 1 0 104.91 141.30 30.46 o 0 2 0 291.08 284.58 16.08 o 1 2 0 3459.98 3656.82 38.34 o 2 2 0 3597.88 3752.81 135.94 o 3 2 0 1486.23 1508.93 50.13 o 4 2 0 3703.76 3738.33 158.13 o 5 2 0 521.95 553.21 30.11 o 6 2 0 68.54 53.70 7.66 o 7 2 0 64.83 50.31 6.29 o 8 2 0 71.48 46.72 10.28 o 9 2 0 46.94 47.27 12.87 o 10 2 0 740.61 711.49 34.38 o 11 2 0 75.80 36.60 13.61 o 12 2 0 882.77 873.07 34.71 o 13 2 0 29.64 17.24 14.84 o 14 2 0 46.55 40.46 37.60 o 15 2 0 539.64 576.50 67.85 o 1 3 0 24752.00 24654.11 273.98 o 2 3 0 1160.43 1149.47 18.26 o 3 3 0 18.06 19.45 3.35 o 4 3 0 1108.49 1005.21 36.94 o 5 3 0 4820.26 4583.02 120.82 o 6 3 0 202.00 229.57 12.29 o 7 3 0 813.06 738.71 40.39 o 8 3 0 3187.20 3464.88 157.13 o 9 3 0 527.10 549.61 21.14 o 10 3 0 3.18 -14.10 9.40 o 11 3 0 41.63 53.87 21.62 o 12 3 0 496.27 467.72 34.18 o 13 3 0 470.94 462.05 35.27 o 14 3 0 1696.06 1722.03 76.26 o 15 3 0 0.91 30.62 33.84 o 0 4 0 14997.67 15820.91 285.83 o 1 4 0 967.20 903.57 37.07 o 2 4 0 16754.14 17128.89 255.60 o 3 4 0 4.86 6.13 3.82 o 4 4 0 3228.22 3128.23 50.01 o 5 4 0 1213.03 1109.12 28.37 o 6 4 0 2701.64 2650.32 81.03 o 7 4 0 883.37 813.31 23.59 o 8 4 0 1672.03 1671.89 45.77 o 9 4 0 263.32 277.72 24.60 o 10 4 0 435.30 400.40 24.67 o 11 4 0 1334.80 1320.40 43.97 o 12 4 0 1120.43 1087.39 60.91 o 13 4 0 333.15 343.04 36.17 o 14 4 0 22.38 16.39 23.53 o 1 5 0 0.99 -3.61 4.02 o 2 5 0 842.75 828.63 16.74 o 3 5 0 37.31 15.33 7.13 o 4 5 0 978.75 835.62 27.17 o 5 5 0 910.95 809.15 27.53 o 6 5 0 279.85 263.69 19.61 o 7 5 0 11.80 -11.37 14.41 o 8 5 0 414.62 409.80 24.23 o 9 5 0 508.50 500.17 43.01 o 10 5 0 194.85 162.35 20.78 o 11 5 0 14.06 27.39 15.88 o 12 5 0 519.33 512.34 31.37 o 13 5 0 84.24 52.37 24.63 o 0 6 0 980.03 918.82 49.62 o 1 6 0 23.76 17.98 11.38 o 2 6 0 570.03 578.47 18.45 o 3 6 0 42.63 21.76 9.33 o 4 6 0 499.77 465.63 24.11 o 5 6 0 341.41 301.65 26.74 o 6 6 0 73.34 35.37 12.57 o 7 6 0 9.21 -4.64 10.88 o 8 6 0 31.54 26.52 13.64 o 9 6 0 380.23 417.62 26.53 o 10 6 0 210.00 243.48 24.82 o 11 6 0 32.89 -1.38 16.00 o 12 6 0 58.20 49.48 18.45 o 1 7 0 950.70 950.89 31.04 o 2 7 0 71.70 28.39 14.62 o 3 7 0 4035.03 4451.89 104.68 o 4 7 0 167.70 184.33 56.89 o 5 7 0 647.41 650.49 27.67 o 6 7 0 52.73 37.61 13.54 o 7 7 0 208.98 218.39 24.82 o 8 7 0 48.80 46.27 15.31 o 9 7 0 651.23 709.23 33.41 o 10 7 0 636.28 647.04 33.47 o 11 7 0 432.02 494.01 35.58 o 0 8 0 46.11 78.65 19.06 o 1 8 0 0.98 -6.72 14.02 o 2 8 0 629.61 661.31 65.15 o 3 8 0 173.46 247.60 28.27 o 4 8 0 1096.82 1179.44 57.40 o 5 8 0 195.98 209.43 61.83 o 6 8 0 335.79 391.69 32.22 o 7 8 0 68.23 86.46 25.54 o 8 8 0 415.62 398.54 34.60 o 9 8 0 270.08 320.13 36.10 o 10 8 0 262.70 265.31 31.44 o 1 9 0 2.80 0.09 13.27 o 2 9 0 45.28 47.71 18.75 o 3 9 0 18.60 8.66 17.05 o 4 9 0 48.16 36.26 21.49 o 5 9 0 0.14 1.58 18.08 o 6 9 0 14.32 7.00 36.94 o 7 9 0 7.93 1.04 19.58 o 8 9 0 79.21 130.22 28.45 o 0 10 0 218.28 217.77 38.88 o 1 10 0 7.40 17.17 16.68 o 2 10 0 278.48 340.63 46.70 o 3 10 0 26.63 34.85 20.84 o 4 10 0 280.84 376.73 36.32 o -15 1 1 10.88 23.41 21.22 o -14 1 1 211.46 189.77 30.38 o -13 1 1 477.41 510.23 36.26 o -12 1 1 1353.42 1411.00 57.64 o -11 1 1 32.48 4.29 11.71 o -10 1 1 157.86 147.23 18.60 o -9 1 1 250.23 298.60 18.73 o -8 1 1 10.74 0.59 8.21 o -7 1 1 500.61 446.49 21.04 o -6 1 1 13695.73 14999.69 1014.19 o -5 1 1 513.44 604.25 29.14 o -4 1 1 30133.38 31919.63 1755.36 o -3 1 1 1064.33 1207.45 80.84 o -2 1 1 3754.47 3744.57 273.22 o -1 1 1 289.36 283.31 15.80 o 0 1 1 15186.95 14827.67 185.01 o 1 1 1 1607.14 1622.97 33.28 o 2 1 1 7771.90 8737.37 128.43 o 3 1 1 1470.65 1898.68 88.26 o 4 1 1 1017.70 1086.60 24.99 o 5 1 1 339.93 428.86 30.22 o 6 1 1 1701.43 2044.27 44.99 o 7 1 1 326.23 340.74 15.50 o 8 1 1 3736.70 4166.83 122.73 o 9 1 1 3649.11 4114.23 67.41 o 10 1 1 236.49 227.45 19.04 o 11 1 1 163.14 173.09 23.69 o 12 1 1 61.81 38.01 15.56 o 13 1 1 283.92 405.40 34.79 o 14 1 1 307.06 345.00 37.64 o 15 1 1 986.75 996.37 97.09 o -15 2 1 2.91 -13.02 20.80 o -14 2 1 913.51 938.91 59.34 o -13 2 1 120.67 135.12 19.84 o -12 2 1 144.46 136.16 19.11 o -11 2 1 1141.10 1241.77 63.37 o -10 2 1 15.00 -9.50 9.85 o -9 2 1 79.20 67.45 12.06 o -8 2 1 1.00 -1.41 6.49 o -7 2 1 5681.87 6152.23 212.16 o -6 2 1 64.03 52.04 10.46 o -5 2 1 8810.01 8800.66 719.95 o -4 2 1 640.48 607.34 60.23 o -3 2 1 17.64 15.69 4.93 o -2 2 1 9.26 12.68 3.53 o -1 2 1 271.34 249.97 10.86 o 0 2 1 1211.22 1275.61 41.98 o 1 2 1 985.13 1006.06 27.45 o 2 2 1 2450.81 2578.97 50.12 o 3 2 1 2188.58 2265.34 30.70 o 4 2 1 4.83 18.05 13.92 o 5 2 1 306.76 258.89 11.35 o 6 2 1 710.14 721.74 16.80 o 7 2 1 4043.85 4445.84 102.49 o 8 2 1 2834.30 3119.87 121.40 o 9 2 1 5.35 -0.92 8.47 o 10 2 1 1273.35 1363.92 43.02 o 11 2 1 488.92 465.95 25.06 o 12 2 1 398.81 436.10 26.92 o 13 2 1 25.38 11.93 15.21 o 14 2 1 755.09 775.48 46.82 o 15 2 1 31.27 4.47 43.59 o -15 3 1 10.92 6.50 29.31 o -14 3 1 873.39 862.46 48.26 o -13 3 1 2.64 -12.13 18.03 o -12 3 1 61.07 43.25 14.52 o -11 3 1 34.75 0.84 11.87 o -10 3 1 164.05 189.53 25.76 o -9 3 1 85.75 53.37 11.18 o -8 3 1 3378.10 3331.14 143.27 o -7 3 1 7.06 3.55 6.93 o -6 3 1 92.23 93.30 11.33 o -5 3 1 676.15 623.83 46.36 o -4 3 1 978.14 880.97 66.22 o -3 3 1 494.27 490.51 23.45 o -2 3 1 6249.32 6465.54 267.34 o -1 3 1 2775.87 2831.08 49.24 o 0 3 1 6034.83 6231.19 83.26 o 1 3 1 5.59 -1.12 2.99 o 2 3 1 52.69 56.26 6.49 o 3 3 1 4.24 4.76 2.97 o 4 3 1 1234.45 1164.15 23.96 o 5 3 1 796.68 696.31 18.83 o 6 3 1 3593.83 3697.46 60.02 o 7 3 1 42.30 26.42 8.11 o 8 3 1 1.90 -11.39 7.63 o 9 3 1 77.98 70.40 12.16 o 10 3 1 682.71 617.24 28.59 o 11 3 1 1.93 -10.96 11.50 o 12 3 1 275.02 314.73 33.22 o 13 3 1 719.21 780.54 35.99 o 14 3 1 49.47 38.60 23.06 o -14 4 1 0.15 -16.62 20.23 o -13 4 1 86.31 48.41 22.58 o -12 4 1 329.77 331.42 35.56 o -11 4 1 165.95 183.73 43.10 o -10 4 1 933.99 958.97 35.59 o -9 4 1 129.93 128.13 16.55 o -8 4 1 90.00 65.26 33.12 o -7 4 1 62.96 39.24 14.44 o -6 4 1 392.73 391.02 19.58 o -5 4 1 10126.00 10292.28 290.15 o -4 4 1 4.47 2.05 4.26 o -3 4 1 2120.76 2129.13 62.43 o -2 4 1 440.64 401.56 17.19 o -1 4 1 25.63 9.61 5.90 o 0 4 1 1183.37 1128.39 26.69 o 1 4 1 7562.47 7637.90 91.40 o 2 4 1 1086.76 1075.49 19.41 o 3 4 1 19.54 26.72 4.83 o 4 4 1 808.98 756.98 15.70 o 5 4 1 393.98 376.89 14.46 o 6 4 1 698.49 668.82 20.68 o 7 4 1 283.50 265.29 16.64 o 8 4 1 279.24 261.68 17.46 o 9 4 1 313.80 309.03 19.35 o 10 4 1 384.50 380.99 24.46 o 11 4 1 25.71 27.01 14.62 o 12 4 1 11.77 -10.45 18.00 o 13 4 1 21.40 -5.32 20.88 o 14 4 1 299.34 337.68 53.97 o -13 5 1 54.87 68.01 25.91 o -12 5 1 321.95 374.01 45.07 o -11 5 1 213.71 222.23 24.08 o -10 5 1 547.81 560.66 28.30 o -9 5 1 73.78 66.56 15.35 o -8 5 1 666.59 650.07 36.66 o -7 5 1 79.21 32.68 26.63 o -6 5 1 6463.51 6571.49 236.51 o -5 5 1 6.27 -0.89 7.99 o -4 5 1 2253.22 2130.49 70.58 o -3 5 1 2427.33 2420.52 52.42 o -2 5 1 6272.57 6414.52 104.68 o -1 5 1 34.80 30.04 11.11 o 0 5 1 2125.72 2104.49 35.65 o 1 5 1 982.32 946.77 18.77 o 2 5 1 872.04 804.30 17.32 o 3 5 1 129.22 101.99 9.45 o 4 5 1 1800.95 1764.24 41.26 o 5 5 1 412.69 380.10 33.57 o 6 5 1 847.91 794.08 29.08 o 7 5 1 3068.20 3075.75 70.25 o 8 5 1 931.01 875.15 33.18 o 9 5 1 367.79 362.18 24.85 o 10 5 1 8.03 -11.96 12.19 o 11 5 1 1546.20 1545.53 49.15 o 12 5 1 125.43 79.63 20.54 o 13 5 1 290.66 292.64 35.90 o -13 6 1 414.11 472.82 36.04 o -12 6 1 246.84 279.11 27.94 o -11 6 1 3.64 -21.07 14.05 o -10 6 1 34.24 14.47 15.26 o -9 6 1 1518.43 1610.37 48.58 o -8 6 1 493.43 463.79 25.00 o -7 6 1 634.28 565.85 26.24 o -6 6 1 239.70 229.95 20.11 o -5 6 1 403.38 412.05 21.50 o -4 6 1 0.21 -7.68 13.82 o -3 6 1 649.49 611.44 27.31 o -2 6 1 141.87 142.75 19.07 o -1 6 1 1333.22 1300.43 28.63 o 0 6 1 1014.93 1026.97 24.25 o 1 6 1 1042.81 915.42 23.03 o 2 6 1 306.15 272.57 13.56 o 3 6 1 3.50 -1.97 7.93 o 4 6 1 690.07 633.32 26.72 o 5 6 1 3752.99 3805.92 76.52 o 6 6 1 1210.52 1211.35 37.82 o 7 6 1 1.23 -15.93 10.62 o 8 6 1 521.09 502.01 26.26 o 9 6 1 1.01 -13.23 12.89 o 10 6 1 71.80 58.25 17.26 o 11 6 1 242.20 270.54 27.29 o 12 6 1 367.17 455.17 34.43 o -11 7 1 2.34 -0.03 16.85 o -10 7 1 55.24 29.48 16.98 o -9 7 1 75.92 40.86 21.11 o -8 7 1 29.82 16.57 14.11 o -7 7 1 90.84 88.24 16.72 o -6 7 1 289.38 292.03 23.49 o -5 7 1 47.86 39.99 12.94 o -4 7 1 876.37 813.20 30.01 o -3 7 1 161.86 147.79 25.03 o -2 7 1 150.16 160.05 36.72 o -1 7 1 37.70 39.67 18.86 o 0 7 1 2.08 1.07 10.35 o 1 7 1 317.17 342.99 24.36 o 2 7 1 13.89 2.00 12.36 o 3 7 1 37.33 14.39 14.59 o 4 7 1 415.08 403.66 26.89 o 5 7 1 2.28 -13.72 10.16 o 6 7 1 39.68 16.81 12.23 o 7 7 1 410.24 428.44 25.72 o 8 7 1 70.33 75.66 17.05 o 9 7 1 310.90 307.06 27.29 o 10 7 1 12.00 -5.63 15.32 o 11 7 1 85.48 70.38 20.08 o -10 8 1 270.71 363.81 33.66 o -9 8 1 328.79 408.96 51.19 o -8 8 1 72.31 129.89 26.79 o -7 8 1 1190.39 1228.54 52.36 o -6 8 1 0.03 8.86 22.62 o -5 8 1 420.48 443.12 32.92 o -4 8 1 0.01 7.65 23.75 o -3 8 1 1056.76 1100.74 45.82 o -2 8 1 125.42 115.28 21.43 o -1 8 1 897.10 974.87 59.38 o 0 8 1 5.88 -15.23 11.50 o 1 8 1 1.35 14.33 14.45 o 2 8 1 234.30 280.17 27.71 o 3 8 1 1724.26 1775.38 59.32 o 4 8 1 24.03 28.45 16.75 o 5 8 1 386.06 431.24 30.47 o 6 8 1 777.90 817.13 41.49 o 7 8 1 271.34 302.36 32.86 o 8 8 1 112.63 105.80 26.06 o 9 8 1 3.68 -0.43 19.01 o -8 9 1 836.15 879.80 47.80 o -7 9 1 34.64 13.53 21.39 o -6 9 1 239.42 295.30 69.06 o -5 9 1 105.85 171.96 26.57 o -4 9 1 1111.57 1235.18 51.97 o -3 9 1 23.57 16.39 19.00 o -2 9 1 470.70 509.96 32.89 o -1 9 1 517.87 455.18 29.45 o 0 9 1 578.00 577.87 32.60 o 1 9 1 96.40 42.90 23.97 o 2 9 1 239.01 275.20 29.33 o 3 9 1 119.35 115.57 24.00 o 4 9 1 654.48 604.74 36.33 o 5 9 1 715.76 752.19 40.93 o 6 9 1 471.99 510.52 38.01 o 7 9 1 248.46 272.18 34.22 o -4 10 1 4.68 10.84 20.61 o -3 10 1 57.70 57.65 23.23 o -2 10 1 15.44 9.77 18.19 o -1 10 1 293.81 336.81 66.28 o 0 10 1 0.31 -9.03 15.23 o 1 10 1 63.93 49.02 20.07 o 2 10 1 137.71 169.32 36.83 o 3 10 1 238.50 269.14 31.88 o 4 10 1 2.73 -1.45 27.51 o -15 0 2 257.74 258.41 49.69 o -14 0 2 309.73 346.33 51.08 o -13 0 2 29.10 26.24 26.60 o -12 0 2 3199.15 3676.59 143.89 o -11 0 2 1243.71 1337.49 49.26 o -10 0 2 2777.25 2900.80 103.11 o -9 0 2 2334.98 2584.91 66.30 o -8 0 2 5761.94 6904.93 140.29 o -7 0 2 359.21 418.72 20.28 o -6 0 2 8542.21 10302.86 194.83 o -5 0 2 6132.06 7551.49 144.53 o -4 0 2 64005.63 72933.42 1272.63 o -3 0 2 5794.14 7029.65 200.78 o -2 0 2 15895.57 17267.33 454.04 o -1 0 2 15696.07 16696.90 769.70 o 0 0 2 11000.18 10854.64 170.46 o 1 0 2 16148.26 15704.39 397.77 o 2 0 2 12372.63 13061.94 335.36 o 3 0 2 262.04 246.14 17.69 o 4 0 2 205.61 244.38 19.88 o 5 0 2 9259.70 10233.06 279.23 o 6 0 2 510.43 538.09 35.08 o 7 0 2 377.40 409.48 21.52 o 8 0 2 31.87 5.40 10.39 o 9 0 2 6163.81 7222.96 264.14 o 10 0 2 1506.17 1481.99 49.18 o 11 0 2 3784.63 3719.78 142.80 o 12 0 2 430.84 470.41 48.45 o 13 0 2 975.64 902.38 66.65 o 14 0 2 186.78 101.51 33.76 o 15 0 2 617.80 624.98 63.72 o -15 1 2 254.08 213.87 31.24 o -14 1 2 430.31 409.83 37.38 o -13 1 2 40.15 16.07 17.74 o -12 1 2 15.15 4.75 11.80 o -11 1 2 3334.99 3544.58 75.34 o -10 1 2 152.09 131.50 15.34 o -9 1 2 159.28 146.36 11.60 o -8 1 2 453.71 424.17 29.95 o -7 1 2 1009.03 1117.13 48.40 o -6 1 2 626.78 627.40 47.74 o -5 1 2 7381.57 8472.72 413.99 o -4 1 2 605.13 718.72 53.36 o -3 1 2 4869.55 5588.77 313.38 o -2 1 2 2791.82 3611.00 104.67 o -1 1 2 8731.46 9228.82 397.55 o 0 1 2 1067.73 941.47 15.24 o 1 1 2 1475.79 1376.03 36.43 o 2 1 2 9330.29 10172.70 157.79 o 3 1 2 2808.29 3179.73 54.24 o 4 1 2 232.07 245.43 11.46 o 5 1 2 443.49 547.19 22.90 o 6 1 2 4775.48 5441.02 116.36 o 7 1 2 1237.91 1405.76 36.11 o 8 1 2 3315.65 3755.32 62.07 o 9 1 2 33.39 23.76 9.12 o 10 1 2 59.77 60.14 13.76 o 11 1 2 1283.25 1291.90 40.93 o 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