#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205772.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_2205772_Fobs loop_ _publ_author_name 'Hu, Mao-Lin' 'Wang, Wei-Dong' _publ_section_title ; Diaquadibenzimidazolebis(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-acetato)nickel(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m975 _journal_page_last m977 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.059 _cell_angle_beta 88.827 _cell_angle_gamma 70.549 _cell_length_a 7.2955 _cell_length_b 8.3616 _cell_length_c 11.9300 _exptl_crystal_F_000 362.00 _reflns_d_resolution_high 0.8329 _[local]_cod_data_source_file ng6139Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m19m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.04 _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 1946.64 2042.54 18.65 o 2 0 0 5860.09 5957.49 53.08 o 3 0 0 49.69 38.88 1.23 o 4 0 0 184.12 193.39 4.22 o 5 0 0 110.83 95.21 7.13 o 6 0 0 449.72 455.83 8.03 o 7 0 0 107.41 105.73 6.06 o 8 0 0 5.58 18.09 3.62 o -7 1 0 65.66 61.45 4.65 o -6 1 0 13.77 11.15 1.27 o -5 1 0 69.91 63.56 2.13 o -4 1 0 224.85 226.56 3.89 o -3 1 0 2969.80 3020.74 28.26 o -2 1 0 378.56 371.89 4.51 o -1 1 0 2597.66 2655.40 24.13 o 0 1 0 2032.71 2026.35 32.53 o 1 1 0 8.08 3.46 0.34 o 2 1 0 2660.45 2864.21 26.09 o 3 1 0 60.12 69.66 2.44 o 4 1 0 4.40 7.69 1.18 o 5 1 0 574.74 579.90 17.64 o 6 1 0 163.49 160.79 4.59 o 7 1 0 94.62 92.50 3.78 o 8 1 0 12.96 15.85 3.23 o -6 2 0 68.15 71.10 2.79 o -5 2 0 7.49 8.07 1.05 o -4 2 0 117.68 119.72 5.13 o -3 2 0 517.40 515.46 6.53 o -2 2 0 162.84 150.85 2.58 o -1 2 0 1619.05 1696.13 16.10 o 0 2 0 195.85 178.80 2.36 o 1 2 0 508.67 471.08 5.06 o 2 2 0 2697.77 2833.83 25.97 o 3 2 0 242.32 238.65 3.43 o 4 2 0 45.80 44.31 1.64 o 5 2 0 223.45 226.29 7.82 o 6 2 0 310.34 306.76 6.67 o 7 2 0 12.61 14.88 1.85 o 8 2 0 5.33 7.88 2.47 o -6 3 0 84.03 89.60 3.91 o -5 3 0 87.42 90.66 3.86 o -4 3 0 19.23 16.81 1.70 o -3 3 0 29.62 23.56 1.42 o -2 3 0 508.68 543.77 6.63 o -1 3 0 448.23 433.62 7.15 o 0 3 0 1.44 1.47 0.34 o 1 3 0 1512.79 1625.05 15.57 o 2 3 0 1767.84 1971.02 22.97 o 3 3 0 950.99 1010.92 10.60 o 4 3 0 295.67 283.53 4.33 o 5 3 0 8.46 8.89 0.88 o 6 3 0 100.58 95.51 3.48 o 7 3 0 95.13 91.01 5.00 o 8 3 0 26.17 28.55 4.10 o -6 4 0 195.82 212.94 9.70 o -5 4 0 45.71 49.37 3.09 o -4 4 0 1.10 1.13 0.94 o -3 4 0 51.45 47.60 3.64 o -2 4 0 254.92 228.28 7.90 o -1 4 0 349.52 356.50 4.61 o 0 4 0 1370.50 1399.74 19.49 o 1 4 0 564.23 552.99 6.50 o 2 4 0 1.44 0.90 0.40 o 3 4 0 888.68 954.63 10.44 o 4 4 0 442.06 442.45 5.96 o 5 4 0 3.09 6.32 1.87 o 6 4 0 56.79 56.75 2.75 o 7 4 0 156.11 150.40 4.94 o 8 4 0 80.42 92.57 6.61 o -5 5 0 366.97 361.41 8.76 o -4 5 0 88.71 83.20 3.85 o -3 5 0 127.22 116.77 4.57 o -2 5 0 80.38 75.28 3.24 o -1 5 0 255.97 238.31 33.53 o 0 5 0 887.84 937.17 13.81 o 1 5 0 1131.13 1232.95 12.97 o 2 5 0 75.73 86.16 2.62 o 3 5 0 19.61 31.06 1.39 o 4 5 0 425.41 437.97 6.19 o 5 5 0 427.21 423.43 22.13 o 6 5 0 146.60 150.01 8.67 o 7 5 0 74.00 74.25 4.98 o 8 5 0 134.63 128.36 7.60 o -4 6 0 122.90 116.72 5.54 o -3 6 0 509.28 471.64 10.89 o -2 6 0 41.80 43.22 2.89 o -1 6 0 535.92 519.00 9.92 o 0 6 0 222.85 203.86 7.63 o 1 6 0 692.66 717.96 11.77 o 2 6 0 48.11 46.35 2.41 o 3 6 0 567.92 558.53 7.48 o 4 6 0 120.24 112.00 2.89 o 5 6 0 66.31 62.07 2.92 o 6 6 0 255.07 251.32 6.31 o 7 6 0 105.24 92.57 3.97 o 8 6 0 31.88 28.04 4.26 o -3 7 0 31.13 30.59 2.90 o -2 7 0 43.29 51.16 3.32 o -1 7 0 4.47 4.65 1.35 o 0 7 0 446.89 465.91 9.60 o 1 7 0 366.29 349.66 7.82 o 2 7 0 18.51 15.69 1.86 o 3 7 0 6.80 5.66 2.27 o 4 7 0 14.41 13.25 1.69 o 5 7 0 203.64 198.78 9.16 o 6 7 0 257.47 242.76 6.42 o 7 7 0 146.08 132.81 4.84 o -2 8 0 101.89 107.02 4.84 o -1 8 0 71.71 73.18 4.84 o 0 8 0 4.13 5.72 2.17 o 1 8 0 46.99 36.39 2.81 o 2 8 0 32.17 25.54 2.44 o 3 8 0 68.06 71.03 4.58 o 4 8 0 189.32 196.30 8.78 o 5 8 0 226.45 236.11 9.72 o 6 8 0 106.46 101.54 6.29 o 7 8 0 60.07 59.90 3.47 o -1 9 0 15.89 32.12 4.45 o 0 9 0 1.63 0.94 1.27 o 1 9 0 14.20 15.06 2.32 o 2 9 0 13.93 11.00 2.05 o 3 9 0 51.32 45.62 4.33 o 4 9 0 227.68 241.39 10.48 o 5 9 0 32.48 34.42 4.52 o 6 9 0 71.63 75.00 5.97 o 3 10 0 88.21 88.50 6.70 o -6 -9 1 7.43 10.00 2.90 o -5 -9 1 11.78 16.08 3.39 o -4 -9 1 84.27 82.53 7.51 o -3 -9 1 2.05 2.26 1.66 o -2 -9 1 23.93 25.52 2.75 o -1 -9 1 12.29 13.56 2.21 o 0 -9 1 18.19 23.72 2.79 o -7 -8 1 73.73 82.21 3.97 o -6 -8 1 34.06 28.50 3.69 o -5 -8 1 122.87 113.79 6.52 o -4 -8 1 5.87 5.57 1.45 o -3 -8 1 11.65 14.76 2.01 o -2 -8 1 596.92 600.82 20.00 o -1 -8 1 24.21 29.50 2.71 o 0 -8 1 7.53 5.09 1.57 o 1 -8 1 24.53 23.90 2.65 o 2 -8 1 16.32 13.20 2.34 o -7 -7 1 4.47 2.82 1.32 o -6 -7 1 147.24 143.31 7.41 o -5 -7 1 840.36 847.99 13.60 o -4 -7 1 18.36 16.98 2.42 o -3 -7 1 345.11 355.02 7.65 o -2 -7 1 74.54 76.64 3.43 o -1 -7 1 1056.78 1031.49 16.10 o 0 -7 1 85.60 86.29 3.81 o 1 -7 1 957.56 922.01 15.50 o 2 -7 1 131.14 130.10 5.06 o 3 -7 1 87.50 91.73 11.93 o -8 -6 1 136.17 143.70 8.13 o -7 -6 1 171.29 160.25 5.90 o -6 -6 1 306.17 296.69 6.94 o -5 -6 1 21.64 16.81 1.72 o -4 -6 1 27.48 26.38 1.52 o -3 -6 1 266.06 266.79 4.59 o -2 -6 1 41.89 48.57 2.51 o -1 -6 1 357.81 361.01 11.51 o 0 -6 1 517.41 529.75 9.85 o 1 -6 1 3.80 2.83 1.16 o 2 -6 1 82.40 77.00 3.62 o 3 -6 1 256.28 244.86 9.63 o 4 -6 1 68.11 65.06 3.73 o -8 -5 1 109.32 114.51 7.42 o -7 -5 1 146.22 137.41 6.20 o -6 -5 1 173.74 169.93 4.84 o -5 -5 1 12.61 13.83 1.16 o -4 -5 1 30.96 25.58 1.70 o -3 -5 1 720.50 734.20 8.83 o -2 -5 1 272.48 277.61 4.61 o -1 -5 1 877.69 909.46 11.87 o 0 -5 1 869.83 798.03 12.26 o 1 -5 1 37.57 32.15 2.17 o 2 -5 1 97.91 98.86 3.73 o 3 -5 1 87.05 79.55 5.79 o 4 -5 1 401.29 402.95 9.01 o 5 -5 1 6.79 11.23 2.91 o -7 -4 1 66.90 70.99 5.00 o -6 -4 1 1.59 2.09 0.90 o -5 -4 1 9.00 8.80 0.93 o -4 -4 1 928.69 939.25 10.59 o -3 -4 1 769.72 783.07 8.91 o -2 -4 1 1455.68 1501.85 18.86 o -1 -4 1 692.58 732.79 9.38 o 0 -4 1 37.98 38.40 1.87 o 1 -4 1 112.54 93.20 4.25 o 2 -4 1 3.36 1.63 0.74 o 3 -4 1 5.39 6.08 1.61 o 4 -4 1 261.84 254.84 6.97 o 5 -4 1 241.79 251.99 6.84 o 6 -4 1 75.73 76.70 3.97 o -8 -3 1 9.43 14.88 3.34 o -7 -3 1 19.84 29.08 3.66 o -6 -3 1 85.46 85.24 5.21 o -5 -3 1 205.66 208.35 3.98 o -4 -3 1 406.69 423.46 5.67 o -3 -3 1 669.01 712.07 8.02 o -2 -3 1 3408.14 3356.16 30.83 o -1 -3 1 299.18 297.76 3.80 o 0 -3 1 291.27 291.91 5.16 o 1 -3 1 218.80 181.93 6.49 o 2 -3 1 188.13 183.58 5.05 o 3 -3 1 343.67 345.82 5.13 o 4 -3 1 200.63 175.27 10.13 o 5 -3 1 99.00 91.67 3.67 o 6 -3 1 110.61 113.51 4.43 o -8 -2 1 1.15 1.70 2.00 o -7 -2 1 5.23 6.22 2.17 o -6 -2 1 2.96 4.39 0.79 o -5 -2 1 582.53 621.10 7.88 o -4 -2 1 2725.16 2947.68 27.89 o -3 -2 1 15.81 17.37 0.85 o -2 -2 1 187.18 183.55 2.69 o -1 -2 1 1857.51 1797.33 16.75 o 0 -2 1 23.48 24.58 1.68 o 1 -2 1 2211.56 2289.05 21.34 o 2 -2 1 2605.04 2717.78 25.47 o 3 -2 1 103.01 85.28 2.23 o 4 -2 1 51.30 50.14 2.36 o 5 -2 1 26.29 23.56 1.91 o 6 -2 1 71.08 66.97 3.19 o -8 -1 1 84.78 88.43 6.15 o -7 -1 1 60.09 71.54 5.11 o -6 -1 1 4.34 4.79 0.85 o -5 -1 1 173.95 176.56 3.46 o -4 -1 1 362.50 414.22 5.52 o -3 -1 1 728.94 743.42 8.05 o -2 -1 1 28238.04 22715.32 277.19 o -1 -1 1 1858.57 1863.61 17.08 o 0 -1 1 221.34 203.02 4.83 o 1 -1 1 566.60 581.22 6.00 o 2 -1 1 1258.29 1340.31 13.15 o 3 -1 1 50.05 38.99 1.33 o 4 -1 1 1120.66 1142.58 12.43 o 5 -1 1 56.56 50.73 1.93 o 6 -1 1 3.44 3.79 0.90 o 7 -1 1 205.84 206.50 6.06 o -8 0 1 45.37 47.65 4.84 o -7 0 1 23.26 27.49 3.71 o -6 0 1 2.10 2.96 0.85 o -5 0 1 693.59 677.41 8.54 o -4 0 1 350.35 341.51 4.90 o -3 0 1 871.56 883.44 9.38 o -2 0 1 2575.36 2638.25 24.21 o -1 0 1 103.13 108.65 1.48 o 0 0 1 830.90 725.96 15.78 o 1 0 1 233.68 235.89 2.68 o 2 0 1 88.14 94.51 2.30 o 3 0 1 26.86 19.11 0.89 o 4 0 1 375.26 373.22 5.19 o 5 0 1 281.38 261.23 6.68 o 6 0 1 3.56 6.36 1.77 o 7 0 1 150.97 160.15 12.11 o 8 0 1 156.30 154.51 8.23 o -7 1 1 50.75 51.13 4.58 o -6 1 1 225.85 216.61 5.64 o -5 1 1 7.56 8.76 1.21 o -4 1 1 25.76 28.20 1.31 o -3 1 1 1194.42 1218.26 12.54 o -2 1 1 479.79 444.54 5.19 o -1 1 1 1776.47 1839.28 17.04 o 0 1 1 9809.25 8329.45 95.98 o 1 1 1 425.14 419.26 4.44 o 2 1 1 409.49 426.89 4.70 o 3 1 1 208.33 249.45 3.46 o 4 1 1 479.10 483.64 6.10 o 5 1 1 488.65 493.21 17.88 o 6 1 1 275.32 286.85 8.94 o 7 1 1 106.41 115.50 5.85 o 8 1 1 0.62 0.02 1.54 o -7 2 1 27.49 24.45 3.41 o -6 2 1 16.47 14.80 1.86 o -5 2 1 2.73 2.72 0.75 o -4 2 1 191.33 196.93 3.77 o -3 2 1 242.41 238.97 3.86 o -2 2 1 1652.83 1644.82 16.15 o -1 2 1 5038.98 5156.86 46.82 o 0 2 1 288.34 243.75 3.15 o 1 2 1 674.97 731.12 7.42 o 2 2 1 1137.50 1154.97 11.32 o 3 2 1 263.98 321.31 4.13 o 4 2 1 205.83 205.21 3.32 o 5 2 1 316.29 339.03 5.88 o 6 2 1 348.77 332.04 7.20 o 7 2 1 94.34 93.29 3.93 o 8 2 1 12.73 15.71 3.18 o -6 3 1 9.09 12.76 2.86 o -5 3 1 111.07 109.25 4.76 o -4 3 1 187.24 187.43 5.48 o -3 3 1 250.53 239.44 4.32 o -2 3 1 2476.08 2552.13 24.43 o -1 3 1 591.87 567.24 6.60 o 0 3 1 527.70 559.62 6.37 o 1 3 1 615.76 643.06 7.02 o 2 3 1 39.77 40.93 1.23 o 3 3 1 438.59 460.87 5.62 o 4 3 1 1201.51 1260.06 13.11 o 5 3 1 251.26 248.29 7.12 o 6 3 1 13.90 12.07 1.60 o 7 3 1 0.69 1.62 1.20 o 8 3 1 218.77 220.34 6.61 o -6 4 1 3.04 1.54 2.07 o -5 4 1 1.54 1.43 1.94 o -4 4 1 306.95 307.51 7.06 o -3 4 1 198.65 184.98 5.03 o -2 4 1 245.36 251.01 5.95 o -1 4 1 300.46 320.37 5.27 o 0 4 1 1.30 1.13 0.43 o 1 4 1 35.46 48.14 1.67 o 2 4 1 663.14 690.35 7.92 o 3 4 1 2256.07 2449.51 23.57 o 4 4 1 556.21 537.36 6.80 o 5 4 1 91.63 69.77 3.94 o 6 4 1 38.93 38.25 2.37 o 7 4 1 114.34 108.04 4.23 o 8 4 1 55.78 60.54 4.58 o -5 5 1 73.27 72.09 5.81 o -4 5 1 101.66 96.14 4.10 o -3 5 1 1.01 0.97 0.96 o -2 5 1 23.25 20.05 1.93 o -1 5 1 82.80 89.79 3.36 o 0 5 1 755.55 749.27 8.73 o 1 5 1 625.84 609.77 7.49 o 2 5 1 840.16 851.51 9.75 o 3 5 1 568.01 585.89 7.43 o 4 5 1 137.06 139.01 5.65 o 5 5 1 63.44 57.79 2.70 o 6 5 1 0.61 1.21 0.89 o 7 5 1 52.81 54.61 3.16 o 8 5 1 73.94 68.68 3.80 o -4 6 1 11.74 10.98 2.01 o -3 6 1 146.29 128.42 4.84 o -2 6 1 169.33 172.10 8.25 o -1 6 1 1280.77 1326.41 19.30 o 0 6 1 167.92 151.96 4.60 o 1 6 1 60.11 53.25 2.62 o 2 6 1 174.55 176.42 6.41 o 3 6 1 61.99 70.35 2.22 o 4 6 1 95.36 104.48 2.83 o 5 6 1 920.46 904.46 13.97 o 6 6 1 160.96 159.97 5.02 o 7 6 1 17.22 17.82 2.25 o 8 6 1 10.19 9.72 1.89 o -3 7 1 63.26 67.58 3.84 o -2 7 1 103.15 113.75 4.69 o -1 7 1 0.53 1.22 1.06 o 0 7 1 35.10 25.14 2.91 o 1 7 1 86.26 90.73 3.77 o 2 7 1 606.40 608.85 10.91 o 3 7 1 102.19 99.50 5.99 o 4 7 1 73.66 76.21 3.23 o 5 7 1 300.87 293.59 6.91 o 6 7 1 126.00 127.57 4.58 o 7 7 1 35.77 31.80 2.67 o -2 8 1 16.57 19.69 2.56 o -1 8 1 82.22 76.76 10.54 o 0 8 1 0.36 0.84 1.11 o 1 8 1 3.99 4.72 1.40 o 2 8 1 176.86 187.56 5.73 o 3 8 1 145.68 150.80 5.07 o 4 8 1 447.51 439.44 13.89 o 5 8 1 169.88 176.30 8.23 o 6 8 1 8.34 8.46 1.84 o 7 8 1 13.59 14.87 2.20 o -1 9 1 8.93 6.98 2.53 o 0 9 1 0.67 2.21 1.42 o 1 9 1 106.78 117.15 4.99 o 2 9 1 92.21 102.80 4.58 o 3 9 1 15.58 17.11 2.28 o 4 9 1 157.00 158.70 8.48 o 5 9 1 126.24 121.19 7.40 o 6 9 1 47.12 42.51 4.82 o 3 10 1 123.37 113.89 7.63 o -6 -9 2 2.98 4.98 2.30 o -5 -9 2 10.38 8.50 2.74 o -4 -9 2 257.79 261.52 7.40 o -3 -9 2 178.01 178.43 10.96 o -2 -9 2 8.40 14.18 2.27 o -1 -9 2 27.57 30.39 3.06 o 0 -9 2 0.27 -1.14 1.29 o -6 -8 2 42.90 45.85 4.42 o -5 -8 2 346.24 369.24 12.35 o -4 -8 2 51.16 44.73 3.00 o -3 -8 2 393.79 371.03 8.53 o -2 -8 2 67.48 74.46 3.70 o -1 -8 2 476.74 463.85 12.12 o 0 -8 2 17.98 17.00 2.32 o 1 -8 2 130.14 137.00 10.36 o 2 -8 2 225.29 218.20 12.53 o -7 -7 2 10.23 10.48 2.49 o -6 -7 2 23.69 22.80 4.00 o -5 -7 2 339.08 339.62 6.66 o -4 -7 2 39.47 40.73 2.56 o -3 -7 2 1.45 0.82 1.00 o -2 -7 2 95.02 92.60 3.77 o -1 -7 2 197.42 191.59 5.67 o 0 -7 2 157.44 149.48 5.12 o 1 -7 2 58.14 48.47 3.05 o 2 -7 2 144.57 148.88 5.45 o 3 -7 2 33.26 38.31 3.27 o -8 -6 2 116.21 109.09 7.10 o -6 -6 2 95.27 90.31 3.57 o -5 -6 2 453.20 434.22 6.70 o -4 -6 2 119.46 116.83 3.84 o -3 -6 2 364.73 331.59 6.93 o -2 -6 2 12.51 9.87 1.52 o -1 -6 2 1.07 2.81 1.04 o 0 -6 2 159.31 146.45 5.45 o 1 -6 2 710.15 693.72 12.23 o 2 -6 2 174.12 170.18 5.39 o 3 -6 2 26.31 23.38 2.46 o 4 -6 2 49.27 52.99 3.59 o -8 -5 2 52.42 58.31 5.21 o -7 -5 2 180.05 181.12 8.16 o -6 -5 2 229.43 222.42 7.75 o -5 -5 2 0.99 1.97 1.40 o -4 -5 2 663.67 653.22 8.34 o -3 -5 2 550.09 548.27 7.11 o -2 -5 2 85.56 80.95 2.92 o -1 -5 2 392.60 364.82 7.08 o 0 -5 2 41.09 36.91 4.08 o 1 -5 2 46.58 36.98 3.20 o 2 -5 2 406.60 385.84 8.07 o 3 -5 2 149.75 151.09 4.99 o 4 -5 2 31.36 31.91 3.32 o 5 -5 2 9.58 9.28 2.02 o -8 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