#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/28/2222830.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_2222830_Fobs loop_ _publ_author_name 'Jiang, Jiaxun' 'Lu, Yao' 'Yuan, Limin' 'Liu, Wenlong' _publ_section_title ; Hexaaquacobalt(II) bis{[N-(4-methoxy-2-oxidobenzylidene)glycylglycinato]nickel(II)} hexahydrate ; _journal_coeditor_code PK2168 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m952 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.325 _cell_angle_beta 76.654 _cell_angle_gamma 80.334 _cell_length_a 7.9052 _cell_length_b 10.7595 _cell_length_c 11.5032 _exptl_crystal_F_000 477.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file pk2168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pk2168 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.77 _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' 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 6644.23 6873.08 41.65 o 2 0 0 4117.14 3023.31 177.01 o 3 0 0 2623.22 2592.12 26.36 o 4 0 0 3700.85 3812.45 85.20 o 5 0 0 1254.55 1248.72 74.06 o 6 0 0 53.92 57.43 2.85 o 7 0 0 2.37 2.12 0.98 o 8 0 0 70.26 65.89 4.61 o 9 0 0 75.21 73.23 3.66 o -9 1 0 0.12 0.00 1.22 o -8 1 0 32.06 31.58 2.03 o -7 1 0 175.02 164.29 6.70 o -6 1 0 331.82 304.13 7.65 o -5 1 0 31.61 29.33 1.47 o -4 1 0 284.08 303.86 5.33 o -3 1 0 1602.03 1608.95 48.64 o -2 1 0 1803.30 1808.75 74.47 o -1 1 0 2664.01 2534.68 164.58 o 0 1 0 143.57 164.91 23.23 o 1 1 0 718.90 647.33 44.24 o 2 1 0 162.60 156.90 10.49 o 3 1 0 1822.64 1902.14 95.56 o 4 1 0 2920.38 2946.24 176.60 o 5 1 0 649.65 671.34 27.19 o 6 1 0 1371.56 1380.09 47.07 o 7 1 0 597.79 599.50 23.68 o 8 1 0 523.10 512.42 18.41 o 9 1 0 228.09 226.00 5.89 o -9 2 0 121.51 122.24 6.77 o -8 2 0 14.75 14.32 1.64 o -7 2 0 630.87 605.04 25.80 o -6 2 0 1014.82 974.91 36.63 o -5 2 0 57.74 57.27 1.89 o -4 2 0 975.53 942.44 41.60 o -3 2 0 159.26 175.21 10.22 o -2 2 0 5.06 10.57 1.76 o -1 2 0 105.85 96.44 10.92 o 0 2 0 352.28 417.80 55.74 o 1 2 0 2585.83 2863.66 134.03 o 2 2 0 8078.83 7407.60 687.19 o 3 2 0 1777.58 1771.88 117.68 o 4 2 0 168.10 209.96 13.42 o 5 2 0 118.32 104.36 6.03 o 6 2 0 71.21 75.82 3.47 o 7 2 0 12.12 12.28 1.27 o 8 2 0 33.32 28.84 2.42 o 9 2 0 7.14 6.69 1.83 o -8 3 0 587.71 543.11 10.03 o -7 3 0 375.98 347.41 13.01 o -6 3 0 996.64 918.42 38.59 o -5 3 0 413.35 367.63 19.12 o -4 3 0 2266.02 2012.94 144.26 o -3 3 0 1001.32 750.29 67.54 o -2 3 0 234.67 193.24 17.90 o -1 3 0 183.82 215.96 2.56 o 0 3 0 5554.62 6138.74 312.32 o 1 3 0 91.18 118.28 4.16 o 2 3 0 2707.06 2264.63 25.55 o 3 3 0 33.99 40.59 2.25 o 4 3 0 1608.66 1717.93 84.70 o 5 3 0 59.03 63.55 3.99 o 6 3 0 11.09 12.61 1.16 o 7 3 0 197.55 193.79 6.68 o 8 3 0 1.77 0.00 1.35 o 9 3 0 18.79 24.07 2.53 o -8 4 0 1.47 1.21 1.51 o -7 4 0 47.78 46.54 2.31 o -6 4 0 450.99 397.62 16.65 o -5 4 0 821.58 766.58 54.83 o -4 4 0 91.53 86.41 6.61 o -3 4 0 105.21 85.44 6.46 o -2 4 0 563.18 569.92 23.82 o -1 4 0 583.20 728.93 31.10 o 0 4 0 2575.25 2973.80 233.60 o 1 4 0 327.09 385.12 16.11 o 2 4 0 366.91 371.28 11.64 o 3 4 0 1280.27 1070.33 84.91 o 4 4 0 3060.30 2882.81 77.39 o 5 4 0 1250.37 1277.75 53.20 o 6 4 0 753.77 753.18 8.21 o 7 4 0 988.85 979.31 10.85 o 8 4 0 453.76 466.62 17.37 o 9 4 0 231.01 242.57 8.40 o -8 5 0 127.01 120.32 4.56 o -7 5 0 3.40 2.84 1.58 o -6 5 0 4.04 2.23 1.27 o -5 5 0 383.93 349.63 11.30 o -4 5 0 180.98 159.96 9.53 o -3 5 0 388.33 369.49 13.17 o -2 5 0 73.84 66.40 2.74 o -1 5 0 48.83 96.30 9.84 o 0 5 0 38.34 33.89 1.29 o 1 5 0 197.98 193.88 8.59 o 2 5 0 100.70 101.73 4.86 o 3 5 0 56.90 45.91 2.32 o 4 5 0 666.23 610.39 50.80 o 5 5 0 409.05 412.39 9.65 o 6 5 0 56.22 55.39 2.63 o 7 5 0 36.90 40.75 2.90 o 8 5 0 386.23 420.66 9.65 o 9 5 0 298.44 332.16 7.32 o -7 6 0 380.90 355.82 10.09 o -6 6 0 331.49 313.17 6.26 o -5 6 0 922.08 886.23 33.95 o -4 6 0 2800.29 2749.30 149.90 o -3 6 0 2455.61 2452.89 205.13 o -2 6 0 2104.51 2082.02 165.91 o -1 6 0 73.67 106.18 9.24 o 0 6 0 1909.25 2024.80 129.70 o 1 6 0 262.32 297.51 25.66 o 2 6 0 8.96 7.28 0.87 o 3 6 0 1.13 1.11 0.62 o 4 6 0 1.63 2.26 1.43 o 5 6 0 2.20 2.51 1.08 o 6 6 0 89.64 90.13 3.26 o 7 6 0 120.84 120.39 4.03 o 8 6 0 0.42 1.01 1.59 o -7 7 0 6.22 5.39 2.02 o -6 7 0 16.17 17.04 2.14 o -5 7 0 1.15 1.51 1.30 o -4 7 0 607.27 626.61 36.05 o -3 7 0 1855.68 1740.18 156.86 o -2 7 0 2003.07 2050.53 205.01 o -1 7 0 1500.12 1543.83 197.54 o 0 7 0 1445.76 1493.87 164.83 o 1 7 0 1730.47 1961.17 170.67 o 2 7 0 1841.19 1995.23 95.14 o 3 7 0 1293.95 1300.12 14.14 o 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530.28 65.11 o 0 10 0 1396.17 1423.02 140.85 o 1 10 0 744.46 780.36 33.19 o 2 10 0 514.64 557.15 11.19 o 3 10 0 415.90 418.25 9.86 o 4 10 0 212.00 199.06 7.21 o 5 10 0 164.67 157.07 6.71 o 6 10 0 37.80 30.65 3.91 o -3 11 0 86.23 81.53 6.32 o -2 11 0 8.43 4.06 1.76 o -1 11 0 40.17 39.14 2.77 o 0 11 0 224.03 223.59 18.57 o 1 11 0 307.70 318.46 9.07 o 2 11 0 157.20 172.70 7.09 o 3 11 0 184.14 182.94 7.21 o 4 11 0 562.18 546.46 12.14 o 5 11 0 357.52 360.07 10.28 o -2 12 0 16.27 16.82 2.45 o -1 12 0 9.40 12.01 2.81 o 0 12 0 81.16 75.22 5.42 o 1 12 0 7.93 7.66 2.88 o 2 12 0 8.62 8.31 3.15 o 3 12 0 8.88 10.13 3.22 o 4 12 0 57.21 46.09 4.93 o -3 -12 1 12.35 11.64 3.41 o -2 -12 1 200.19 200.27 8.08 o -1 -12 1 288.65 306.89 9.71 o 0 -12 1 385.26 405.24 11.23 o 1 -12 1 335.53 356.73 10.62 o 2 -12 1 480.24 422.94 38.33 o -5 -11 1 11.02 8.95 3.07 o -4 -11 1 48.09 48.02 4.86 o -3 -11 1 120.39 111.86 6.03 o -2 -11 1 202.11 196.48 7.66 o -1 -11 1 23.67 23.63 3.41 o 0 -11 1 101.86 110.38 6.14 o 1 -11 1 238.70 226.94 16.29 o 2 -11 1 422.64 399.02 35.46 o 3 -11 1 272.74 281.09 32.20 o -6 -10 1 38.18 38.76 4.32 o -5 -10 1 89.79 83.33 5.58 o -4 -10 1 162.94 163.97 6.98 o -3 -10 1 2.74 1.74 2.12 o -2 -10 1 136.45 141.93 6.14 o -1 -10 1 0.35 0.00 2.09 o 0 -10 1 1.41 1.85 1.42 o 1 -10 1 15.95 13.35 3.17 o 2 -10 1 67.03 64.78 5.75 o 3 -10 1 43.48 43.08 2.99 o 4 -10 1 6.37 4.82 1.91 o -7 -9 1 74.39 81.49 3.90 o -6 -9 1 535.31 530.72 12.10 o -5 -9 1 620.19 588.98 12.14 o -4 -9 1 933.91 884.00 14.11 o -3 -9 1 595.39 577.14 11.11 o -2 -9 1 1112.75 1153.76 15.21 o -1 -9 1 377.82 430.54 9.48 o 0 -9 1 614.69 661.93 70.40 o 1 -9 1 131.91 135.72 20.73 o 2 -9 1 433.55 394.87 32.39 o 3 -9 1 25.42 22.75 2.15 o 4 -9 1 2.85 0.98 1.49 o 5 -9 1 41.69 37.74 4.23 o -7 -8 1 0.57 0.40 1.50 o -6 -8 1 33.41 33.64 2.64 o -5 -8 1 47.87 40.20 6.85 o -4 -8 1 0.09 0.77 1.12 o -3 -8 1 0.44 1.33 1.67 o -2 -8 1 293.82 304.46 7.51 o -1 -8 1 115.49 128.16 9.35 o 0 -8 1 677.18 713.14 56.35 o 1 -8 1 654.44 671.33 72.92 o 2 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164.94 12.80 o 5 -2 1 46.78 44.82 2.85 o 6 -2 1 11.61 10.93 1.16 o 7 -2 1 130.28 126.58 3.74 o 8 -2 1 58.78 64.73 2.80 o 9 -2 1 1.24 1.63 1.29 o -9 -1 1 54.82 57.72 3.53 o -8 -1 1 16.38 18.79 2.16 o -7 -1 1 310.09 305.18 9.23 o -6 -1 1 132.45 132.98 6.30 o -5 -1 1 1628.14 1682.40 69.34 o -4 -1 1 0.17 0.00 0.49 o -3 -1 1 378.09 444.45 20.62 o -2 -1 1 53.86 52.33 3.23 o -1 -1 1 410.83 373.07 53.44 o 0 -1 1 13133.87 12971.17 602.52 o 1 -1 1 1522.74 1681.32 60.04 o 2 -1 1 6265.62 4715.33 1519.99 o 3 -1 1 643.28 575.05 49.50 o 4 -1 1 3651.30 3481.79 271.44 o 5 -1 1 1839.22 1705.01 92.28 o 6 -1 1 1036.78 944.52 41.51 o 7 -1 1 1050.82 1011.59 36.05 o 8 -1 1 664.03 629.03 23.97 o 9 -1 1 246.52 237.03 5.58 o -9 0 1 40.82 40.81 3.02 o -8 0 1 432.69 419.49 7.31 o -7 0 1 23.83 22.18 1.62 o -6 0 1 12.80 13.30 1.18 o -5 0 1 58.30 61.61 1.88 o -4 0 1 67.81 60.14 1.64 o -3 0 1 174.56 198.99 7.49 o -2 0 1 252.18 261.95 6.77 o -1 0 1 1159.82 1165.21 27.72 o 0 0 1 5405.22 5722.43 39.49 o 1 0 1 1095.35 1107.11 98.44 o 2 0 1 137.27 147.36 16.31 o 3 0 1 1777.46 1780.05 119.91 o 4 0 1 681.95 699.06 38.86 o 5 0 1 321.74 341.84 18.16 o 6 0 1 56.29 57.88 2.01 o 7 0 1 402.39 393.30 17.87 o 8 0 1 390.33 375.24 11.72 o 9 0 1 199.09 202.32 6.28 o -9 1 1 16.40 16.63 2.26 o -8 1 1 23.33 19.97 1.74 o -7 1 1 795.99 789.62 19.82 o -6 1 1 601.26 591.20 11.35 o -5 1 1 1415.23 1398.77 15.50 o -4 1 1 3183.69 3203.21 24.39 o -3 1 1 2673.95 2623.37 8.55 o -2 1 1 2400.31 2302.46 152.38 o -1 1 1 1169.69 1235.27 17.72 o 0 1 1 2672.79 2086.11 616.00 o 1 1 1 1878.71 1321.74 178.64 o 2 1 1 79.71 88.61 4.57 o 3 1 1 2924.80 2891.38 227.52 o 4 1 1 282.79 306.91 21.06 o 5 1 1 68.77 65.27 3.86 o 6 1 1 40.79 38.61 3.11 o 7 1 1 0.66 0.00 0.83 o 8 1 1 49.89 49.36 2.91 o 9 1 1 122.46 121.93 3.55 o -8 2 1 130.98 134.89 3.62 o -7 2 1 22.74 23.74 1.77 o -6 2 1 2.44 3.06 0.94 o -5 2 1 35.07 37.32 1.63 o -4 2 1 153.37 153.65 2.67 o -3 2 1 2993.18 2942.67 45.05 o -2 2 1 2902.50 2990.54 11.42 o -1 2 1 44.71 41.78 2.19 o 0 2 1 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0 3 12 939.51 920.07 14.87 o 1 3 12 809.05 785.65 13.65 o 2 3 12 305.97 293.19 11.66 o 3 3 12 133.62 137.06 14.05 o 4 3 12 380.01 376.22 15.42 o 5 3 12 181.69 182.08 5.27 o 6 3 12 54.72 52.41 3.43 o -2 4 12 7.09 8.42 2.84 o -1 4 12 113.84 95.89 5.58 o 0 4 12 96.54 93.91 5.16 o 1 4 12 241.93 222.94 10.28 o 2 4 12 89.58 92.89 3.76 o 3 4 12 620.97 619.52 44.04 o 4 4 12 641.15 626.76 27.23 o 5 4 12 402.88 390.57 9.37 o 6 4 12 116.54 119.61 7.21 o -2 5 12 11.75 11.45 2.92 o -1 5 12 107.74 117.39 5.92 o 0 5 12 112.65 112.29 4.02 o 1 5 12 4.97 6.66 1.66 o 2 5 12 4.58 3.40 1.67 o 3 5 12 5.99 6.23 1.81 o 4 5 12 126.21 128.09 4.44 o 5 5 12 36.26 32.50 2.92 o 6 5 12 3.61 2.57 1.75 o -1 6 12 169.86 172.13 7.09 o 0 6 12 204.71 200.69 7.47 o 1 6 12 225.53 218.22 5.32 o 2 6 12 26.99 26.32 2.34 o 3 6 12 14.41 14.18 2.04 o 4 6 12 46.72 48.98 3.23 o 5 6 12 158.53 160.88 5.07 o 6 6 12 57.26 62.37 6.03 o -1 7 12 35.23 28.18 3.64 o 0 7 12 222.14 240.78 8.42 o 1 7 12 320.19 295.63 8.99 o 2 7 12 252.59 236.49 8.19 o 3 7 12 302.87 265.10 5.86 o 4 7 12 170.57 172.54 15.08 o 5 7 12 1071.73 1041.97 18.51 o 6 7 12 467.02 487.13 12.31 o 0 8 12 71.37 72.18 5.61 o 1 8 12 0.95 0.80 2.58 o 2 8 12 70.85 68.08 5.20 o 3 8 12 41.52 35.01 4.32 o 4 8 12 118.95 99.30 6.52 o 5 8 12 134.05 134.99 7.55 o 1 9 12 18.51 17.45 3.45 o 2 9 12 9.64 3.41 2.92 o 3 9 12 1.56 4.13 3.07 o 4 9 12 13.92 10.70 3.30 o 1 -2 13 348.72 330.83 10.28 o 2 -2 13 409.22 394.36 11.15 o 0 -1 13 5.17 8.38 3.11 o 1 -1 13 96.01 97.94 5.96 o 2 -1 13 195.50 196.78 7.97 o 3 -1 13 366.75 367.73 10.81 o 4 -1 13 299.71 272.15 9.52 o -1 0 13 10.59 12.90 3.19 o 0 0 13 7.94 8.12 3.00 o 1 0 13 102.96 112.08 6.37 o 2 0 13 145.18 147.43 6.90 o 3 0 13 106.01 105.10 6.03 o 4 0 13 233.90 233.76 8.80 o -1 1 13 203.12 196.74 8.04 o 0 1 13 83.41 79.16 5.58 o 1 1 13 164.47 162.45 7.13 o 2 1 13 290.16 302.80 9.41 o 3 1 13 5.71 3.30 2.66 o 4 1 13 2.50 2.81 2.09 o 5 1 13 70.80 68.34 3.87 o -1 2 13 98.35 104.27 6.07 o 0 2 13 330.75 340.88 9.94 o 1 2 13 209.43 223.52 8.08 o 2 2 13 142.95 143.91 6.83 o 3 2 13 282.87 286.49 9.22 o 4 2 13 525.11 515.19 12.80 o 5 2 13 636.98 654.97 32.35 o -1 3 13 71.24 83.10 5.80 o 0 3 13 0.44 0.42 2.12 o 1 3 13 8.89 10.58 2.92 o 2 3 13 7.15 8.88 2.84 o 3 3 13 29.30 26.06 2.57 o 4 3 13 38.82 35.83 2.96 o 5 3 13 8.33 7.55 1.99 o -1 4 13 339.28 387.11 10.54 o 0 4 13 123.21 121.76 6.37 o 1 4 13 23.13 22.45 3.41 o 2 4 13 80.10 70.53 3.66 o 3 4 13 159.21 149.58 4.69 o 4 4 13 4.83 3.92 1.92 o 5 4 13 16.46 15.39 2.34 o -1 5 13 492.84 511.75 11.95 o 0 5 13 681.80 737.47 13.92 o 1 5 13 677.39 663.80 16.80 o 2 5 13 556.00 514.76 12.55 o 3 5 13 199.78 198.46 5.43 o 4 5 13 393.16 379.82 13.67 o 5 5 13 25.50 28.23 2.85 o 0 6 13 15.83 22.80 3.68 o 1 6 13 5.43 10.10 2.04 o 2 6 13 6.09 3.78 2.05 o 3 6 13 11.84 11.48 2.05 o 4 6 13 44.99 47.55 3.31 o 5 6 13 299.15 302.64 6.95 o 1 7 13 211.37 212.75 8.31 o 2 7 13 111.31 112.20 6.30 o 3 7 13 22.26 26.40 2.64 o 4 7 13 0.83 2.88 1.81 o 3 8 13 95.73 90.84 6.33 o 2 1 14 11.09 14.91 3.49 o 1 2 14 58.04 62.70 5.12 o 2 2 14 2.51 1.82 2.66 o 3 2 14 34.07 42.63 4.78 o 1 3 14 130.89 120.50 6.68 o 2 3 14 151.30 158.70 7.43 o 3 3 14 354.12 369.63 10.85 o 1 4 14 66.21 64.37 5.08 o 2 4 14 191.60 205.77 8.23 o 3 4 14 202.98 204.29 5.75 o 2 5 14 29.76 29.37 5.67 o 3 5 14 22.44 24.20 2.64 o