#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:53:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181307 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/85/2238519.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_2238519_Fobs loop_ _publ_author_name 'Yao, Hua-Gang' 'Huang, Jia-Na' 'Deng, Run-Kang' 'Yao, Zhi-Bang' _publ_section_title ; Dipotassium tetraaquabis(\m-citrato-\k^4^O:O',O'',O''')nickelate(II) tetrahydrate ; _journal_coeditor_code KP2456 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m502 _journal_page_last m503 _journal_volume 69 _journal_year 2013 _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 93.093 _cell_angle_gamma 90.000 _cell_length_a 10.6156 _cell_length_b 13.0056 _cell_length_c 9.0513 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7464 _cod_data_source_file kp2456Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.72 _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 1.70 9.31 0.45 o 2 0 0 14401.22 12761.51 588.41 o 3 0 0 29.96 22.39 1.34 o 4 0 0 4844.73 4846.82 57.73 o 5 0 0 36.52 62.75 1.87 o 6 0 0 1529.93 1585.43 18.90 o 7 0 0 1229.43 1270.51 15.95 o 8 0 0 11915.33 11414.46 158.35 o 9 0 0 9.74 13.56 4.20 o 10 0 0 2371.34 2376.17 49.37 o 11 0 0 969.70 1014.33 26.86 o 12 0 0 289.94 294.34 13.56 o 13 0 0 1039.42 1025.72 29.30 o 14 0 0 458.84 450.33 18.72 o 2 1 0 441.55 400.92 7.29 o 3 1 0 1053.28 1222.73 12.93 o 4 1 0 18.64 14.04 1.21 o 5 1 0 305.29 278.58 3.74 o 6 1 0 393.05 435.67 5.01 o 7 1 0 77.35 87.16 2.12 o 8 1 0 294.14 285.16 5.01 o 9 1 0 1747.46 1717.29 22.70 o 10 1 0 40.94 33.06 3.26 o 11 1 0 18.21 19.99 3.07 o 12 1 0 117.51 119.07 6.23 o 13 1 0 25.52 25.69 4.88 o 14 1 0 216.87 220.21 11.39 o 0 2 0 12521.54 10968.79 245.51 o 1 2 0 116.65 99.56 3.53 o 2 2 0 14565.09 13024.11 132.63 o 3 2 0 162.96 180.36 2.67 o 4 2 0 372.63 326.20 4.49 o 5 2 0 1301.77 1403.60 14.43 o 6 2 0 199.91 184.76 4.97 o 7 2 0 17.44 23.69 2.62 o 8 2 0 1953.59 1956.81 25.50 o 9 2 0 1829.50 1760.98 23.15 o 10 2 0 1506.21 1511.38 24.45 o 11 2 0 985.73 954.66 18.21 o 12 2 0 658.26 680.73 15.34 o 13 2 0 162.22 156.16 7.47 o 14 2 0 918.49 949.45 20.52 o 1 3 0 77.11 76.52 2.69 o 2 3 0 9643.53 9279.97 115.04 o 3 3 0 4272.20 4404.69 44.06 o 4 3 0 4325.30 4548.44 42.01 o 5 3 0 6907.82 6744.65 61.82 o 6 3 0 1029.92 1013.94 11.46 o 7 3 0 178.00 175.83 3.71 o 8 3 0 214.91 187.34 4.09 o 9 3 0 85.63 79.29 2.90 o 10 3 0 72.76 86.66 4.98 o 11 3 0 182.38 179.46 7.09 o 12 3 0 24.59 27.27 3.84 o 13 3 0 926.75 923.96 19.55 o 0 4 0 1255.26 1364.24 21.56 o 1 4 0 1217.86 1221.29 9.58 o 2 4 0 22512.09 21139.03 197.45 o 3 4 0 1197.12 1264.91 18.33 o 4 4 0 28472.47 25317.81 508.80 o 5 4 0 2139.27 2393.43 23.55 o 6 4 0 1744.08 1701.91 17.78 o 7 4 0 2824.18 2745.74 27.37 o 8 4 0 374.06 405.64 7.48 o 9 4 0 11.68 20.23 1.81 o 10 4 0 1037.03 1009.23 18.49 o 11 4 0 3.48 0.41 2.30 o 12 4 0 3126.59 3023.20 44.87 o 13 4 0 261.50 234.24 9.20 o 1 5 0 1957.18 1880.68 12.04 o 2 5 0 2777.75 2940.73 20.47 o 3 5 0 4443.50 4688.64 38.33 o 4 5 0 91.58 110.31 2.86 o 5 5 0 1267.47 1253.25 14.97 o 6 5 0 199.42 210.14 4.02 o 7 5 0 3.99 4.52 1.14 o 8 5 0 32.87 42.60 1.93 o 9 5 0 39.29 43.10 3.02 o 10 5 0 0.63 -0.48 1.60 o 11 5 0 1229.49 1228.27 45.98 o 12 5 0 1.32 2.69 2.74 o 13 5 0 65.65 61.77 5.55 o 0 6 0 1440.92 1554.22 15.71 o 1 6 0 1651.07 1625.74 10.79 o 2 6 0 8107.85 7938.88 52.99 o 3 6 0 1820.35 1835.96 14.88 o 4 6 0 4761.50 4574.17 34.30 o 5 6 0 472.91 482.01 6.23 o 6 6 0 765.42 769.33 8.99 o 7 6 0 1600.05 1627.90 15.15 o 8 6 0 11.40 12.47 1.36 o 9 6 0 463.15 434.24 9.24 o 10 6 0 498.82 515.20 9.20 o 11 6 0 185.69 198.91 7.72 o 12 6 0 1335.01 1268.00 23.54 o 13 6 0 8.88 6.81 3.44 o 1 7 0 5591.91 5397.35 32.76 o 2 7 0 5595.18 5365.46 36.60 o 3 7 0 2169.28 2209.25 17.76 o 4 7 0 1266.81 1323.90 11.63 o 5 7 0 116.76 106.03 2.76 o 6 7 0 196.00 217.61 4.20 o 7 7 0 1230.27 1231.50 12.34 o 8 7 0 24.17 22.58 1.80 o 9 7 0 3010.74 3016.46 28.38 o 10 7 0 427.41 401.66 7.03 o 11 7 0 329.65 309.89 9.73 o 12 7 0 468.88 482.61 17.36 o 0 8 0 9065.04 8730.95 78.98 o 1 8 0 91.29 102.37 1.77 o 2 8 0 1073.59 1106.45 9.20 o 3 8 0 9.96 10.41 1.27 o 4 8 0 837.70 850.29 8.43 o 5 8 0 846.79 860.40 9.90 o 6 8 0 660.57 680.38 8.98 o 7 8 0 107.35 99.88 3.21 o 8 8 0 406.24 440.76 6.45 o 9 8 0 302.04 291.43 5.80 o 10 8 0 196.93 204.44 5.37 o 11 8 0 318.71 334.95 7.15 o 12 8 0 78.44 71.31 8.00 o 1 9 0 9846.10 9692.45 87.65 o 2 9 0 1200.92 1179.39 11.92 o 3 9 0 668.50 674.98 7.19 o 4 9 0 2.88 5.85 1.12 o 5 9 0 116.58 121.34 3.24 o 6 9 0 0.61 -0.02 1.11 o 7 9 0 3036.30 3088.28 28.64 o 8 9 0 18.20 14.34 1.86 o 9 9 0 1764.69 1698.82 19.73 o 10 9 0 147.32 141.34 6.66 o 11 9 0 263.22 229.92 6.10 o 12 9 0 94.52 81.38 9.22 o 0 10 0 4551.72 4530.94 51.17 o 1 10 0 161.13 129.98 3.01 o 2 10 0 233.81 236.29 7.67 o 3 10 0 82.76 90.46 3.25 o 4 10 0 259.24 278.95 7.31 o 5 10 0 7.06 6.59 2.06 o 6 10 0 42.25 38.04 3.24 o 7 10 0 372.17 397.74 14.14 o 8 10 0 1105.27 1061.60 20.24 o 9 10 0 391.89 422.27 11.74 o 10 10 0 490.61 500.54 13.09 o 11 10 0 365.03 354.39 11.05 o 1 11 0 1791.05 1810.26 16.69 o 2 11 0 234.14 210.55 5.03 o 3 11 0 1162.29 1159.42 14.68 o 4 11 0 452.58 441.93 9.90 o 5 11 0 1277.20 1260.22 19.87 o 6 11 0 439.87 461.43 13.97 o 7 11 0 826.28 770.09 21.02 o 8 11 0 276.51 309.29 13.70 o 9 11 0 756.11 722.50 16.49 o 10 11 0 7.17 1.51 2.60 o 0 12 0 450.38 465.93 9.36 o 1 12 0 236.03 224.61 4.99 o 2 12 0 0.20 -0.30 1.39 o 3 12 0 486.17 500.16 10.81 o 4 12 0 26.69 20.71 3.69 o 5 12 0 26.70 27.29 3.45 o 6 12 0 25.53 21.45 3.39 o 7 12 0 62.66 59.33 4.82 o 8 12 0 101.96 101.85 6.25 o 9 12 0 4.65 3.83 2.86 o 10 12 0 21.73 35.80 4.59 o 1 13 0 366.48 382.82 7.54 o 2 13 0 918.74 925.53 13.18 o 3 13 0 3260.82 3235.38 46.45 o 4 13 0 0.91 0.07 2.39 o 5 13 0 4655.41 4760.75 65.82 o 6 13 0 416.08 418.33 12.28 o 7 13 0 582.08 569.53 31.60 o 8 13 0 59.99 62.65 5.40 o 9 13 0 5.73 11.09 3.44 o 0 14 0 623.34 637.24 20.35 o 1 14 0 21.46 23.74 2.76 o 2 14 0 0.16 -0.01 2.39 o 3 14 0 105.22 106.69 5.99 o 4 14 0 28.15 36.20 7.60 o 5 14 0 0.44 3.31 6.51 o 6 14 0 0.51 0.16 2.67 o 7 14 0 182.50 186.37 13.56 o 8 14 0 4.80 4.80 3.24 o 1 15 0 359.08 393.09 11.38 o 2 15 0 35.89 37.31 4.17 o 3 15 0 766.76 787.50 17.57 o 4 15 0 6.01 5.44 3.19 o 5 15 0 472.50 458.41 18.31 o 6 15 0 84.05 74.06 6.06 o 7 15 0 187.46 194.21 9.38 o 0 16 0 600.13 638.60 21.97 o 1 16 0 168.30 182.84 12.21 o 2 16 0 100.97 93.59 9.22 o 3 16 0 287.94 308.09 18.99 o 4 16 0 0.41 -0.27 2.88 o 5 16 0 1.56 2.82 3.51 o 1 17 0 1091.47 1131.79 33.10 o 2 17 0 73.09 70.26 8.95 o 3 17 0 377.59 396.89 19.26 o -14 1 1 1615.23 1698.55 46.80 o -13 1 1 13.38 11.57 3.74 o -12 1 1 42.57 36.66 4.03 o -11 1 1 2.58 2.73 2.47 o -10 1 1 55.73 66.31 5.02 o -9 1 1 114.85 119.86 5.42 o -8 1 1 7933.30 7743.72 71.84 o -7 1 1 2889.74 2886.29 24.86 o -6 1 1 17067.77 15495.86 140.36 o -5 1 1 14.21 17.57 0.83 o -4 1 1 872.67 769.05 6.24 o -3 1 1 910.93 985.74 12.21 o -2 1 1 11340.39 10785.71 193.54 o 1 1 1 1911.42 1998.71 31.65 o 2 1 1 11853.14 10660.82 152.87 o 3 1 1 4153.51 4176.88 43.07 o 4 1 1 1367.70 1223.08 10.35 o 5 1 1 2276.41 2331.59 18.68 o 6 1 1 2646.01 2475.75 21.31 o 7 1 1 829.52 781.10 8.25 o 8 1 1 4967.72 4891.97 55.35 o 9 1 1 16.23 19.05 2.04 o 10 1 1 3124.49 3157.16 44.12 o 11 1 1 120.79 150.06 6.42 o 12 1 1 923.39 886.74 17.84 o 13 1 1 482.32 486.65 12.95 o 14 1 1 560.27 578.65 21.43 o -14 2 1 57.57 47.18 5.36 o -13 2 1 20.02 28.89 5.29 o -12 2 1 740.33 719.98 16.10 o -11 2 1 226.86 244.70 11.39 o -10 2 1 3.65 4.86 2.20 o -9 2 1 501.59 530.30 7.97 o -8 2 1 427.84 398.77 7.25 o -7 2 1 4.57 8.58 1.81 o -6 2 1 77.49 105.76 2.26 o -5 2 1 3695.95 3867.97 31.91 o -4 2 1 1418.24 1372.30 11.45 o -3 2 1 6731.38 6732.66 99.98 o -2 2 1 22.85 43.95 1.76 o 1 2 1 530.86 604.15 15.73 o 2 2 1 6033.49 6245.20 57.21 o 3 2 1 5120.12 4985.78 37.84 o 4 2 1 3.25 7.02 1.03 o 5 2 1 439.01 498.71 5.23 o 6 2 1 721.65 761.30 8.54 o 7 2 1 936.39 917.14 10.42 o 8 2 1 444.24 425.28 5.99 o 9 2 1 384.29 377.50 11.94 o 10 2 1 651.91 631.71 13.04 o 11 2 1 76.70 75.70 4.80 o 12 2 1 555.73 549.54 13.32 o 13 2 1 32.52 40.57 4.41 o -14 3 1 197.77 208.87 9.48 o -13 3 1 170.88 168.13 11.39 o -12 3 1 1634.01 1584.48 27.31 o -11 3 1 137.06 145.20 12.07 o -10 3 1 1970.45 1990.49 30.68 o -9 3 1 327.42 294.47 5.62 o -8 3 1 41.03 33.75 1.92 o -7 3 1 21.58 29.92 2.43 o -6 3 1 2263.49 2335.69 20.37 o -5 3 1 1107.16 1008.47 9.63 o -4 3 1 29145.46 26222.20 376.33 o -3 3 1 2186.46 2302.23 20.64 o -2 3 1 11387.69 10806.75 107.17 o -1 3 1 308.77 323.85 10.47 o 0 3 1 234.04 253.68 3.73 o 1 3 1 2815.88 2716.38 19.81 o 2 3 1 399.80 387.50 3.96 o 3 3 1 28.81 19.99 0.94 o 4 3 1 4271.94 4160.67 37.09 o 5 3 1 29.68 46.66 1.88 o 6 3 1 4712.91 4499.67 41.75 o 7 3 1 269.78 286.22 4.13 o 8 3 1 2529.14 2479.66 22.69 o 9 3 1 555.01 620.29 24.55 o 10 3 1 1194.58 1144.09 25.09 o 11 3 1 145.57 141.49 6.32 o 12 3 1 655.26 633.29 14.67 o 13 3 1 127.01 124.79 10.04 o -13 4 1 41.69 38.58 4.75 o -12 4 1 25.44 22.93 3.93 o -11 4 1 1103.48 1076.80 20.20 o -10 4 1 62.72 67.85 3.48 o -9 4 1 358.54 340.01 6.94 o -8 4 1 20.29 28.94 1.87 o -7 4 1 143.88 148.36 5.28 o -6 4 1 83.46 86.61 2.07 o -5 4 1 921.57 1023.37 9.88 o -4 4 1 33.62 29.22 1.78 o -3 4 1 19515.40 18955.88 285.29 o -2 4 1 341.43 331.40 4.89 o -1 4 1 7751.12 7560.92 74.13 o 0 4 1 1315.65 1357.55 13.54 o 1 4 1 526.70 541.72 5.18 o 2 4 1 2477.94 2687.48 19.27 o 3 4 1 44.00 67.62 1.49 o 4 4 1 1062.09 1146.06 13.75 o 5 4 1 1103.40 1151.05 13.10 o 6 4 1 570.56 574.30 6.38 o 7 4 1 979.28 941.03 9.49 o 8 4 1 787.21 752.98 8.32 o 9 4 1 1165.63 1137.55 17.19 o 10 4 1 674.90 705.31 32.28 o 11 4 1 310.40 307.07 12.75 o 12 4 1 116.24 100.41 5.94 o 13 4 1 165.17 165.18 7.75 o -13 5 1 527.77 551.83 14.60 o -12 5 1 1505.36 1487.33 26.61 o -11 5 1 199.72 201.73 10.31 o -10 5 1 2810.66 2798.67 32.63 o -9 5 1 95.84 71.30 3.45 o -8 5 1 1086.30 1017.21 12.68 o -7 5 1 1301.41 1403.27 15.80 o -6 5 1 85.65 90.66 2.84 o -5 5 1 890.93 936.25 10.38 o -4 5 1 11089.11 10891.23 149.62 o -3 5 1 3597.49 3829.59 33.69 o -2 5 1 11137.93 11144.26 109.21 o -1 5 1 1343.80 1517.44 16.75 o 0 5 1 7192.51 7135.26 59.41 o 1 5 1 4449.10 4373.98 37.08 o 2 5 1 422.16 372.67 3.49 o 3 5 1 2.27 4.92 1.09 o 4 5 1 4590.15 4606.35 48.12 o 5 5 1 610.78 673.75 7.68 o 6 5 1 4352.15 4330.27 34.50 o 7 5 1 13.00 17.27 1.26 o 8 5 1 1971.71 2015.31 18.02 o 9 5 1 796.46 781.62 9.67 o 10 5 1 1925.97 1924.46 43.00 o 11 5 1 332.05 326.61 9.57 o 12 5 1 954.00 944.93 18.98 o 13 5 1 3.73 4.04 3.05 o -13 6 1 360.38 382.53 12.13 o -12 6 1 2.10 2.32 2.78 o -11 6 1 308.70 297.15 7.40 o -10 6 1 622.71 642.13 11.06 o -9 6 1 40.74 47.37 2.99 o -8 6 1 1024.93 1035.38 12.91 o -7 6 1 307.80 311.21 5.58 o -6 6 1 21.45 24.45 1.83 o -5 6 1 3571.92 3687.18 33.23 o -3 6 1 3806.21 3853.79 42.56 o -2 6 1 299.80 317.54 4.22 o -1 6 1 2000.05 2077.83 20.65 o 0 6 1 31.11 32.10 1.19 o 1 6 1 279.47 239.28 3.01 o 2 6 1 737.67 761.73 5.76 o 3 6 1 3419.88 3396.27 30.48 o 4 6 1 330.44 305.05 3.76 o 5 6 1 705.20 692.20 8.01 o 6 6 1 261.32 286.41 4.24 o 7 6 1 7.04 6.55 1.05 o 8 6 1 7.16 4.21 1.10 o 9 6 1 26.77 46.16 2.65 o 10 6 1 65.99 52.16 3.12 o 11 6 1 1541.92 1568.27 26.35 o 12 6 1 102.52 96.26 6.38 o 13 6 1 488.67 534.98 14.24 o -13 7 1 226.44 225.17 12.48 o -12 7 1 183.96 180.47 8.03 o -11 7 1 332.79 303.59 7.05 o -10 7 1 530.81 487.41 8.85 o -9 7 1 37.18 32.93 2.76 o -8 7 1 289.45 359.85 6.56 o -7 7 1 0.25 -0.02 1.03 o -6 7 1 1338.38 1370.38 20.75 o -5 7 1 453.90 503.76 6.60 o -4 7 1 1929.99 1943.48 18.71 o -3 7 1 240.28 224.22 3.66 o -2 7 1 1894.13 1943.04 17.26 o -1 7 1 776.93 810.99 8.68 o 0 7 1 2385.61 2256.10 18.76 o 1 7 1 0.23 0.22 0.52 o 2 7 1 435.45 394.08 3.69 o 3 7 1 23.51 33.81 1.19 o 4 7 1 15.23 12.98 1.20 o 5 7 1 23.90 24.38 1.52 o 6 7 1 1248.09 1243.44 13.03 o 7 7 1 30.45 29.81 1.92 o 8 7 1 1749.95 1735.81 16.38 o 9 7 1 377.29 367.66 6.38 o 10 7 1 115.81 101.85 3.84 o 11 7 1 180.76 174.06 7.37 o 12 7 1 75.43 72.15 8.14 o -12 8 1 1.16 4.39 3.13 o -11 8 1 12.18 13.75 2.23 o -10 8 1 47.76 47.89 2.99 o -9 8 1 36.79 35.62 2.55 o -8 8 1 337.07 306.04 7.41 o -7 8 1 2587.54 2712.12 30.92 o -6 8 1 71.79 76.43 3.23 o -5 8 1 9123.20 9297.48 111.71 o -4 8 1 1282.12 1352.38 13.20 o -3 8 1 1550.52 1521.31 14.83 o -2 8 1 617.06 632.39 7.62 o -1 8 1 2850.77 2772.30 24.43 o 0 8 1 0.65 1.52 0.67 o 1 8 1 10569.55 10487.03 66.65 o 2 8 1 861.35 858.84 8.36 o 3 8 1 1680.16 1583.68 12.54 o 4 8 1 596.12 573.85 7.22 o 5 8 1 601.99 628.17 7.95 o 6 8 1 272.45 274.47 4.95 o 7 8 1 1744.05 1810.76 18.16 o 8 8 1 420.81 371.01 6.98 o 9 8 1 1044.51 945.85 11.80 o 10 8 1 45.57 42.70 2.80 o 11 8 1 836.12 805.38 16.91 o 12 8 1 166.34 179.47 7.88 o -12 9 1 67.47 74.20 5.60 o -11 9 1 78.87 79.66 4.59 o -10 9 1 2.33 6.75 2.39 o -9 9 1 217.77 234.68 6.91 o -8 9 1 1167.14 1122.16 23.53 o -7 9 1 0.59 2.78 1.63 o -6 9 1 1656.09 1627.36 19.68 o -5 9 1 2377.97 2355.93 25.84 o -4 9 1 251.08 265.78 6.60 o -3 9 1 21.60 25.12 1.66 o -2 9 1 607.87 588.21 7.51 o -1 9 1 672.56 726.23 8.55 o 0 9 1 361.93 408.43 5.45 o 1 9 1 615.74 636.39 6.00 o 2 9 1 2607.04 2609.95 19.08 o 3 9 1 547.02 538.68 8.44 o 4 9 1 2606.84 2627.39 27.24 o 5 9 1 1046.51 1036.13 14.10 o 6 9 1 117.78 140.99 7.14 o 7 9 1 290.85 309.72 7.07 o 8 9 1 170.31 164.92 4.86 o 9 9 1 51.49 54.67 3.52 o 10 9 1 620.50 619.68 11.94 o 11 9 1 8.78 13.92 2.97 o 12 9 1 111.47 117.47 9.22 o -11 10 1 58.29 65.71 5.64 o -10 10 1 295.29 285.19 12.45 o -9 10 1 614.95 592.86 30.09 o -8 10 1 59.44 62.47 3.94 o -7 10 1 2521.09 2438.70 30.14 o -6 10 1 44.68 52.53 3.92 o -5 10 1 866.40 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