#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/60/2016003.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_2016003_Fobs loop_ _publ_author_name 'Ye\,silel, Okan Zafer' '\"Olmez, Halis' 'Ar\?ic\?i, Cengiz' _publ_section_title ; mer-Diaquabis(1H-imidazole-\kN^3^)[orotato(2--)]cobalt(II) ; _journal_coeditor_code SF3031 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m240 _journal_page_last m242 _journal_volume 63 _journal_year 2007 _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 99.978 _cell_angle_gamma 90.000 _cell_length_a 8.6280 _cell_length_b 13.5160 _cell_length_c 13.6950 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.8348 _[local]_cod_data_source_file sf3031Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' coo2 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.26 _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 24565.72 25413.62 56.15 o 2 0 0 97.17 84.37 2.91 o 3 0 0 7027.20 7040.54 43.48 o 4 0 0 669.66 628.64 15.32 o 5 0 0 58.18 77.14 2.77 o 6 0 0 7.81 17.17 2.39 o 7 0 0 1020.58 920.51 25.97 o 8 0 0 673.98 656.31 17.63 o 9 0 0 1537.10 1432.37 40.38 o 10 0 0 907.66 842.32 23.87 o 1 1 0 61.34 88.67 2.22 o 2 1 0 484.16 559.64 10.04 o 3 1 0 721.12 839.59 14.97 o 4 1 0 387.64 392.94 8.71 o 5 1 0 2563.29 2881.43 36.42 o 6 1 0 67.45 84.93 3.44 o 7 1 0 318.63 306.88 9.46 o 8 1 0 460.57 448.58 12.23 o 9 1 0 64.53 53.59 5.45 o 10 1 0 286.08 259.78 8.71 o 0 2 0 1345.44 1458.33 12.49 o 1 2 0 5165.46 5837.35 28.89 o 2 2 0 481.56 517.95 10.27 o 3 2 0 1999.34 2298.96 25.47 o 4 2 0 2253.19 2706.25 31.53 o 5 2 0 99.68 109.80 3.61 o 6 2 0 204.45 212.18 6.46 o 7 2 0 19.93 31.62 3.46 o 8 2 0 12.18 6.81 3.94 o 9 2 0 41.88 45.86 5.28 o 10 2 0 9.34 1.06 13.21 o 1 3 0 96.27 94.94 3.20 o 2 3 0 999.17 1065.64 15.80 o 3 3 0 2795.74 3170.63 31.46 o 4 3 0 3569.08 3835.12 38.91 o 5 3 0 2299.74 2563.79 35.94 o 6 3 0 1959.42 2250.27 37.51 o 7 3 0 919.87 930.16 27.09 o 8 3 0 103.75 111.28 5.60 o 9 3 0 700.67 724.68 21.34 o 10 3 0 63.89 64.01 6.16 o 0 4 0 5190.25 6066.71 36.70 o 1 4 0 523.08 494.96 10.80 o 2 4 0 7946.85 9007.91 51.09 o 3 4 0 69.40 53.55 2.05 o 4 4 0 2232.24 2478.69 32.47 o 5 4 0 210.81 249.32 7.22 o 6 4 0 862.17 992.23 26.05 o 7 4 0 1303.06 1298.59 32.58 o 8 4 0 79.59 100.03 5.34 o 9 4 0 936.56 1030.18 24.67 o 1 5 0 1296.97 1305.10 19.31 o 2 5 0 3069.83 3211.66 32.57 o 3 5 0 1645.39 1741.67 25.99 o 4 5 0 3297.64 3752.06 41.69 o 5 5 0 1152.65 1349.85 28.27 o 6 5 0 603.86 650.32 15.56 o 7 5 0 2352.86 2555.62 44.83 o 8 5 0 11.85 1.71 11.52 o 9 5 0 76.50 84.05 6.03 o 0 6 0 1468.64 1660.86 23.50 o 1 6 0 1400.64 1614.99 23.63 o 2 6 0 2829.36 3047.89 33.82 o 3 6 0 2096.37 2288.47 31.45 o 4 6 0 525.21 612.05 13.17 o 5 6 0 70.44 75.04 3.59 o 6 6 0 171.68 176.96 5.44 o 7 6 0 18.81 19.34 4.14 o 8 6 0 209.14 229.01 7.34 o 9 6 0 217.52 226.63 8.41 o 1 7 0 161.18 175.23 5.43 o 2 7 0 261.40 376.08 9.43 o 3 7 0 700.25 680.39 18.62 o 4 7 0 2834.07 3114.95 42.72 o 5 7 0 2585.70 2746.49 42.72 o 6 7 0 1568.34 1624.95 35.96 o 7 7 0 675.45 675.31 18.00 o 8 7 0 39.42 44.79 5.14 o 9 7 0 36.76 37.49 5.88 o 0 8 0 5962.02 6008.19 52.67 o 1 8 0 792.42 770.38 19.43 o 2 8 0 5666.43 6034.66 55.40 o 3 8 0 727.51 734.60 20.72 o 4 8 0 1037.28 1048.16 26.20 o 5 8 0 124.14 142.46 4.98 o 6 8 0 606.33 642.23 17.01 o 7 8 0 260.29 289.69 8.55 o 8 8 0 193.55 232.63 7.93 o 1 9 0 44.02 39.42 2.70 o 2 9 0 7.89 19.54 2.41 o 3 9 0 4.49 9.86 2.87 o 4 9 0 321.28 353.70 11.93 o 5 9 0 713.24 712.75 17.52 o 6 9 0 55.24 53.35 4.43 o 7 9 0 34.59 43.33 4.93 o 8 9 0 48.24 56.98 5.83 o 0 10 0 364.46 360.18 11.13 o 1 10 0 228.26 230.61 6.56 o 2 10 0 367.27 386.90 12.06 o 3 10 0 211.30 235.68 7.30 o 4 10 0 206.83 208.39 6.68 o 5 10 0 18.81 20.00 4.06 o 6 10 0 5.99 9.54 4.41 o 7 10 0 12.00 9.73 5.08 o 8 10 0 18.02 6.42 13.11 o 1 11 0 240.35 201.80 6.78 o 2 11 0 345.04 332.15 9.75 o 3 11 0 1474.75 1567.36 35.07 o 4 11 0 2348.76 2432.40 46.13 o 5 11 0 2951.23 3082.37 54.69 o 6 11 0 1218.01 1285.18 38.24 o 7 11 0 572.21 621.46 17.14 o 0 12 0 5445.66 5392.11 64.36 o 1 12 0 479.31 442.28 14.24 o 2 12 0 204.12 202.87 6.24 o 3 12 0 3.69 2.33 9.00 o 4 12 0 11.45 16.68 4.30 o 5 12 0 5.67 1.98 4.54 o 6 12 0 3.05 1.99 11.73 o 1 13 0 71.60 63.29 4.80 o 2 13 0 387.46 389.40 10.48 o 3 13 0 205.06 196.16 6.84 o 4 13 0 58.44 58.30 5.06 o 5 13 0 138.72 111.15 6.14 o 6 13 0 217.05 200.79 8.17 o 0 14 0 559.05 518.98 17.33 o 1 14 0 1756.17 1640.32 41.29 o 2 14 0 152.95 154.09 6.47 o 3 14 0 14.02 18.36 4.59 o 4 14 0 63.63 58.95 5.55 o 5 14 0 2.54 3.37 4.94 o 1 15 0 79.15 73.52 6.20 o 2 15 0 789.35 766.07 22.05 o 3 15 0 357.79 341.05 9.47 o 0 16 0 178.75 178.63 7.73 o 1 16 0 419.95 376.37 9.96 o -10 1 1 0.38 -6.35 14.20 o -9 1 1 203.43 223.36 7.35 o -8 1 1 229.07 254.77 7.49 o -7 1 1 50.49 65.42 3.72 o -6 1 1 175.21 176.17 5.77 o -5 1 1 4796.21 5529.19 50.03 o -4 1 1 4303.57 4854.05 41.64 o -3 1 1 807.72 878.78 15.18 o -2 1 1 330.65 439.14 8.95 o -1 1 1 1712.03 1749.39 13.73 o 1 1 1 10.64 14.10 0.61 o 2 1 1 315.72 299.85 7.78 o 3 1 1 1043.48 987.10 16.68 o 4 1 1 171.33 152.98 4.74 o 5 1 1 1853.08 1879.09 30.36 o 6 1 1 2994.53 2911.35 42.23 o 7 1 1 453.54 406.59 12.73 o 8 1 1 202.82 205.28 6.87 o 9 1 1 54.16 38.45 5.39 o 10 1 1 185.02 172.32 7.47 o -10 2 1 1115.99 1157.05 27.71 o -9 2 1 1138.93 1226.73 25.69 o -8 2 1 752.32 852.53 20.17 o -7 2 1 200.96 218.81 6.35 o -6 2 1 638.59 803.11 22.44 o -5 2 1 34.08 46.53 2.53 o -4 2 1 471.31 440.04 13.05 o -3 2 1 7273.19 8371.35 49.16 o -2 2 1 27777.36 36406.61 95.37 o -1 2 1 3148.42 3420.87 22.20 o 0 2 1 34538.01 41415.90 370.40 o 1 2 1 2024.01 2231.01 18.45 o 2 2 1 21.07 39.36 1.37 o 3 2 1 782.08 759.88 15.12 o 4 2 1 16.61 36.89 2.00 o 5 2 1 1008.92 1087.86 23.49 o 6 2 1 741.86 707.90 15.58 o 7 2 1 2004.49 2089.99 39.16 o 8 2 1 559.84 586.56 17.33 o 9 2 1 1388.35 1364.04 39.52 o -10 3 1 24.70 38.21 5.70 o -9 3 1 241.07 265.11 8.21 o -8 3 1 261.32 299.06 8.16 o -7 3 1 975.25 1118.06 29.17 o -6 3 1 575.86 652.43 14.56 o -5 3 1 1544.53 1700.78 29.28 o -4 3 1 299.93 292.28 7.98 o -3 3 1 1641.38 1744.30 23.15 o -2 3 1 1261.44 1260.41 17.23 o -1 3 1 5419.25 6220.21 34.56 o 0 3 1 2728.46 3125.52 49.33 o 1 3 1 6093.35 6812.79 37.13 o 2 3 1 2233.15 2527.88 25.21 o 3 3 1 235.93 294.30 7.25 o 4 3 1 1274.94 1353.13 23.52 o 5 3 1 4275.85 4882.59 50.65 o 6 3 1 1047.47 1073.74 26.64 o 7 3 1 197.35 229.28 6.83 o 8 3 1 32.96 31.71 4.39 o 9 3 1 63.84 60.55 5.86 o -9 4 1 156.63 175.98 7.58 o -8 4 1 258.78 282.59 8.39 o -7 4 1 947.44 959.15 27.43 o -6 4 1 10.75 10.63 3.00 o -5 4 1 427.35 550.98 12.44 o -4 4 1 169.60 181.60 5.55 o -3 4 1 2710.39 3061.71 32.53 o -2 4 1 1398.95 1685.54 21.62 o -1 4 1 34.27 59.15 1.70 o 0 4 1 127.87 155.18 3.10 o 1 4 1 794.15 873.48 14.58 o 2 4 1 1491.41 1709.85 22.23 o 3 4 1 181.04 190.87 6.35 o 4 4 1 147.67 188.33 5.85 o 5 4 1 156.51 178.45 4.61 o 6 4 1 128.88 136.87 4.56 o 7 4 1 82.27 90.11 5.05 o 8 4 1 77.34 77.31 5.18 o 9 4 1 41.63 46.92 5.52 o -9 5 1 241.53 223.31 8.22 o -8 5 1 23.11 23.21 4.59 o -7 5 1 142.49 195.18 6.09 o -6 5 1 4684.06 5350.38 60.27 o -5 5 1 3226.46 3495.35 44.53 o -4 5 1 1645.29 1702.72 28.07 o -3 5 1 195.83 181.62 5.25 o -2 5 1 1471.36 1742.70 23.85 o -1 5 1 338.83 364.51 10.46 o 0 5 1 142.12 161.09 4.84 o 1 5 1 8.40 6.75 1.12 o 2 5 1 1327.79 1293.10 21.10 o 3 5 1 447.96 372.20 8.99 o 4 5 1 3432.72 3596.55 42.01 o 5 5 1 2898.67 3198.07 43.57 o 6 5 1 2374.04 2578.21 43.36 o 7 5 1 902.09 974.45 20.55 o 8 5 1 95.64 100.90 5.72 o 9 5 1 98.77 113.25 6.70 o -9 6 1 1223.83 1260.99 28.31 o -8 6 1 933.36 992.07 23.61 o -7 6 1 164.71 182.34 6.10 o -6 6 1 98.32 103.02 4.60 o -5 6 1 0.30 -5.69 7.02 o -4 6 1 142.76 168.98 5.23 o -3 6 1 41.98 117.91 4.06 o -2 6 1 3017.86 3038.76 33.68 o -1 6 1 14585.99 15628.93 76.21 o 0 6 1 8021.51 8476.79 71.52 o 1 6 1 3633.85 3619.36 35.93 o 2 6 1 7347.71 8401.15 57.52 o 3 6 1 2.57 4.45 1.82 o 4 6 1 1044.80 1168.29 25.47 o 5 6 1 1531.33 1588.00 32.30 o 6 6 1 219.49 222.83 6.74 o 7 6 1 181.80 211.20 6.56 o 8 6 1 151.35 149.71 6.50 o 9 6 1 1182.56 1206.35 28.49 o -9 7 1 503.77 512.87 14.25 o -8 7 1 24.90 29.69 4.99 o -7 7 1 18.35 26.53 4.03 o -6 7 1 634.57 648.49 16.40 o -5 7 1 749.32 773.60 22.88 o -4 7 1 633.19 745.28 21.57 o -3 7 1 134.30 123.44 3.71 o -2 7 1 110.80 105.43 3.02 o -1 7 1 1702.23 2046.71 28.57 o 0 7 1 869.90 869.43 17.17 o 1 7 1 867.69 1007.45 20.48 o 2 7 1 4567.62 5203.71 48.07 o 3 7 1 98.99 115.64 3.53 o 4 7 1 733.76 743.06 21.49 o 5 7 1 1115.62 1184.42 29.27 o 6 7 1 45.33 58.23 4.26 o 7 7 1 83.23 81.45 5.23 o 8 7 1 357.28 380.66 11.26 o 9 7 1 17.02 6.57 6.01 o -8 8 1 7.88 11.00 4.89 o -7 8 1 1.79 5.10 4.09 o -6 8 1 14.86 15.79 3.89 o -5 8 1 7.44 15.79 3.07 o -4 8 1 82.84 111.04 4.28 o -3 8 1 44.39 42.70 2.87 o -2 8 1 598.45 576.64 12.50 o -1 8 1 642.10 607.26 17.47 o 0 8 1 2575.08 2736.89 25.13 o 1 8 1 268.00 281.48 8.84 o 2 8 1 0.62 6.24 1.91 o 3 8 1 13.61 19.17 2.38 o 4 8 1 660.76 668.34 15.18 o 5 8 1 10.65 12.17 3.30 o 6 8 1 167.97 176.20 6.11 o 7 8 1 5.16 -2.60 11.54 o 8 8 1 4.01 4.90 4.72 o -8 9 1 419.28 445.70 12.76 o -7 9 1 1459.25 1494.61 40.41 o -6 9 1 1114.46 1169.73 32.62 o -5 9 1 1217.24 1210.14 30.86 o -4 9 1 1036.93 1092.22 28.26 o -3 9 1 2087.50 2287.48 38.03 o -2 9 1 517.87 473.48 12.37 o -1 9 1 324.80 296.01 9.53 o 0 9 1 24.65 27.48 1.72 o 1 9 1 1229.29 1297.15 26.93 o 2 9 1 2147.01 2184.71 36.14 o 3 9 1 3513.22 3778.54 49.25 o 4 9 1 2739.29 2811.82 44.32 o 5 9 1 1903.03 1901.27 38.77 o 6 9 1 499.81 476.70 12.81 o 7 9 1 100.45 114.80 6.25 o 8 9 1 123.13 137.63 7.15 o -8 10 1 730.75 771.28 22.91 o -7 10 1 165.30 184.20 7.42 o -6 10 1 97.02 87.09 5.61 o -5 10 1 172.20 175.33 6.18 o -4 10 1 1214.06 1239.33 31.21 o -3 10 1 1319.98 1281.15 29.96 o -2 10 1 1275.49 1285.97 29.67 o -1 10 1 221.05 262.90 7.91 o 0 10 1 951.76 956.67 17.70 o 1 10 1 1918.55 1947.94 35.50 o 2 10 1 1599.87 1561.79 32.77 o 3 10 1 1036.48 1005.51 26.90 o 4 10 1 0.46 -2.08 8.40 o 5 10 1 847.87 861.40 20.05 o 6 10 1 339.05 341.08 10.33 o 7 10 1 294.98 313.03 9.55 o -7 11 1 99.91 106.66 6.80 o -6 11 1 6.06 3.68 10.74 o -5 11 1 1439.15 1474.33 37.66 o -4 11 1 115.28 111.30 5.60 o -3 11 1 383.29 326.20 10.12 o -2 11 1 27.38 20.74 3.40 o -1 11 1 882.12 834.67 24.26 o 0 11 1 11.39 8.76 4.20 o 1 11 1 4.29 3.09 3.06 o 2 11 1 893.11 829.06 18.08 o 3 11 1 119.40 122.44 5.15 o 4 11 1 4.24 3.40 4.08 o 5 11 1 145.10 137.99 6.41 o 6 11 1 22.90 17.72 5.11 o 7 11 1 0.66 2.12 12.28 o -6 12 1 32.43 32.16 5.06 o -5 12 1 412.20 406.58 11.35 o -4 12 1 288.44 279.49 7.58 o -3 12 1 22.19 25.49 3.90 o -2 12 1 97.66 100.35 5.07 o -1 12 1 396.17 381.52 10.68 o 0 12 1 721.39 744.62 27.44 o 1 12 1 1984.39 2013.02 40.42 o 2 12 1 783.89 822.29 19.22 o 3 12 1 86.75 82.59 4.84 o 4 12 1 185.71 170.65 6.48 o 5 12 1 21.24 23.12 4.71 o 6 12 1 0.56 2.01 11.36 o -6 13 1 369.44 365.62 10.96 o -5 13 1 519.38 501.55 14.84 o -4 13 1 1262.25 1240.53 36.47 o -3 13 1 710.41 677.79 18.94 o -2 13 1 307.41 306.78 9.48 o -1 13 1 533.79 502.22 16.24 o 0 13 1 746.64 730.68 13.26 o 1 13 1 118.50 120.63 5.50 o 2 13 1 244.97 234.67 7.63 o 3 13 1 1131.06 1150.35 34.07 o 4 13 1 961.67 917.03 22.64 o 5 13 1 610.34 558.33 15.93 o -5 14 1 3.39 1.06 12.48 o -4 14 1 16.42 16.05 4.92 o -3 14 1 205.87 192.54 7.57 o -2 14 1 1777.89 1668.52 41.69 o -1 14 1 1714.33 1533.74 40.52 o 0 14 1 847.32 792.01 15.92 o 1 14 1 625.13 567.99 17.97 o 2 14 1 71.89 84.22 5.71 o 3 14 1 1.13 2.95 9.78 o 4 14 1 7.45 13.07 4.88 o -3 15 1 22.83 29.15 5.34 o -2 15 1 2.13 14.89 4.62 o -1 15 1 25.87 26.26 5.07 o 0 15 1 70.81 58.60 3.84 o 1 15 1 86.86 79.93 5.90 o 2 15 1 83.55 73.93 5.89 o 3 15 1 35.41 38.99 5.68 o -1 16 1 673.91 562.12 16.81 o 0 16 1 388.42 377.64 8.54 o 1 16 1 157.85 157.92 7.24 o -10 0 2 1910.65 1652.31 46.63 o -9 0 2 1496.57 1378.45 38.09 o -8 0 2 62.87 67.84 4.60 o -7 0 2 66.96 81.48 4.17 o -6 0 2 1575.24 1542.66 30.05 o -5 0 2 493.87 453.63 10.35 o -4 0 2 11319.20 9456.97 59.09 o -3 0 2 19405.72 15561.26 68.02 o -2 0 2 33220.66 26657.95 80.33 o -1 0 2 1662.41 1411.68 13.28 o 0 0 2 8248.56 7284.18 84.10 o 1 0 2 39321.89 40234.31 359.31 o 2 0 2 1858.06 1750.41 19.57 o 3 0 2 128.26 123.63 3.75 o 4 0 2 959.15 831.78 18.16 o 5 0 2 881.38 826.82 20.44 o 6 0 2 3048.53 2770.72 42.20 o 7 0 2 759.63 667.77 16.43 o 8 0 2 730.11 673.56 17.89 o 9 0 2 1086.42 952.17 24.66 o -10 1 2 155.75 153.51 7.86 o -9 1 2 2.38 3.56 11.25 o -8 1 2 496.93 545.64 16.50 o -7 1 2 238.94 239.44 7.19 o -6 1 2 19.72 7.64 2.52 o -5 1 2 58.35 46.45 2.43 o -4 1 2 4178.67 4464.10 40.20 o -3 1 2 1632.04 1470.86 19.94 o -2 1 2 19.16 13.98 0.97 o -1 1 2 1907.91 1742.56 15.45 o 0 1 2 3547.97 3394.59 156.28 o 1 1 2 6642.27 6376.99 32.62 o 2 1 2 7056.40 7572.62 42.22 o 3 1 2 472.74 422.42 11.57 o 4 1 2 2088.21 2024.11 28.25 o 5 1 2 3055.95 3095.26 39.43 o 6 1 2 1327.98 1262.51 29.12 o 7 1 2 311.70 282.90 8.24 o 8 1 2 0.47 4.41 3.65 o 9 1 2 51.42 46.39 5.43 o -10 2 2 2.89 4.07 5.26 o -9 2 2 0.15 -10.78 11.22 o -8 2 2 138.46 146.83 5.95 o -7 2 2 22.18 33.49 3.44 o -6 2 2 8.30 16.77 2.49 o -5 2 2 143.43 158.74 4.99 o -4 2 2 448.13 537.76 14.42 o -3 2 2 933.82 864.24 16.06 o -2 2 2 2516.45 2479.98 23.15 o -1 2 2 1402.42 1348.83 14.89 o 0 2 2 6369.07 6665.24 272.53 o 1 2 2 6276.24 6687.25 35.83 o 2 2 2 1276.46 1370.29 18.31 o 3 2 2 581.34 541.97 13.44 o 4 2 2 705.69 776.08 18.08 o 5 2 2 566.66 616.31 13.04 o 6 2 2 0.75 0.34 2.69 o 7 2 2 100.93 92.59 4.78 o 8 2 2 40.81 53.61 4.64 o 9 2 2 21.89 18.24 4.94 o -10 3 2 3.62 -3.15 13.72 o -9 3 2 100.62 107.02 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