#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226337.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_2226337_Fobs loop_ _publ_author_name 'Ay, Ahmet Nedim' 'K\"ose, Dursun Ali' 'Tercan, Bar\?i\,s' 'Y\"uksel, Fatma' 'H\"okelek, Tuncer' _publ_section_title ; Tetraaquabis(orotato-\kO)cobalt(II) dihydrate ; _journal_coeditor_code XU2754 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m612 _journal_page_last m613 _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 92.224 _cell_angle_gamma 90.000 _cell_length_a 9.8715 _cell_length_b 13.1514 _cell_length_c 6.7281 _exptl_crystal_F_000 490.00 _reflns_d_resolution_high 0.7658 _[local]_cod_data_source_file xu2754Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' anadak2 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 102.27 _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 51.96 54.35 1.40 o 2 0 0 2652.86 3398.70 109.11 o 3 0 0 9233.25 10750.23 285.13 o 4 0 0 127.65 104.10 4.43 o 5 0 0 353.05 545.14 23.03 o 6 0 0 2790.36 3558.60 94.59 o 7 0 0 1293.69 1691.93 45.48 o 8 0 0 617.85 739.04 20.55 o 9 0 0 49.48 142.78 4.93 o 10 0 0 300.46 422.25 12.53 o 11 0 0 5.43 56.83 5.02 o 12 0 0 89.72 123.64 6.39 o 1 1 0 637.05 696.92 12.08 o 2 1 0 278.26 290.65 5.61 o 3 1 0 26.05 41.22 1.26 o 4 1 0 392.68 405.95 7.96 o 5 1 0 1858.46 2657.10 49.93 o 6 1 0 1095.04 1510.83 28.69 o 7 1 0 0.09 9.86 1.30 o 8 1 0 1.73 8.34 0.87 o 9 1 0 104.61 124.07 3.13 o 10 1 0 65.55 76.04 2.32 o 11 1 0 53.47 69.90 2.33 o 12 1 0 2.08 1.03 1.18 o 0 2 0 259.64 404.50 15.66 o 1 2 0 8651.48 10603.16 284.46 o 2 2 0 8.43 14.28 0.62 o 3 2 0 44.43 56.33 1.34 o 4 2 0 96.50 76.99 1.78 o 5 2 0 498.81 582.52 11.35 o 6 2 0 2528.44 3033.47 57.07 o 7 2 0 1440.74 1824.64 34.67 o 8 2 0 1666.74 2059.74 39.16 o 9 2 0 1041.10 1168.94 22.66 o 10 2 0 60.29 88.67 2.58 o 11 2 0 352.84 381.91 8.24 o 12 2 0 181.95 215.55 5.26 o 1 3 0 853.60 1198.50 38.66 o 2 3 0 1023.58 1364.32 23.61 o 3 3 0 35.65 62.26 1.64 o 4 3 0 1032.02 1400.00 24.33 o 5 3 0 191.78 249.69 4.70 o 6 3 0 16.91 32.83 1.10 o 7 3 0 156.29 177.81 3.96 o 8 3 0 113.67 143.05 3.48 o 9 3 0 314.59 385.74 8.07 o 10 3 0 265.30 319.37 6.95 o 11 3 0 10.70 17.74 1.31 o 12 3 0 90.62 133.15 3.70 o 0 4 0 1095.40 1257.14 47.99 o 1 4 0 1353.32 1879.48 40.97 o 2 4 0 108.14 186.96 3.38 o 3 4 0 2741.37 3441.24 64.71 o 4 4 0 2146.38 2668.50 45.99 o 5 4 0 167.19 197.32 3.83 o 6 4 0 661.27 837.69 14.89 o 7 4 0 3830.47 4671.78 80.52 o 8 4 0 117.00 136.77 3.04 o 9 4 0 1366.86 1655.89 31.80 o 10 4 0 859.00 1021.36 20.10 o 11 4 0 90.67 101.13 2.97 o 12 4 0 74.34 84.90 2.78 o 1 5 0 1.50 2.74 0.50 o 2 5 0 364.30 454.67 8.80 o 3 5 0 344.46 416.98 7.33 o 4 5 0 74.74 104.12 2.37 o 5 5 0 213.39 275.00 5.65 o 6 5 0 4.35 13.76 0.89 o 7 5 0 119.55 142.68 3.06 o 8 5 0 12.75 19.86 1.01 o 9 5 0 1.26 2.69 0.75 o 10 5 0 59.79 64.59 2.16 o 11 5 0 201.81 246.45 5.76 o 12 5 0 0.28 0.41 0.97 o 0 6 0 1984.02 2652.95 70.53 o 1 6 0 2474.79 3068.75 66.78 o 2 6 0 6123.65 7965.15 149.27 o 3 6 0 1419.99 1861.97 31.51 o 4 6 0 1778.55 2137.48 36.15 o 5 6 0 1166.81 1413.41 28.62 o 6 6 0 11.85 18.21 1.34 o 7 6 0 240.73 324.76 6.78 o 8 6 0 409.23 478.51 9.77 o 9 6 0 105.78 131.18 3.34 o 10 6 0 616.81 737.21 16.34 o 11 6 0 178.83 229.29 5.72 o 12 6 0 11.54 17.90 2.29 o 1 7 0 1839.44 2580.08 56.31 o 2 7 0 280.51 381.64 8.82 o 3 7 0 49.37 52.98 1.35 o 4 7 0 101.55 131.92 2.67 o 5 7 0 1131.27 1397.58 23.92 o 6 7 0 1115.99 1351.83 25.92 o 7 7 0 288.78 382.60 8.53 o 8 7 0 104.18 133.17 3.31 o 9 7 0 17.92 22.81 1.65 o 10 7 0 138.20 182.64 6.84 o 11 7 0 12.57 16.76 1.79 o 0 8 0 68.26 68.95 2.35 o 1 8 0 1211.60 1459.27 41.76 o 2 8 0 1221.88 1475.91 32.59 o 3 8 0 874.11 1073.81 23.93 o 4 8 0 448.73 591.58 13.58 o 5 8 0 350.27 406.43 8.42 o 6 8 0 1185.58 1394.46 27.04 o 7 8 0 3.07 4.78 0.84 o 8 8 0 291.71 353.45 8.92 o 9 8 0 640.59 732.48 24.86 o 10 8 0 300.73 351.13 12.03 o 11 8 0 50.56 61.59 8.25 o 1 9 0 428.66 567.64 12.98 o 2 9 0 1301.09 1569.86 34.67 o 3 9 0 649.01 811.51 18.35 o 4 9 0 324.74 392.46 9.36 o 5 9 0 165.30 225.76 7.10 o 6 9 0 57.18 71.84 2.54 o 7 9 0 14.33 16.12 1.18 o 8 9 0 43.77 46.90 2.27 o 9 9 0 22.48 26.78 1.61 o 10 9 0 73.82 98.50 3.17 o 0 10 0 1356.62 1676.52 64.95 o 1 10 0 277.26 323.18 15.01 o 2 10 0 1378.38 1714.46 37.90 o 3 10 0 225.21 324.02 7.91 o 4 10 0 511.88 636.66 14.74 o 5 10 0 733.50 866.13 26.46 o 6 10 0 521.24 724.92 16.82 o 7 10 0 440.85 482.29 15.88 o 8 10 0 280.10 329.74 9.21 o 9 10 0 160.51 179.97 4.69 o 10 10 0 151.37 161.13 4.44 o 1 11 0 1138.32 1459.33 40.32 o 2 11 0 151.93 157.50 5.74 o 3 11 0 5.90 8.14 1.38 o 4 11 0 9.69 21.18 1.40 o 5 11 0 12.86 16.91 1.37 o 6 11 0 367.51 419.13 18.32 o 7 11 0 1.49 0.39 0.96 o 8 11 0 75.72 101.23 6.22 o 9 11 0 2.17 4.47 1.30 o 0 12 0 4.09 19.85 2.66 o 1 12 0 866.40 1109.20 31.19 o 2 12 0 198.13 236.41 15.81 o 3 12 0 409.20 507.59 17.50 o 4 12 0 3.69 17.86 3.84 o 5 12 0 1138.59 1411.08 39.48 o 6 12 0 593.31 704.07 20.75 o 7 12 0 167.72 207.96 7.79 o 8 12 0 208.02 232.57 11.53 o 9 12 0 434.32 530.97 15.74 o 1 13 0 95.78 118.95 4.88 o 2 13 0 48.74 59.40 3.25 o 3 13 0 202.43 236.53 8.12 o 4 13 0 1.32 4.84 1.56 o 5 13 0 5.85 10.53 1.89 o 6 13 0 29.09 24.59 2.44 o 7 13 0 23.86 34.93 2.85 o 8 13 0 5.13 9.07 2.01 o 0 14 0 207.98 270.48 12.91 o 1 14 0 301.94 358.49 11.48 o 2 14 0 396.40 461.18 14.32 o 3 14 0 153.93 198.17 7.29 o 4 14 0 227.18 249.80 8.71 o 5 14 0 442.81 573.65 21.72 o 6 14 0 48.33 54.33 3.48 o 7 14 0 100.97 104.41 5.03 o 1 15 0 14.47 17.14 2.19 o 2 15 0 3.62 6.94 1.74 o 3 15 0 3.51 5.22 1.70 o 4 15 0 42.73 50.06 3.35 o 5 15 0 194.71 265.85 9.42 o 6 15 0 2.79 6.30 3.18 o 0 16 0 174.90 253.29 12.90 o 1 16 0 130.58 156.18 6.45 o 2 16 0 647.00 816.27 24.15 o 3 16 0 63.25 72.25 4.15 o 4 16 0 754.31 969.96 28.44 o 1 17 0 3.75 9.07 2.25 o -12 1 1 423.43 390.32 8.45 o -11 1 1 377.86 337.04 10.70 o -10 1 1 752.68 626.16 12.59 o -9 1 1 287.19 295.45 6.28 o -8 1 1 275.35 364.73 11.10 o -7 1 1 466.04 919.44 34.80 o -6 1 1 1565.33 1610.87 30.53 o -4 1 1 343.53 369.01 10.01 o -3 1 1 2780.15 2621.83 49.23 o -2 1 1 762.04 705.07 12.03 o -1 1 1 1757.33 1610.34 24.91 o 0 1 1 7769.81 7104.37 102.98 o 1 1 1 4379.19 4060.08 69.90 o 2 1 1 523.59 535.20 10.30 o 3 1 1 216.09 183.72 7.33 o 4 1 1 2973.55 2733.88 51.41 o 5 1 1 1505.85 1328.58 25.31 o 6 1 1 964.04 1109.08 22.63 o 7 1 1 2544.77 2386.78 45.24 o 8 1 1 773.76 715.97 14.20 o 9 1 1 103.60 142.17 3.87 o 11 1 1 83.06 139.20 5.48 o 12 1 1 109.86 183.93 7.21 o -12 2 1 7.90 12.85 1.37 o -11 2 1 0.25 2.02 0.86 o -10 2 1 17.48 28.45 2.51 o -8 2 1 536.04 483.01 9.69 o -7 2 1 196.26 307.62 17.01 o -6 2 1 224.65 314.26 10.60 o -5 2 1 1069.65 1145.93 21.79 o -4 2 1 835.16 887.84 45.11 o -3 2 1 4271.85 4273.96 80.48 o -2 2 1 812.18 680.31 11.57 o -1 2 1 58.97 52.31 1.06 o 0 2 1 366.86 386.25 6.04 o 1 2 1 1.25 -0.25 0.25 o 2 2 1 396.39 367.42 6.59 o 3 2 1 16.66 36.14 1.46 o 4 2 1 1539.46 1676.34 34.18 o 6 2 1 781.15 819.59 15.93 o 7 2 1 788.42 681.94 13.45 o 8 2 1 201.44 267.88 5.99 o 9 2 1 316.02 259.79 5.83 o 10 2 1 45.30 36.96 1.65 o 11 2 1 13.95 16.08 1.33 o 12 2 1 6.44 6.79 1.34 o -12 3 1 100.05 126.97 3.95 o -11 3 1 119.74 139.79 3.61 o -10 3 1 284.42 352.29 7.49 o -9 3 1 1548.98 1378.77 26.52 o -7 3 1 1724.78 1648.25 31.34 o -6 3 1 1247.52 1248.35 23.80 o -5 3 1 882.78 966.62 19.84 o -4 3 1 1375.26 1615.48 57.13 o -3 3 1 9806.14 9565.88 179.85 o -2 3 1 10460.14 9970.64 156.42 o -1 3 1 1028.18 1010.75 17.07 o 0 3 1 4864.50 4560.18 85.83 o 1 3 1 4176.51 3927.36 66.08 o 2 3 1 148.31 174.39 3.31 o 3 3 1 190.51 165.82 26.14 o 4 3 1 3292.24 3341.30 57.61 o 5 3 1 1184.05 1254.25 21.98 o 6 3 1 686.89 815.08 14.55 o 7 3 1 610.58 864.79 44.07 o 8 3 1 1700.64 1509.16 29.02 o 10 3 1 347.57 381.19 7.58 o 11 3 1 234.58 244.48 5.78 o 12 3 1 150.98 149.94 4.13 o -12 4 1 23.03 28.32 2.51 o -11 4 1 27.28 28.14 1.49 o -10 4 1 213.55 207.13 4.79 o -9 4 1 0.45 11.36 1.60 o -8 4 1 1054.06 921.24 17.91 o -7 4 1 0.66 5.53 1.16 o -6 4 1 21.66 34.10 2.83 o -5 4 1 367.49 349.06 6.38 o -4 4 1 0.40 -0.22 0.40 o -3 4 1 2221.36 2271.87 42.91 o -2 4 1 6157.62 6225.91 116.82 o -1 4 1 1491.32 1530.79 25.73 o 0 4 1 96.26 65.22 1.48 o 1 4 1 200.12 244.20 6.86 o 2 4 1 0.45 1.19 0.33 o 3 4 1 7601.65 7854.63 169.22 o 4 4 1 9.44 12.45 0.61 o 5 4 1 170.28 213.96 4.20 o 6 4 1 157.70 148.81 3.16 o 7 4 1 58.78 61.46 1.73 o 9 4 1 50.51 42.24 1.59 o 11 4 1 17.78 22.90 1.68 o 12 4 1 1.26 7.54 1.23 o -12 5 1 150.18 187.00 5.31 o -11 5 1 389.70 381.96 15.97 o -10 5 1 480.17 510.46 10.48 o -9 5 1 601.01 802.03 15.81 o -8 5 1 2968.26 2639.84 49.98 o -6 5 1 803.80 872.88 44.89 o -5 5 1 888.03 838.07 31.37 o -4 5 1 504.71 451.67 10.46 o -3 5 1 4040.39 3921.01 68.00 o -2 5 1 1737.64 1618.01 30.53 o -1 5 1 1366.34 1269.64 21.41 o 0 5 1 87.54 60.12 2.54 o 1 5 1 175.45 214.03 5.11 o 2 5 1 131.65 166.60 3.84 o 3 5 1 1554.12 1469.09 32.39 o 4 5 1 1570.08 1503.38 28.57 o 5 5 1 773.90 844.64 17.40 o 6 5 1 1269.96 1304.16 22.91 o 7 5 1 2353.41 2013.78 35.16 o 9 5 1 1433.36 1381.01 24.63 o 10 5 1 438.57 466.16 12.39 o 11 5 1 208.57 272.41 7.53 o 12 5 1 277.49 276.60 6.60 o -12 6 1 0.31 4.94 1.21 o -11 6 1 22.10 22.67 1.52 o -10 6 1 70.89 65.67 2.14 o -9 6 1 10.06 10.47 1.24 o -8 6 1 102.84 85.46 2.33 o -7 6 1 414.65 437.28 8.92 o -6 6 1 1002.66 919.64 17.76 o -5 6 1 0.72 7.80 1.65 o -4 6 1 221.97 270.19 10.35 o -3 6 1 77.65 114.53 10.51 o -2 6 1 382.03 397.70 9.13 o -1 6 1 1386.69 1550.46 29.34 o 0 6 1 583.96 519.82 11.78 o 1 6 1 1349.74 1525.61 33.51 o 2 6 1 928.30 1043.21 23.45 o 3 6 1 424.35 421.19 7.50 o 4 6 1 172.52 259.20 12.67 o 5 6 1 86.83 70.20 2.42 o 6 6 1 254.58 435.62 23.03 o 7 6 1 537.80 534.94 9.92 o 8 6 1 5.61 11.24 1.73 o 9 6 1 2.93 4.18 0.89 o 10 6 1 1.31 11.78 1.58 o 11 6 1 7.43 6.82 1.44 o -11 7 1 241.61 255.90 8.59 o -10 7 1 360.65 347.92 8.55 o -9 7 1 594.63 520.86 10.64 o -8 7 1 160.31 198.31 4.50 o -7 7 1 159.53 169.12 3.85 o -5 7 1 495.49 573.49 18.21 o -4 7 1 154.34 227.09 10.24 o -3 7 1 969.23 844.75 23.27 o -2 7 1 5975.81 5819.23 109.06 o -1 7 1 497.85 415.92 8.20 o 0 7 1 1889.69 1730.40 37.98 o 1 7 1 2419.50 2256.58 49.34 o 2 7 1 540.76 496.84 11.40 o 3 7 1 3049.19 3019.01 56.78 o 4 7 1 2092.03 1918.39 32.64 o 5 7 1 782.96 783.08 15.31 o 6 7 1 1510.75 1343.38 25.86 o 8 7 1 363.73 361.00 9.14 o 10 7 1 74.39 99.55 6.85 o 11 7 1 201.47 228.45 7.50 o -11 8 1 144.38 172.69 6.40 o -10 8 1 243.46 254.65 16.49 o -9 8 1 216.37 215.03 5.94 o -8 8 1 182.15 285.50 12.15 o -7 8 1 597.37 562.22 11.43 o -6 8 1 136.86 118.68 2.84 o -5 8 1 12.74 14.25 0.75 o -4 8 1 190.81 187.13 3.99 o -3 8 1 197.85 231.74 7.14 o -2 8 1 0.58 8.66 1.02 o -1 8 1 108.82 128.40 4.90 o 0 8 1 248.24 205.03 5.39 o 1 8 1 138.44 132.62 3.56 o 2 8 1 486.99 520.79 12.01 o 3 8 1 76.59 95.43 3.64 o 4 8 1 23.00 29.91 4.99 o 5 8 1 3.19 9.26 0.91 o 8 8 1 584.61 551.23 13.35 o 9 8 1 55.40 84.80 4.27 o 10 8 1 74.80 122.90 4.31 o 11 8 1 109.53 132.88 4.70 o -10 9 1 151.48 214.94 7.45 o -9 9 1 222.36 239.43 6.53 o -8 9 1 420.74 378.84 8.16 o -7 9 1 182.43 230.09 15.23 o -6 9 1 281.11 412.42 14.82 o -5 9 1 895.92 860.83 19.49 o -4 9 1 780.19 782.70 17.72 o -3 9 1 280.15 335.17 39.76 o -2 9 1 905.64 952.22 46.21 o -1 9 1 1797.66 1736.49 29.30 o 0 9 1 1043.42 986.83 26.11 o 1 9 1 336.03 359.18 16.14 o 2 9 1 1872.17 1756.43 38.80 o 3 9 1 1205.81 1155.14 25.86 o 4 9 1 268.84 351.26 12.23 o 5 9 1 439.85 515.98 36.59 o 6 9 1 656.79 619.37 12.69 o 7 9 1 340.74 361.08 7.94 o 8 9 1 89.16 142.66 4.68 o 9 9 1 172.50 199.71 5.92 o 10 9 1 365.41 367.05 13.31 o -10 10 1 100.50 96.08 4.59 o -9 10 1 5.03 8.92 1.87 o -8 10 1 149.55 193.69 11.61 o -7 10 1 63.87 53.56 2.41 o -6 10 1 87.39 74.45 2.56 o -5 10 1 3.43 8.45 1.15 o -4 10 1 48.68 65.47 6.09 o -3 10 1 2.05 6.28 1.18 o -1 10 1 650.30 612.42 17.57 o 0 10 1 379.75 396.33 11.83 o 1 10 1 380.76 402.89 22.65 o 2 10 1 349.20 336.90 8.22 o 3 10 1 19.78 22.84 1.40 o 4 10 1 134.56 119.26 3.59 o 5 10 1 0.78 0.82 0.82 o 6 10 1 29.36 41.79 3.03 o 7 10 1 4.86 8.00 1.63 o 8 10 1 311.53 302.61 7.02 o 9 10 1 1.61 0.15 0.96 o 10 10 1 77.63 80.59 2.96 o -9 11 1 163.31 216.00 7.53 o -8 11 1 318.64 355.05 11.06 o -7 11 1 653.50 637.32 26.99 o -6 11 1 1084.13 965.01 22.28 o -5 11 1 481.26 548.47 15.66 o -4 11 1 1724.09 1437.79 39.85 o -3 11 1 6.88 15.28 4.23 o -2 11 1 54.37 58.92 4.33 o -1 11 1 2011.61 1866.41 51.09 o 0 11 1 13.40 17.43 1.74 o 2 11 1 1737.07 1619.13 44.63 o 3 11 1 4.45 8.98 1.08 o 5 11 1 692.08 657.22 15.46 o 6 11 1 80.14 146.89 8.33 o 7 11 1 643.76 674.91 16.08 o 8 11 1 410.30 405.80 10.35 o 9 11 1 486.03 460.69 10.18 o -9 12 1 1.44 4.84 1.62 o -8 12 1 19.41 26.91 3.98 o -7 12 1 0.01 5.26 1.55 o -6 12 1 107.62 105.59 4.61 o -5 12 1 0.31 1.95 1.29 o -4 12 1 79.61 81.01 6.42 o -3 12 1 173.89 171.68 8.97 o -2 12 1 182.33 162.00 5.91 o -1 12 1 161.04 188.01 6.53 o 0 12 1 302.59 337.11 26.90 o 1 12 1 1121.60 1003.03 28.34 o 2 12 1 3.46 6.44 1.98 o 3 12 1 158.18 144.37 6.10 o 4 12 1 73.10 61.75 3.95 o 5 12 1 3.76 7.12 1.63 o 6 12 1 12.41 19.34 3.16 o 7 12 1 31.64 26.74 3.29 o 8 12 1 4.77 8.99 1.44 o 9 12 1 6.24 7.95 2.16 o -7 13 1 356.43 378.22 17.99 o -6 13 1 244.10 239.43 10.45 o -5 13 1 665.38 609.20 18.23 o -4 13 1 190.93 196.29 8.75 o -3 13 1 163.92 203.34 7.25 o -2 13 1 235.96 330.19 23.69 o -1 13 1 343.05 421.21 73.24 o 0 13 1 771.44 822.92 23.72 o 1 13 1 1024.66 955.98 27.31 o 2 13 1 877.88 794.32 28.91 o 3 13 1 401.58 405.01 18.83 o 4 13 1 179.64 183.72 6.86 o 5 13 1 63.50 112.90 7.21 o 6 13 1 203.37 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