#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/48/2224824.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_2224824_Fobs loop_ _publ_author_name 'Zhang, Huaihong' 'Sun, Yu' 'Chen, Xiaodan' 'Yu, Fei' 'Zou, Zhihong' _publ_section_title ; Aquabis(2,3-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-olato)nickel(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m5 _journal_volume 66 _journal_year 2010 _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 99.386 _cell_angle_gamma 90.000 _cell_length_a 13.4032 _cell_length_b 12.1313 _cell_length_c 12.4631 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file zq2018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 091027e in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.27 _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 2200.20 2217.18 28.10 o 2 0 0 605.56 680.77 19.04 o 3 0 0 7464.44 7482.23 66.10 o 4 0 0 6202.24 6345.10 61.82 o 5 0 0 1820.82 1576.22 28.57 o 6 0 0 4.14 1.03 9.99 o 7 0 0 3820.86 3419.89 48.01 o 8 0 0 3193.49 3039.69 46.47 o 9 0 0 828.74 757.24 46.00 o 10 0 0 4090.34 4212.87 101.28 o 11 0 0 2797.86 2936.54 133.70 o 12 0 0 6.31 19.19 40.79 o 13 0 0 241.30 218.73 63.34 o 14 0 0 198.15 150.75 55.26 o 15 0 0 488.80 684.33 96.88 o 1 1 0 11259.54 11770.76 206.42 o 2 1 0 152.28 188.13 7.27 o 3 1 0 77.54 77.06 10.87 o 4 1 0 626.00 544.24 12.23 o 5 1 0 537.28 527.64 12.71 o 6 1 0 1137.98 1157.21 19.66 o 7 1 0 34.96 21.06 8.60 o 8 1 0 695.46 663.27 16.99 o 9 1 0 573.80 550.14 29.16 o 10 1 0 495.73 492.18 34.20 o 11 1 0 4.10 -25.98 21.71 o 12 1 0 84.44 47.05 31.26 o 13 1 0 286.03 277.09 47.12 o 14 1 0 50.97 63.40 33.66 o 15 1 0 71.49 85.83 38.27 o 0 2 0 24742.93 25668.19 166.09 o 1 2 0 8513.69 9187.70 78.22 o 2 2 0 3690.91 3621.79 31.09 o 3 2 0 1093.42 1071.33 18.99 o 4 2 0 110.78 182.46 11.57 o 5 2 0 644.74 588.49 16.70 o 6 2 0 184.89 231.91 12.51 o 7 2 0 511.46 461.94 15.10 o 8 2 0 1496.24 1555.89 25.88 o 9 2 0 1640.02 1662.11 44.36 o 10 2 0 2251.01 2296.68 62.75 o 11 2 0 398.80 436.64 41.30 o 12 2 0 35.07 23.52 30.04 o 13 2 0 13.90 4.39 28.44 o 14 2 0 1.41 16.15 31.26 o 15 2 0 182.43 172.91 73.75 o 1 3 0 15.60 12.17 8.48 o 2 3 0 4690.92 4764.33 58.34 o 3 3 0 102.02 78.03 9.08 o 4 3 0 662.10 477.36 14.27 o 5 3 0 14.27 15.08 7.96 o 6 3 0 7158.99 6918.92 63.93 o 7 3 0 1763.04 1567.01 30.63 o 8 3 0 2483.56 2446.09 35.47 o 9 3 0 2244.23 2211.05 56.83 o 10 3 0 130.59 188.83 30.46 o 11 3 0 1318.93 1374.35 69.45 o 12 3 0 805.17 730.31 59.09 o 13 3 0 232.58 201.60 45.22 o 14 3 0 87.09 96.24 38.57 o 15 3 0 145.94 190.08 46.30 o 0 4 0 2070.50 1829.73 32.28 o 1 4 0 258.74 285.56 19.06 o 2 4 0 486.55 532.65 20.60 o 3 4 0 4564.72 4380.02 44.41 o 4 4 0 437.83 422.41 15.05 o 5 4 0 1536.03 1490.33 28.72 o 6 4 0 532.16 580.98 20.97 o 7 4 0 1436.89 1332.98 31.60 o 8 4 0 769.93 720.33 26.16 o 9 4 0 480.75 390.81 31.03 o 10 4 0 360.37 309.04 46.36 o 11 4 0 5.30 -27.40 25.48 o 12 4 0 1004.41 993.20 62.25 o 13 4 0 14.97 26.45 31.50 o 14 4 0 33.99 10.52 31.55 o 15 4 0 73.13 124.05 42.14 o 1 5 0 2084.56 2087.47 34.56 o 2 5 0 1513.19 1407.86 34.14 o 3 5 0 2653.43 2908.16 51.59 o 4 5 0 7.12 -4.81 7.68 o 5 5 0 132.00 203.24 22.83 o 6 5 0 435.75 460.15 27.10 o 7 5 0 443.90 510.41 28.91 o 8 5 0 129.89 76.92 20.99 o 9 5 0 313.46 279.28 30.71 o 10 5 0 332.51 320.50 45.50 o 11 5 0 155.68 142.34 38.97 o 12 5 0 123.37 85.32 35.51 o 13 5 0 59.54 48.84 33.68 o 14 5 0 8.26 -21.95 27.71 o 0 6 0 3427.03 3073.74 66.39 o 1 6 0 106.25 170.96 21.88 o 2 6 0 5174.10 5217.71 74.89 o 3 6 0 2994.04 3111.22 86.67 o 4 6 0 1768.25 1683.78 28.19 o 5 6 0 280.94 198.05 22.21 o 6 6 0 120.82 83.40 19.45 o 7 6 0 2178.49 2076.52 54.64 o 8 6 0 421.62 502.26 35.22 o 9 6 0 1145.61 1133.21 44.62 o 10 6 0 917.36 962.60 59.61 o 11 6 0 8.10 -19.41 21.77 o 12 6 0 691.88 761.96 69.47 o 13 6 0 131.49 135.20 42.62 o 14 6 0 104.20 154.67 44.78 o 1 7 0 22.26 24.40 12.23 o 2 7 0 2.41 3.98 11.51 o 3 7 0 2430.12 2576.10 57.90 o 4 7 0 353.28 355.31 57.56 o 5 7 0 69.64 28.00 17.41 o 6 7 0 1034.55 1040.99 40.05 o 7 7 0 11.75 -4.91 17.67 o 8 7 0 32.90 9.01 20.07 o 9 7 0 4.86 3.89 19.36 o 10 7 0 31.52 16.74 29.46 o 11 7 0 36.74 15.36 28.96 o 12 7 0 3.19 -12.92 28.47 o 13 7 0 16.87 8.40 32.91 o 0 8 0 83.53 74.36 33.69 o 1 8 0 244.06 275.65 26.17 o 2 8 0 58.61 41.13 16.44 o 3 8 0 173.49 140.14 31.94 o 4 8 0 207.91 198.49 26.65 o 5 8 0 440.61 398.90 47.22 o 6 8 0 73.86 49.57 21.87 o 7 8 0 30.00 33.05 20.36 o 8 8 0 83.17 56.48 22.89 o 9 8 0 258.41 196.65 30.12 o 10 8 0 159.93 167.37 42.02 o 11 8 0 12.56 6.20 36.19 o 12 8 0 173.19 122.98 41.14 o 13 8 0 117.98 71.93 38.82 o 1 9 0 1018.04 1050.61 39.75 o 2 9 0 28.53 17.43 16.49 o 3 9 0 2026.89 2130.01 73.46 o 4 9 0 1541.09 1670.58 53.54 o 5 9 0 1.17 -13.02 17.45 o 6 9 0 434.61 418.68 37.93 o 7 9 0 363.32 388.90 54.20 o 8 9 0 87.88 92.84 25.03 o 9 9 0 218.53 244.93 56.88 o 10 9 0 62.13 43.56 34.37 o 11 9 0 352.23 310.90 52.33 o 12 9 0 6.57 2.63 32.85 o 0 10 0 174.01 75.83 45.62 o 1 10 0 34.63 -1.34 25.21 o 2 10 0 376.05 362.39 36.52 o 3 10 0 729.87 759.25 38.50 o 4 10 0 12.33 -21.00 20.46 o 5 10 0 285.62 330.85 65.09 o 6 10 0 2.11 -14.45 22.79 o 7 10 0 3.11 -4.33 28.70 o 8 10 0 277.98 230.75 45.45 o 9 10 0 24.44 -5.40 30.17 o 10 10 0 40.50 52.73 33.14 o 11 10 0 1.82 -32.41 28.76 o 1 11 0 848.99 806.37 56.27 o 2 11 0 430.95 347.36 113.86 o 3 11 0 99.46 116.56 28.78 o 4 11 0 207.01 247.87 40.61 o 5 11 0 1.52 -19.86 28.13 o 6 11 0 84.92 59.77 33.85 o 7 11 0 53.91 16.53 28.93 o 8 11 0 47.03 27.11 33.86 o 9 11 0 25.45 7.26 51.21 o 10 11 0 16.89 21.85 33.44 o 0 12 0 969.39 962.12 86.85 o 1 12 0 168.33 101.82 38.02 o 2 12 0 18.49 20.03 30.21 o 3 12 0 109.43 78.78 28.31 o 4 12 0 25.40 7.35 23.90 o 5 12 0 477.49 544.34 50.32 o 6 12 0 60.27 7.80 28.09 o 7 12 0 221.40 248.91 49.98 o 8 12 0 61.05 -5.40 31.60 o 1 13 0 22.17 6.11 29.65 o 2 13 0 45.97 -0.56 35.48 o 3 13 0 60.30 8.49 32.86 o 4 13 0 7.70 11.67 25.54 o 5 13 0 39.37 39.53 31.26 o 6 13 0 72.34 74.87 32.34 o 0 14 0 19.02 -0.36 45.82 o 1 14 0 7.24 -40.80 27.20 o 2 14 0 5.63 -3.54 32.13 o 3 14 0 2.98 -48.37 32.25 o -15 1 1 0.15 -25.23 26.70 o -14 1 1 235.88 281.52 39.15 o -13 1 1 1071.47 1124.13 45.80 o -12 1 1 343.37 414.80 35.59 o -11 1 1 1361.04 1281.55 44.25 o -10 1 1 115.88 120.19 24.01 o -9 1 1 2482.52 2311.19 50.70 o -8 1 1 708.32 605.04 27.13 o -7 1 1 201.83 183.24 19.58 o -6 1 1 2071.97 1859.13 36.66 o -5 1 1 2071.94 2415.19 38.23 o -4 1 1 38.96 159.98 16.64 o -3 1 1 19225.26 20499.40 184.47 o -2 1 1 4815.96 4778.09 34.63 o -1 1 1 28496.74 30406.47 178.40 o 0 1 1 3832.56 3977.31 35.72 o 1 1 1 181.89 248.85 9.18 o 2 1 1 3.85 4.22 7.00 o 3 1 1 2894.54 2623.97 34.81 o 4 1 1 7.81 2.78 8.28 o 5 1 1 1017.94 900.22 21.35 o 6 1 1 1556.83 1358.22 27.87 o 7 1 1 51.33 77.03 12.86 o 8 1 1 3452.59 3502.08 58.09 o 9 1 1 2.85 -32.68 21.78 o 10 1 1 8.35 -17.96 40.31 o 11 1 1 864.25 884.88 76.07 o 12 1 1 4.68 3.41 27.03 o 13 1 1 475.69 617.15 88.81 o 14 1 1 104.92 112.87 38.47 o 15 1 1 199.14 238.23 49.00 o -15 2 1 47.70 49.24 34.31 o -14 2 1 579.18 659.39 82.83 o -13 2 1 87.29 116.12 30.41 o -12 2 1 53.37 27.66 21.39 o -11 2 1 1903.61 1925.17 52.98 o -10 2 1 4035.25 4112.70 73.58 o -9 2 1 490.15 566.98 36.47 o -8 2 1 3819.22 3586.52 112.10 o -7 2 1 1028.24 928.32 17.24 o -6 2 1 327.29 353.89 21.74 o -5 2 1 1364.68 1131.14 21.36 o -4 2 1 290.12 355.23 13.74 o -3 2 1 57.17 29.95 7.35 o -2 2 1 583.42 578.82 15.96 o -1 2 1 23476.53 25137.64 178.58 o 0 2 1 11795.52 11840.52 70.18 o 1 2 1 1663.36 1798.09 27.58 o 2 2 1 8543.85 8977.27 102.49 o 3 2 1 556.06 468.92 19.16 o 4 2 1 284.19 203.82 17.52 o 5 2 1 3650.94 3065.63 39.95 o 6 2 1 686.52 749.38 22.07 o 7 2 1 6076.80 6314.36 66.21 o 8 2 1 31.47 66.98 13.89 o 9 2 1 1160.16 1096.44 57.26 o 10 2 1 1498.60 1401.68 66.99 o 11 2 1 701.81 710.65 82.61 o 12 2 1 807.82 828.18 57.81 o 13 2 1 23.84 27.94 30.86 o 14 2 1 280.14 333.48 51.73 o 15 2 1 302.95 318.50 53.88 o -15 3 1 0.05 -37.47 24.98 o -14 3 1 30.36 -0.30 32.31 o -13 3 1 9.07 -30.50 26.76 o -12 3 1 522.66 574.58 59.19 o -11 3 1 862.37 842.40 37.66 o -10 3 1 56.71 51.04 21.50 o -9 3 1 88.04 70.09 19.90 o -8 3 1 102.89 82.36 11.76 o -7 3 1 3.41 -1.88 9.40 o -6 3 1 1068.94 1188.95 24.97 o -5 3 1 177.97 148.98 12.13 o -4 3 1 367.59 406.07 13.98 o -3 3 1 739.44 847.14 20.44 o -2 3 1 10789.69 11842.80 180.45 o -1 3 1 9905.94 10737.58 78.83 o 0 3 1 11040.74 11861.49 91.92 o 1 3 1 1183.63 1353.86 27.58 o 2 3 1 254.92 291.28 15.63 o 3 3 1 170.82 232.25 28.16 o 4 3 1 2.05 4.32 10.12 o 5 3 1 0.72 4.08 11.44 o 6 3 1 34.08 45.18 11.60 o 7 3 1 1315.84 1405.69 31.28 o 8 3 1 66.16 112.57 15.93 o 9 3 1 31.57 49.89 19.09 o 10 3 1 1209.80 1087.56 62.52 o 11 3 1 11.25 21.94 29.29 o 12 3 1 504.15 547.26 115.19 o 13 3 1 15.09 6.20 29.07 o 14 3 1 7.30 13.02 39.98 o 15 3 1 24.15 -8.68 29.37 o -15 4 1 159.00 155.26 43.66 o -14 4 1 21.04 -16.87 26.04 o -13 4 1 2.57 -34.32 22.88 o -12 4 1 356.41 358.26 49.15 o -11 4 1 87.63 64.39 31.90 o -10 4 1 2639.24 2490.28 99.34 o -9 4 1 49.15 55.72 20.03 o -8 4 1 2297.82 2332.77 47.64 o -7 4 1 1055.52 1021.80 26.26 o -6 4 1 264.44 167.99 14.49 o -5 4 1 3128.58 3236.84 40.03 o -4 4 1 18.50 21.11 7.78 o -3 4 1 813.93 784.57 21.31 o -2 4 1 5036.23 5392.34 55.48 o -1 4 1 15427.96 16413.99 111.29 o 0 4 1 7640.61 7706.56 66.06 o 1 4 1 37.68 33.15 10.59 o 2 4 1 3642.17 3447.44 51.47 o 3 4 1 209.65 195.07 17.98 o 4 4 1 276.79 227.83 20.34 o 5 4 1 6199.16 6306.45 109.85 o 6 4 1 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27.36 o 12 5 1 98.28 82.27 36.49 o 13 5 1 220.75 232.02 47.58 o 14 5 1 41.37 55.24 38.13 o -14 6 1 0.10 5.01 31.68 o -13 6 1 0.17 -25.28 29.87 o -12 6 1 0.35 -7.40 27.74 o -11 6 1 11.24 -19.66 25.53 o -10 6 1 26.26 -0.44 27.39 o -9 6 1 137.17 150.58 36.77 o -8 6 1 6.94 -19.79 22.69 o -7 6 1 18.23 17.86 23.83 o -6 6 1 6.36 -6.53 16.42 o -5 6 1 1383.10 1479.78 34.51 o -4 6 1 1282.88 1466.12 51.71 o -3 6 1 141.38 177.96 29.68 o -2 6 1 66.41 45.72 13.68 o -1 6 1 56.52 53.21 12.57 o 0 6 1 316.54 366.63 18.39 o 1 6 1 740.14 819.71 28.15 o 2 6 1 23.87 35.51 13.25 o 3 6 1 204.81 159.16 19.40 o 4 6 1 342.03 375.45 28.17 o 5 6 1 911.12 851.18 34.06 o 6 6 1 712.89 692.79 42.12 o 7 6 1 155.32 208.58 48.03 o 8 6 1 186.71 135.19 26.53 o 9 6 1 349.56 426.24 37.24 o 10 6 1 423.02 385.37 103.42 o 11 6 1 134.95 49.37 33.20 o 12 6 1 3.16 9.04 32.05 o 13 6 1 3.35 -3.26 30.17 o 14 6 1 14.53 -4.86 35.50 o -13 7 1 72.63 22.71 34.20 o -12 7 1 123.52 84.49 37.88 o -11 7 1 423.39 343.85 52.75 o -10 7 1 2.27 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