#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:08:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181145 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/24/2222420.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_2222420_Fobs loop_ _publ_author_name 'Guo, Hong-Xu' 'Du, Zi-Xian' 'Li, Xi-Zhong' _publ_section_title ; Bis(triethanolamine)nickel(II) sulfate ; _journal_coeditor_code PK2167 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m810 _journal_page_last m811 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.043 _cell_angle_gamma 90.000 _cell_length_a 10.3160 _cell_length_b 11.2339 _cell_length_c 15.4977 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file pk2167Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tref in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 308.49 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 10260.90 11167.02 124.43 o 4 0 0 4023.41 3469.99 58.22 o 6 0 0 4009.46 3833.35 78.07 o 8 0 0 10617.27 10523.97 236.49 o 10 0 0 1133.50 1000.80 40.18 o 12 0 0 1632.57 1493.29 78.15 o 3 1 0 1163.83 1132.90 7.26 o 5 1 0 154.95 177.57 8.05 o 7 1 0 0.27 4.84 3.18 o 9 1 0 1435.40 1328.50 20.97 o 11 1 0 48.37 46.32 4.87 o 13 1 0 33.97 32.92 12.95 o 0 2 0 95169.10 97934.69 2536.48 o 2 2 0 440.53 451.84 8.03 o 4 2 0 15074.52 15393.10 502.58 o 6 2 0 1627.22 1457.16 26.40 o 8 2 0 982.34 912.18 31.58 o 10 2 0 550.24 514.50 17.89 o 12 2 0 1223.91 1207.78 67.84 o 1 3 0 4043.45 4277.06 26.02 o 3 3 0 3493.35 3073.52 32.15 o 5 3 0 76.70 92.77 4.78 o 7 3 0 1621.44 1609.85 25.20 o 9 3 0 761.90 710.05 11.97 o 11 3 0 108.63 119.21 8.43 o 13 3 0 61.56 54.20 7.13 o 0 4 0 208.94 177.18 6.67 o 2 4 0 35.97 30.74 1.96 o 4 4 0 11516.31 12229.32 146.81 o 6 4 0 3273.28 3586.57 34.73 o 8 4 0 40.87 33.99 3.47 o 10 4 0 1207.66 1196.22 24.22 o 12 4 0 305.38 320.50 17.75 o 1 5 0 17.62 8.60 2.48 o 3 5 0 4233.14 4844.02 33.46 o 5 5 0 542.84 572.21 6.40 o 7 5 0 2367.66 2548.96 42.23 o 9 5 0 414.08 368.81 12.71 o 11 5 0 164.63 137.35 12.14 o 0 6 0 12207.13 12778.08 183.92 o 2 6 0 9103.71 9291.95 77.05 o 4 6 0 3680.89 3832.31 26.83 o 6 6 0 11900.07 11695.19 96.70 o 8 6 0 1482.99 1440.07 22.63 o 10 6 0 2570.05 2458.31 86.35 o 12 6 0 8.52 7.66 7.72 o 1 7 0 939.37 996.27 13.87 o 3 7 0 0.08 3.71 3.13 o 5 7 0 223.50 229.32 6.59 o 7 7 0 26.51 46.45 6.78 o 9 7 0 17.14 7.36 6.59 o 11 7 0 26.09 18.12 10.44 o 0 8 0 1056.63 977.88 24.22 o 2 8 0 3825.70 3979.39 37.20 o 4 8 0 1385.48 1366.25 13.86 o 6 8 0 4749.30 4487.39 41.11 o 8 8 0 529.55 503.32 18.24 o 10 8 0 1686.18 1723.68 39.27 o 1 9 0 639.77 719.88 19.75 o 3 9 0 900.17 937.31 13.00 o 5 9 0 1800.27 1774.08 32.01 o 7 9 0 56.78 49.63 4.92 o 9 9 0 4.95 -7.58 7.93 o 0 10 0 19.23 34.89 7.53 o 2 10 0 561.86 553.63 11.19 o 4 10 0 733.37 722.05 22.75 o 6 10 0 204.09 220.98 12.92 o 8 10 0 106.39 100.69 10.06 o 1 11 0 307.58 308.09 8.82 o 3 11 0 19.42 28.54 6.31 o 5 11 0 546.69 543.25 14.79 o 7 11 0 455.28 452.63 31.93 o 0 12 0 1691.56 1798.30 51.66 o 2 12 0 817.70 824.70 20.73 o 4 12 0 1389.94 1364.78 22.03 o 6 12 0 497.68 506.33 13.98 o 1 13 0 193.59 186.87 9.55 o 3 13 0 99.49 105.15 8.33 o 5 13 0 34.81 27.36 9.44 o 0 14 0 1060.94 1040.18 26.57 o 2 14 0 289.80 279.31 12.34 o -13 1 1 1814.71 1945.75 88.17 o -11 1 1 2606.55 2446.41 61.94 o -9 1 1 2470.09 2393.62 35.57 o -7 1 1 9508.91 9564.01 105.94 o -5 1 1 7846.90 7410.30 60.04 o -3 1 1 846.22 794.15 5.23 o 3 1 1 22436.28 25653.06 314.19 o 5 1 1 26.76 29.58 7.35 o 7 1 1 24438.45 25603.03 512.37 o 9 1 1 521.09 461.15 8.61 o 11 1 1 1973.56 1851.90 36.11 o 13 1 1 538.15 601.65 27.26 o -12 2 1 284.83 296.12 9.71 o -10 2 1 2890.36 2586.82 72.81 o -8 2 1 1017.76 1002.37 14.64 o -6 2 1 723.41 737.53 6.86 o -4 2 1 629.60 640.70 25.89 o -2 2 1 139.69 190.66 5.69 o 0 2 1 2970.44 3354.39 59.40 o 2 2 1 9324.54 8891.28 252.12 o 4 2 1 154.43 102.00 6.61 o 6 2 1 303.02 342.46 8.27 o 8 2 1 4256.69 4254.92 74.52 o 10 2 1 856.06 766.99 14.43 o 12 2 1 6.91 8.80 4.70 o -13 3 1 875.78 850.80 37.77 o -11 3 1 2010.72 2020.28 47.97 o -9 3 1 235.65 202.69 9.25 o -7 3 1 1634.58 1533.11 30.92 o -5 3 1 4255.20 4132.35 68.32 o -3 3 1 47.26 174.32 9.69 o -1 3 1 2384.17 2074.44 13.74 o 1 3 1 3205.74 3317.85 19.60 o 3 3 1 16286.65 17561.46 429.97 o 5 3 1 2144.73 2076.24 34.98 o 7 3 1 10688.38 10998.19 308.40 o 9 3 1 1018.62 957.54 20.32 o 11 3 1 618.69 725.56 35.97 o 13 3 1 1512.77 1490.57 67.79 o -12 4 1 265.89 246.33 27.57 o -10 4 1 602.81 628.05 14.45 o -8 4 1 8.06 5.65 3.24 o -6 4 1 239.01 229.85 5.87 o -4 4 1 4034.81 3920.20 79.81 o -2 4 1 4.69 29.05 2.21 o 0 4 1 459.75 369.39 6.20 o 2 4 1 3139.84 2993.74 18.87 o 4 4 1 3830.78 4157.41 36.82 o 6 4 1 155.19 199.71 7.41 o 8 4 1 995.14 935.25 19.73 o 10 4 1 1753.62 1670.78 60.78 o 12 4 1 29.39 34.07 11.08 o -11 5 1 1852.26 1904.58 38.73 o -9 5 1 380.42 384.12 6.88 o -7 5 1 9917.36 10035.78 113.94 o -5 5 1 2136.37 2213.79 23.09 o -3 5 1 3490.61 2988.71 24.49 o -1 5 1 4363.29 4046.30 30.52 o 1 5 1 8399.12 8291.71 66.85 o 3 5 1 10621.21 11009.22 84.03 o 5 5 1 4710.18 4752.66 37.69 o 7 5 1 1487.02 1531.96 45.64 o 9 5 1 2146.00 2057.80 70.28 o 11 5 1 362.82 380.19 12.62 o -12 6 1 79.02 33.25 18.48 o -10 6 1 92.26 69.98 9.35 o -8 6 1 36.77 25.22 3.99 o -6 6 1 491.46 526.65 7.46 o -4 6 1 89.93 129.19 6.70 o -2 6 1 185.21 316.53 8.57 o 0 6 1 893.44 635.73 9.23 o 2 6 1 585.44 455.71 9.29 o 4 6 1 612.16 739.61 8.43 o 6 6 1 399.42 447.87 4.91 o 8 6 1 395.82 447.48 16.89 o 10 6 1 340.42 352.53 16.90 o 12 6 1 9.04 0.75 7.61 o -11 7 1 1721.04 1816.60 35.51 o -9 7 1 973.38 910.53 13.88 o -7 7 1 8019.16 7840.58 66.60 o -5 7 1 778.21 730.01 10.70 o -3 7 1 12705.93 13387.06 126.53 o -1 7 1 13593.29 14216.88 136.71 o 1 7 1 7545.95 7819.42 67.38 o 3 7 1 2700.53 2803.77 23.56 o 5 7 1 5693.61 5338.75 53.12 o 7 7 1 439.91 422.13 10.96 o 9 7 1 2553.97 2564.09 50.51 o 11 7 1 60.03 46.00 19.04 o -10 8 1 13.25 4.19 7.98 o -8 8 1 621.56 626.93 17.59 o -6 8 1 15.25 11.52 5.40 o -4 8 1 727.29 790.37 12.97 o -2 8 1 99.12 146.85 8.06 o 0 8 1 2.43 2.98 3.09 o 2 8 1 4922.29 5128.09 45.42 o 4 8 1 32.07 20.87 3.89 o 6 8 1 78.91 81.95 5.62 o 8 8 1 120.43 90.92 3.79 o 10 8 1 1.15 -7.22 9.71 o -9 9 1 44.80 73.05 11.50 o -7 9 1 210.31 252.02 10.44 o -5 9 1 124.13 134.81 9.09 o -3 9 1 4319.13 4359.51 52.79 o -1 9 1 3305.86 3248.63 44.10 o 1 9 1 1083.17 1071.27 13.53 o 3 9 1 319.76 348.29 7.92 o 5 9 1 951.65 999.62 13.32 o 7 9 1 181.69 195.34 17.60 o 9 9 1 2135.30 2213.22 42.73 o -8 10 1 275.39 269.14 14.52 o -6 10 1 345.06 357.20 23.96 o -4 10 1 77.40 59.41 5.44 o -2 10 1 21.51 14.86 5.19 o 0 10 1 1143.08 1119.78 21.69 o 2 10 1 1985.53 1937.66 22.51 o 4 10 1 178.79 201.02 10.61 o 6 10 1 65.34 52.38 7.43 o 8 10 1 55.69 49.78 10.86 o -7 11 1 117.11 141.79 11.34 o -5 11 1 715.13 797.84 22.97 o -3 11 1 908.03 927.06 16.42 o -1 11 1 2533.06 2668.75 44.50 o 1 11 1 959.01 985.90 15.02 o 3 11 1 1458.15 1512.77 20.57 o 5 11 1 165.21 183.30 9.28 o 7 11 1 132.82 114.73 12.79 o -6 12 1 2.46 1.93 7.83 o -4 12 1 21.14 45.42 7.89 o -2 12 1 562.55 579.43 14.01 o 0 12 1 345.97 369.98 13.20 o 2 12 1 75.24 77.27 8.28 o 4 12 1 304.58 331.78 11.31 o 6 12 1 0.89 -7.37 7.37 o -5 13 1 2259.51 2422.64 43.26 o -3 13 1 669.09 676.93 17.48 o -1 13 1 2338.73 2362.44 30.03 o 1 13 1 377.24 379.07 13.23 o 3 13 1 1874.70 1938.57 27.76 o 5 13 1 523.46 563.28 14.80 o -2 14 1 17.59 32.67 7.84 o 0 14 1 17.64 20.22 8.04 o 2 14 1 37.31 34.46 7.59 o -12 0 2 1248.86 1224.08 40.48 o -10 0 2 6859.12 6397.24 85.79 o -8 0 2 522.43 528.75 11.41 o -6 0 2 15933.01 15879.47 230.14 o -4 0 2 46327.67 56092.82 1200.02 o -2 0 2 25324.28 29709.03 479.54 o 2 0 2 39009.96 45977.97 1121.05 o 4 0 2 8525.43 9826.37 199.46 o 6 0 2 640.19 588.67 7.29 o 8 0 2 563.83 619.31 15.36 o 10 0 2 4012.69 4000.06 90.10 o 12 0 2 15.35 17.71 15.52 o -13 1 2 0.76 1.86 6.68 o -11 1 2 147.79 133.78 8.37 o -9 1 2 62.25 56.04 3.29 o -7 1 2 927.54 914.77 9.41 o -5 1 2 690.32 693.56 7.32 o -3 1 2 268.61 238.84 8.13 o -1 1 2 1782.68 786.50 607.89 o 1 1 2 1591.72 1636.94 11.98 o 3 1 2 46.49 124.14 5.23 o 5 1 2 611.75 788.16 4.99 o 7 1 2 947.49 984.50 11.67 o 9 1 2 62.26 43.36 3.35 o 11 1 2 267.19 270.60 11.01 o 13 1 2 0.32 -13.63 14.93 o -12 2 2 905.61 866.23 28.54 o -10 2 2 2373.07 2238.32 32.39 o -8 2 2 150.80 133.93 4.21 o -6 2 2 4918.63 4848.65 63.49 o -4 2 2 16753.69 17189.82 539.59 o -2 2 2 16498.06 18619.37 969.02 o 0 2 2 9041.35 8922.99 267.51 o 2 2 2 9765.50 9821.24 193.64 o 4 2 2 2180.70 2537.95 36.91 o 6 2 2 9736.00 9926.97 202.69 o 8 2 2 4509.36 4427.74 110.82 o 10 2 2 1949.20 2069.96 71.45 o 12 2 2 270.74 276.95 9.94 o -13 3 2 321.39 318.06 14.18 o -11 3 2 261.59 211.17 20.28 o -9 3 2 552.49 513.58 16.43 o -7 3 2 806.16 883.45 15.98 o -5 3 2 1913.88 1772.51 27.44 o -3 3 2 1379.87 1216.90 14.89 o -1 3 2 889.21 871.77 14.77 o 1 3 2 4273.44 3700.82 32.02 o 3 3 2 22.20 14.43 2.56 o 5 3 2 0.76 -1.84 4.23 o 7 3 2 1698.36 1568.71 28.38 o 9 3 2 477.22 455.95 20.29 o 11 3 2 291.16 322.26 9.42 o 13 3 2 54.45 37.87 10.68 o -12 4 2 430.85 420.70 21.80 o -10 4 2 214.47 223.56 5.46 o -8 4 2 3925.81 4027.96 52.18 o -6 4 2 3690.40 3801.75 66.19 o -4 4 2 3919.16 3242.58 55.31 o -2 4 2 18.56 37.98 2.64 o 0 4 2 10892.59 10853.43 121.23 o 2 4 2 11045.06 11796.64 88.75 o 4 4 2 1480.57 1557.21 14.75 o 6 4 2 7214.39 7742.40 92.03 o 8 4 2 3790.39 3574.84 69.24 o 10 4 2 367.75 373.12 29.57 o 12 4 2 1884.79 1890.35 57.03 o -11 5 2 58.32 51.81 8.91 o -9 5 2 1818.02 1880.14 31.56 o -7 5 2 43.74 34.90 3.22 o -5 5 2 2068.13 2057.12 34.13 o -3 5 2 4267.54 4005.75 53.51 o -1 5 2 3391.38 4246.29 39.04 o 1 5 2 222.20 154.66 6.93 o 3 5 2 27.22 17.33 2.47 o 5 5 2 4501.68 4752.76 46.75 o 7 5 2 0.04 6.12 5.09 o 9 5 2 10.38 14.74 6.02 o 11 5 2 199.90 199.29 10.21 o -12 6 2 931.66 947.58 34.90 o -10 6 2 183.42 178.62 4.68 o -8 6 2 9787.85 9741.22 89.39 o -6 6 2 3004.32 3053.31 24.33 o -4 6 2 9038.14 9160.74 111.39 o -2 6 2 201.05 169.53 11.72 o 0 6 2 5899.49 5760.43 60.57 o 2 6 2 10884.08 11346.46 100.80 o 4 6 2 10518.54 10205.92 81.59 o 6 6 2 383.00 374.80 6.13 o 8 6 2 321.05 350.96 11.60 o 10 6 2 118.92 114.44 12.05 o 12 6 2 1953.07 1849.77 35.70 o -11 7 2 98.09 55.62 21.31 o -9 7 2 970.19 919.78 11.15 o -7 7 2 187.43 207.96 7.80 o -5 7 2 488.32 517.23 8.92 o -3 7 2 115.31 111.01 4.99 o -1 7 2 135.12 190.29 8.75 o 1 7 2 1213.29 1264.14 13.99 o 3 7 2 10.26 8.96 3.28 o 5 7 2 368.51 455.90 10.57 o 7 7 2 232.30 210.27 12.23 o 9 7 2 549.93 506.07 20.97 o 11 7 2 299.62 271.13 39.77 o -10 8 2 35.52 39.92 14.45 o -8 8 2 2616.21 2457.89 25.54 o -6 8 2 69.29 70.54 5.12 o -4 8 2 4711.18 4910.22 54.17 o -2 8 2 1874.30 1850.40 20.81 o 0 8 2 2644.66 2533.60 24.20 o 2 8 2 1031.68 1088.33 13.32 o 4 8 2 4579.75 4406.42 37.21 o 6 8 2 1921.18 1867.02 40.47 o 8 8 2 1378.05 1510.83 23.82 o 10 8 2 136.90 101.09 49.82 o -9 9 2 3.79 -6.42 9.81 o -7 9 2 68.17 70.38 5.52 o -5 9 2 317.88 293.37 22.25 o -3 9 2 1128.05 1053.37 18.58 o -1 9 2 1677.91 1638.36 25.08 o 1 9 2 4.10 20.80 4.60 o 3 9 2 29.76 56.75 8.03 o 5 9 2 900.37 871.89 10.61 o 7 9 2 445.09 417.20 8.38 o 9 9 2 137.68 105.36 15.27 o -8 10 2 896.94 890.53 14.60 o -6 10 2 8.09 3.80 4.77 o -4 10 2 290.60 303.89 12.94 o -2 10 2 1568.21 1537.03 32.65 o 0 10 2 1870.13 1858.90 25.16 o 2 10 2 1411.97 1481.63 21.23 o 4 10 2 809.33 813.39 17.18 o 6 10 2 3166.13 3125.46 77.96 o 8 10 2 1614.27 1656.71 34.63 o -7 11 2 23.80 17.70 5.62 o -5 11 2 3.78 -2.88 6.12 o -3 11 2 1104.52 1103.11 20.16 o -1 11 2 1410.80 1403.83 20.65 o 1 11 2 4.07 2.38 4.41 o 3 11 2 265.78 271.57 15.50 o 5 11 2 106.61 115.98 8.64 o 7 11 2 216.97 202.37 16.61 o -6 12 2 646.10 639.41 16.74 o -4 12 2 399.69 421.72 11.71 o -2 12 2 1853.53 1966.25 31.50 o 0 12 2 264.65 265.69 12.06 o 2 12 2 2928.45 2898.80 45.55 o 4 12 2 367.51 390.56 13.73 o 6 12 2 1143.62 1123.34 50.29 o -5 13 2 17.13 36.40 14.45 o -3 13 2 203.77 230.55 21.60 o -1 13 2 95.90 78.14 7.61 o 1 13 2 17.75 22.10 6.30 o 3 13 2 19.13 7.72 5.51 o 5 13 2 23.38 29.31 7.89 o -2 14 2 1274.85 1267.77 23.47 o 0 14 2 5.27 12.36 6.50 o 2 14 2 1408.82 1441.63 24.10 o -13 1 3 155.33 141.58 11.76 o -11 1 3 3438.10 3434.72 39.29 o -9 1 3 44.56 51.64 3.92 o -7 1 3 1122.14 1091.03 11.38 o -5 1 3 8531.81 8657.66 75.97 o -3 1 3 22547.62 23764.85 376.64 o -1 1 3 9732.46 9463.33 378.13 o 1 1 3 59120.28 64724.75 853.64 o 3 1 3 12163.96 13608.36 362.64 o 5 1 3 6718.54 6187.75 39.51 o 7 1 3 47.36 53.89 4.62 o 9 1 3 4686.98 4717.02 58.28 o 11 1 3 26.53 36.20 3.75 o 13 1 3 208.10 289.92 21.94 o -12 2 3 878.77 867.27 15.85 o -10 2 3 247.30 225.13 9.43 o -8 2 3 1581.47 1573.58 14.36 o -6 2 3 1825.68 1909.42 18.11 o -4 2 3 3326.48 3931.06 86.90 o -2 2 3 9695.96 10538.29 324.08 o 0 2 3 13402.38 13681.62 200.36 o 2 2 3 6206.65 5572.41 36.75 o 4 2 3 7467.08 8209.83 82.26 o 6 2 3 2287.37 2387.47 54.15 o 8 2 3 947.51 928.31 28.32 o 10 2 3 5.25 16.51 3.99 o 12 2 3 17.89 7.93 4.71 o -11 3 3 1072.05 1038.82 27.02 o -9 3 3 2482.32 2436.87 26.81 o -7 3 3 527.97 536.57 14.78 o -5 3 3 466.63 378.96 8.92 o -3 3 3 6567.89 6634.75 98.73 o -1 3 3 21002.94 24061.08 529.26 o 1 3 3 41097.83 45150.89 514.21 o 3 3 3 2703.74 2642.26 16.50 o 5 3 3 19514.51 20003.32 257.70 o 7 3 3 8575.63 8296.07 95.82 o 9 3 3 2982.33 2980.98 82.86 o 11 3 3 727.95 711.32 20.71 o -12 4 3 454.64 440.44 16.93 o -10 4 3 10.47 27.27 4.78 o -8 4 3 1586.32 1603.27 28.43 o -6 4 3 7250.83 6995.78 87.19 o -4 4 3 232.28 330.97 4.32 o -2 4 3 87.53 78.80 4.21 o 0 4 3 12493.43 12647.27 192.28 o 2 4 3 1394.90 1656.70 11.35 o 4 4 3 1906.40 2042.62 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