#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:34:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181255 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/33/2233308.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_2233308_Fobs loop_ _publ_author_name 'Wang, Yan' 'Zhao, Jing' _publ_section_title ; Diaquabis(5-methyl-1,2-oxazole-3-carboxylato-\k^2^N,O^3^)cobalt(II) dihydrate ; _journal_coeditor_code VM2142 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m69 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.707 _cell_angle_gamma 90.000 _cell_length_a 5.2605 _cell_length_b 18.5284 _cell_length_c 8.0773 _exptl_crystal_F_000 394.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file vm2142Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wy in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.92 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 1511.74 1632.57 56.51 o 4 0 0 334.43 306.98 17.06 o 6 0 0 130.86 138.40 12.09 o 1 1 0 1491.59 1476.23 30.85 o 2 1 0 2061.92 2162.61 45.47 o 3 1 0 262.30 240.39 8.24 o 4 1 0 584.26 577.95 13.32 o 5 1 0 1010.50 1002.35 31.60 o 6 1 0 20.20 21.70 2.90 o 0 2 0 3984.96 3459.08 97.44 o 1 2 0 256.98 240.11 5.92 o 2 2 0 1905.16 1927.55 40.66 o 3 2 0 647.28 684.90 13.63 o 4 2 0 656.29 629.34 14.41 o 5 2 0 31.89 28.48 2.79 o 6 2 0 29.02 31.82 4.19 o 1 3 0 2117.74 2125.19 39.68 o 2 3 0 25.52 23.16 1.46 o 3 3 0 544.32 541.24 10.93 o 4 3 0 159.57 157.99 4.27 o 5 3 0 159.55 147.80 5.75 o 6 3 0 20.86 31.64 5.32 o 0 4 0 1797.51 1708.53 69.11 o 1 4 0 751.56 731.11 14.08 o 2 4 0 2033.30 1960.06 41.33 o 3 4 0 390.69 412.55 9.16 o 4 4 0 402.83 404.20 8.78 o 5 4 0 46.57 51.79 3.47 o 1 5 0 2438.10 2375.25 44.23 o 2 5 0 10.97 14.46 1.19 o 3 5 0 764.26 796.51 15.76 o 4 5 0 292.15 287.46 6.59 o 5 5 0 119.51 122.42 4.41 o 0 6 0 201.05 201.88 6.92 o 1 6 0 3159.42 3009.02 55.90 o 2 6 0 1606.17 1641.97 31.08 o 3 6 0 216.93 211.05 5.05 o 4 6 0 216.72 219.63 5.84 o 5 6 0 65.07 62.05 3.39 o 1 7 0 1750.56 1705.85 34.25 o 2 7 0 380.69 399.94 8.28 o 3 7 0 1524.75 1514.51 29.03 o 4 7 0 315.36 303.38 7.06 o 5 7 0 119.12 122.80 5.01 o 0 8 0 292.82 310.11 17.74 o 1 8 0 78.83 103.43 2.97 o 2 8 0 4448.86 4810.14 95.41 o 3 8 0 155.69 165.33 4.88 o 4 8 0 326.73 325.78 7.99 o 5 8 0 36.71 32.39 3.81 o 1 9 0 1750.94 1748.57 35.33 o 2 9 0 401.43 367.92 8.47 o 3 9 0 1211.73 1215.52 28.92 o 4 9 0 391.94 412.21 9.79 o 5 9 0 9.50 7.00 2.22 o 0 10 0 733.98 644.56 20.76 o 1 10 0 55.01 47.33 2.66 o 2 10 0 655.24 674.37 14.61 o 3 10 0 40.60 35.44 2.67 o 4 10 0 385.86 403.35 11.09 o 5 10 0 50.46 57.69 4.15 o 1 11 0 593.36 576.81 12.55 o 2 11 0 29.28 31.81 2.09 o 3 11 0 1065.05 1090.52 26.32 o 4 11 0 100.72 105.20 4.64 o 5 11 0 2.79 5.18 2.06 o 0 12 0 54.30 42.26 4.74 o 1 12 0 645.22 684.71 14.82 o 2 12 0 276.62 262.07 6.76 o 3 12 0 0.21 0.79 1.43 o 4 12 0 574.73 572.31 20.97 o 5 12 0 7.65 10.40 2.38 o 1 13 0 712.62 688.68 18.43 o 2 13 0 0.19 1.57 1.35 o 3 13 0 113.03 112.78 6.24 o 4 13 0 48.35 42.90 3.90 o 0 14 0 2107.69 2100.32 64.74 o 1 14 0 249.76 261.13 7.31 o 2 14 0 129.98 130.64 4.35 o 3 14 0 31.60 27.50 2.39 o 4 14 0 188.92 194.36 8.69 o 1 15 0 404.15 392.37 10.95 o 2 15 0 11.56 14.52 2.10 o 3 15 0 115.51 132.01 5.02 o 4 15 0 25.74 23.90 2.96 o 0 16 0 2891.08 2808.14 86.23 o 1 16 0 137.70 134.07 6.48 o 2 16 0 320.74 340.86 9.43 o 3 16 0 37.39 34.51 3.02 o 4 16 0 19.42 23.00 4.86 o 1 17 0 227.31 229.83 7.04 o 2 17 0 8.51 4.79 2.17 o 3 17 0 155.62 171.28 6.23 o 0 18 0 258.75 244.22 10.53 o 1 18 0 0.40 0.07 1.85 o 2 18 0 475.65 466.46 14.22 o 3 18 0 60.66 50.50 3.70 o 1 19 0 379.50 358.72 10.05 o 2 19 0 0.78 1.65 1.91 o 3 19 0 5.24 3.31 2.68 o 0 20 0 92.83 93.68 6.80 o 1 20 0 635.45 617.32 15.71 o 2 20 0 67.59 70.68 4.33 o 1 21 0 108.80 111.29 6.18 o 0 22 0 77.84 70.92 9.56 o -5 0 1 398.98 415.14 15.52 o -3 0 1 2447.81 2493.53 66.55 o -1 0 1 8153.41 7297.30 190.44 o 1 0 1 7962.53 7303.17 190.16 o 3 0 1 56.22 66.46 3.18 o 5 0 1 22.55 24.05 5.61 o -6 1 1 197.46 172.94 11.74 o -5 1 1 45.87 47.38 2.53 o -4 1 1 1205.24 1134.79 22.04 o -3 1 1 13.65 16.59 1.30 o -2 1 1 261.22 268.51 5.61 o -1 1 1 283.32 304.96 6.00 o 0 1 1 5930.67 5754.50 198.91 o 1 1 1 455.14 503.23 9.63 o 2 1 1 174.40 153.71 3.76 o 3 1 1 111.51 106.41 2.99 o 4 1 1 1250.64 1226.48 26.65 o 5 1 1 14.55 19.08 2.55 o -6 2 1 20.86 25.14 5.42 o -5 2 1 176.21 180.33 4.91 o -4 2 1 35.44 34.19 2.02 o -3 2 1 1056.02 1023.16 19.80 o -2 2 1 95.22 103.18 2.62 o -1 2 1 7815.90 7318.22 144.02 o 0 2 1 3222.67 2996.14 72.20 o 1 2 1 1087.13 1046.59 19.66 o 2 2 1 698.39 751.63 15.50 o 3 2 1 235.17 229.03 5.21 o 4 2 1 3.68 3.49 1.39 o 5 2 1 305.20 304.01 9.56 o -6 3 1 40.08 31.92 5.80 o -5 3 1 268.67 260.49 6.41 o -4 3 1 326.45 330.26 7.39 o -3 3 1 180.12 181.71 4.39 o -2 3 1 1493.85 1434.54 28.86 o -1 3 1 681.04 738.83 14.12 o 0 3 1 2187.60 1987.39 39.19 o 1 3 1 218.27 222.39 5.21 o 2 3 1 2451.12 2398.84 45.01 o 3 3 1 62.32 66.29 2.32 o 4 3 1 554.93 531.17 12.40 o 5 3 1 3.12 3.59 2.08 o -6 4 1 41.04 37.66 6.36 o -5 4 1 232.08 240.12 7.87 o -4 4 1 47.77 48.60 2.36 o -3 4 1 528.76 483.46 10.53 o -2 4 1 57.84 62.27 1.98 o -1 4 1 6.51 10.33 0.97 o 0 4 1 48.42 42.12 1.95 o 1 4 1 2001.00 1991.64 37.20 o 2 4 1 554.24 628.30 13.85 o 3 4 1 1598.68 1582.03 30.25 o 4 4 1 26.40 27.30 2.09 o 5 4 1 385.42 389.55 15.97 o -6 5 1 168.80 142.42 15.49 o -5 5 1 1.02 0.75 1.34 o -4 5 1 13.07 13.52 1.56 o -3 5 1 175.86 182.38 4.45 o -2 5 1 3265.83 3377.55 63.16 o -1 5 1 2085.97 2158.84 40.09 o 0 5 1 4015.06 3599.58 79.97 o 1 5 1 54.39 67.61 1.90 o 2 5 1 1458.69 1494.16 28.37 o 3 5 1 3.16 1.36 1.01 o 4 5 1 88.34 94.30 3.65 o 5 5 1 3.64 4.54 2.10 o -5 6 1 239.29 226.99 6.78 o -4 6 1 153.30 153.70 5.61 o -3 6 1 632.24 646.63 13.07 o -2 6 1 555.53 642.78 12.69 o -1 6 1 296.82 274.90 6.11 o 0 6 1 309.88 269.84 7.10 o 1 6 1 1373.60 1394.74 28.02 o 2 6 1 851.58 893.44 19.52 o 3 6 1 1597.80 1631.38 31.09 o 4 6 1 577.61 557.51 17.10 o 5 6 1 149.12 152.19 6.74 o -5 7 1 48.92 53.68 2.98 o -4 7 1 573.91 561.19 11.66 o -3 7 1 177.79 174.79 4.41 o -2 7 1 5281.22 5294.81 105.08 o -1 7 1 580.79 650.97 13.63 o 0 7 1 207.11 251.70 6.71 o 1 7 1 145.32 165.04 3.78 o 2 7 1 2585.38 2640.34 52.83 o 3 7 1 2.54 1.90 1.03 o 4 7 1 73.39 80.84 3.39 o 5 7 1 23.70 31.23 3.46 o -5 8 1 219.92 227.89 7.31 o -4 8 1 67.08 74.71 3.27 o -3 8 1 357.48 353.47 7.76 o -2 8 1 10.68 11.94 1.35 o -1 8 1 3289.83 3485.42 69.43 o 0 8 1 214.11 203.97 5.32 o 1 8 1 1085.50 1150.89 22.05 o 2 8 1 430.22 450.75 9.33 o 3 8 1 313.91 299.97 6.80 o 4 8 1 69.92 73.25 3.75 o 5 8 1 189.61 196.63 14.05 o -5 9 1 2.59 1.07 2.06 o -4 9 1 1012.73 1027.37 21.66 o -3 9 1 55.80 71.21 3.01 o -2 9 1 901.37 882.94 18.61 o -1 9 1 54.63 67.38 2.76 o 0 9 1 1083.69 1021.58 26.70 o 1 9 1 700.47 756.21 14.82 o 2 9 1 865.58 865.58 17.02 o 3 9 1 201.35 194.42 5.28 o 4 9 1 51.29 46.88 3.14 o 5 9 1 19.43 15.69 2.92 o -5 10 1 195.36 193.14 7.82 o -4 10 1 37.85 36.73 2.90 o -3 10 1 682.72 706.86 17.60 o -2 10 1 323.03 387.60 8.98 o -1 10 1 57.24 38.48 1.95 o 0 10 1 91.60 86.18 3.33 o 1 10 1 1534.86 1493.07 30.49 o 2 10 1 6.44 6.94 1.24 o 3 10 1 1015.68 1045.18 21.98 o 4 10 1 200.59 208.24 6.85 o 5 10 1 53.76 58.67 4.82 o -5 11 1 69.87 58.99 4.50 o -4 11 1 48.94 48.35 2.89 o -3 11 1 158.16 160.01 10.40 o -2 11 1 1117.06 1242.23 25.88 o -1 11 1 14.77 7.80 1.23 o 0 11 1 2556.49 2437.66 51.62 o 1 11 1 162.17 168.39 4.55 o 2 11 1 87.25 90.55 3.27 o 3 11 1 63.12 60.30 3.77 o 4 11 1 417.30 427.16 11.76 o 5 11 1 33.16 40.44 4.34 o -5 12 1 20.47 21.57 3.23 o -4 12 1 30.56 29.30 2.42 o -3 12 1 357.75 376.16 10.51 o -2 12 1 28.68 30.34 2.17 o -1 12 1 640.90 582.01 15.50 o 0 12 1 61.98 59.97 3.12 o 1 12 1 4.81 1.11 1.04 o 2 12 1 2.32 2.69 1.26 o 3 12 1 1847.89 1931.14 45.18 o 4 12 1 11.75 12.00 2.27 o -5 13 1 16.86 14.53 3.84 o -4 13 1 143.01 161.14 5.30 o -3 13 1 108.48 109.29 4.10 o -2 13 1 450.99 482.20 11.15 o -1 13 1 298.32 260.57 7.16 o 0 13 1 611.24 558.02 13.30 o 1 13 1 133.85 146.71 4.78 o 2 13 1 579.88 624.27 13.89 o 3 13 1 65.71 66.69 6.68 o 4 13 1 492.47 506.38 13.78 o -4 14 1 5.32 3.24 1.89 o -3 14 1 154.33 159.01 6.09 o -2 14 1 1.82 1.52 1.41 o -1 14 1 1143.40 1140.99 25.75 o 0 14 1 78.72 79.12 5.29 o 1 14 1 801.77 773.15 18.06 o 2 14 1 418.09 405.47 9.74 o 3 14 1 14.43 12.75 2.14 o 4 14 1 13.04 7.41 2.20 o -4 15 1 375.05 407.62 20.07 o -3 15 1 293.60 295.35 7.96 o -2 15 1 2.58 2.53 1.82 o -1 15 1 54.85 49.41 2.99 o 0 15 1 1039.50 1006.67 23.00 o 1 15 1 13.69 11.45 1.94 o 2 15 1 180.86 189.37 6.08 o 3 15 1 24.86 26.97 3.31 o 4 15 1 197.86 191.49 7.03 o -4 16 1 10.03 14.15 2.40 o -3 16 1 518.34 555.01 14.99 o -2 16 1 5.01 3.37 1.98 o -1 16 1 692.16 685.11 16.49 o 0 16 1 6.92 4.58 1.58 o 1 16 1 880.11 870.43 23.31 o 2 16 1 0.68 2.50 1.64 o 3 16 1 3.03 1.24 2.17 o -3 17 1 0.44 -0.93 1.94 o -2 17 1 444.13 467.06 12.24 o -1 17 1 17.18 23.34 2.43 o 0 17 1 60.65 68.33 6.34 o 1 17 1 30.23 32.32 2.69 o 2 17 1 280.90 292.42 8.59 o 3 17 1 2.87 -1.88 2.20 o -3 18 1 171.48 182.48 9.82 o -2 18 1 9.84 10.54 2.91 o -1 18 1 776.05 781.91 18.83 o 0 18 1 226.88 220.44 6.90 o 1 18 1 94.73 91.03 4.36 o 2 18 1 24.02 15.80 2.33 o 3 18 1 137.00 135.95 9.20 o -3 19 1 5.55 4.31 3.27 o -2 19 1 264.93 268.60 8.46 o -1 19 1 3.52 3.06 1.85 o 0 19 1 95.92 91.32 4.54 o 1 19 1 18.46 19.05 2.45 o 2 19 1 477.92 486.73 14.91 o -2 20 1 0.14 4.09 3.07 o -1 20 1 30.13 31.86 3.03 o 0 20 1 6.95 7.83 2.11 o 1 20 1 320.82 313.17 13.35 o 2 20 1 30.45 25.27 3.40 o -1 21 1 176.73 182.76 6.69 o 0 21 1 453.75 440.55 16.40 o 1 21 1 17.92 20.19 3.14 o -6 0 2 1.17 -1.50 3.10 o -4 0 2 2629.17 2600.60 69.39 o -2 0 2 1480.98 1396.56 37.46 o 0 0 2 1863.87 1964.81 51.52 o 2 0 2 9.12 5.90 0.89 o 4 0 2 37.35 43.99 4.44 o -6 1 2 49.46 41.35 4.31 o -5 1 2 134.28 126.55 5.15 o -4 1 2 0.00 -1.36 1.88 o -3 1 2 1535.64 1475.38 28.07 o -2 1 2 131.65 129.55 3.31 o -1 1 2 2650.86 2676.70 76.97 o 0 1 2 248.89 243.44 5.50 o 1 1 2 7241.85 6813.33 140.69 o 2 1 2 43.38 46.91 1.59 o 3 1 2 1826.07 1812.58 41.73 o 4 1 2 22.49 20.21 2.29 o 5 1 2 49.07 56.83 3.95 o -6 2 2 63.68 65.21 5.34 o -5 2 2 33.58 35.06 3.03 o -4 2 2 1047.79 997.02 19.58 o -3 2 2 191.41 176.83 4.26 o -2 2 2 2270.96 2262.09 42.52 o -1 2 2 3556.10 3601.84 78.38 o 0 2 2 657.25 673.48 16.64 o 1 2 2 2374.48 2500.83 52.09 o 2 2 2 558.27 514.48 10.19 o 3 2 2 724.28 711.40 17.22 o 4 2 2 450.33 452.25 16.18 o 5 2 2 134.51 127.65 5.77 o -6 3 2 62.62 59.22 4.20 o -5 3 2 7.98 7.47 2.10 o -4 3 2 0.14 -1.51 1.07 o -3 3 2 582.32 580.20 11.63 o -2 3 2 9.78 10.59 0.89 o -1 3 2 16109.60 14205.14 411.43 o 0 3 2 241.18 231.47 6.15 o 1 3 2 4.10 15.99 1.74 o 2 3 2 332.28 393.10 8.00 o 3 3 2 1340.08 1342.65 28.98 o 4 3 2 10.72 10.91 1.94 o 5 3 2 223.86 215.83 16.91 o -6 4 2 213.39 196.26 9.71 o -5 4 2 10.80 12.24 2.33 o -4 4 2 149.45 147.59 4.36 o -3 4 2 931.68 956.05 19.85 o -2 4 2 1619.70 1679.37 31.83 o -1 4 2 6393.14 6255.71 217.28 o 0 4 2 544.29 551.14 12.83 o 1 4 2 23.32 23.00 1.04 o 2 4 2 3451.43 3467.12 64.41 o 3 4 2 117.43 128.16 4.03 o 4 4 2 593.69 551.57 24.73 o 5 4 2 4.42 2.99 1.95 o -6 5 2 6.70 -0.40 6.32 o -5 5 2 414.28 415.92 10.31 o -4 5 2 64.17 65.89 2.67 o -3 5 2 1201.95 1224.79 23.61 o -2 5 2 41.80 34.17 2.14 o -1 5 2 1060.00 1055.01 24.35 o 0 5 2 2327.09 2081.82 64.58 o 1 5 2 5395.79 5453.16 112.82 o 2 5 2 70.05 64.51 2.12 o 3 5 2 142.29 130.65 4.09 o 4 5 2 276.69 261.58 12.85 o 5 5 2 99.95 93.39 4.90 o -6 6 2 124.13 130.72 15.02 o -5 6 2 166.88 164.89 5.74 o -4 6 2 59.94 63.07 3.00 o -3 6 2 301.03 295.43 6.59 o -2 6 2 1418.16 1514.09 32.16 o -1 6 2 71.78 53.07 1.74 o 0 6 2 1973.59 1727.54 32.13 o 1 6 2 373.32 411.48 8.30 o 2 6 2 1828.00 1821.31 34.29 o 3 6 2 263.58 264.98 6.90 o 4 6 2 143.75 150.91 6.41 o 5 6 2 54.23 58.80 7.38 o -5 7 2 588.72 615.98 21.72 o -4 7 2 217.56 223.96 5.58 o -3 7 2 359.84 329.18 7.73 o -2 7 2 25.17 29.50 1.55 o -1 7 2 1526.45 1377.69 27.67 o 0 7 2 316.51 297.71 6.92 o 1 7 2 181.87 172.93 4.03 o 2 7 2 142.52 152.30 4.63 o 3 7 2 63.69 67.27 7.12 o 4 7 2 48.41 45.73 4.81 o 5 7 2 445.76 444.77 23.40 o -5 8 2 22.16 17.12 2.62 o -4 8 2 139.53 150.67 4.55 o -3 8 2 19.28 26.54 3.32 o -2 8 2 375.19 376.37 12.08 o -1 8 2 78.57 88.04 3.07 o 0 8 2 3068.57 2775.95 51.92 o 1 8 2 105.38 99.87 2.94 o 2 8 2 637.76 654.29 13.91 o 3 8 2 85.78 85.26 4.72 o 4 8 2 110.15 119.62 7.26 o 5 8 2 18.72 21.95 4.13 o -5 9 2 512.34 514.12 18.32 o -4 9 2 21.19 22.20 2.06 o -3 9 2 161.04 168.86 4.81 o -2 9 2 0.86 1.53 0.94 o -1 9 2 1322.57 1233.14 23.42 o 0 9 2 193.07 185.25 5.56 o 1 9 2 86.52 63.42 2.18 o 2 9 2 96.45 92.37 2.90 o 3 9 2 148.36 160.58 5.44 o 4 9 2 11.17 9.23 2.49 o 5 9 2 268.13 276.68 19.54 o -5 10 2 16.99 16.47 2.49 o -4 10 2 110.58 126.36 7.41 o -3 10 2 0.10 -0.07 1.22 o -2 10 2 236.17 230.34 5.90 o -1 10 2 158.85 181.96 4.29 o 0 10 2 2731.03 2633.33 51.21 o 1 10 2 387.75 439.11 9.75 o 2 10 2 271.04 267.87 6.64 o 3 10 2 163.90 164.08 5.60 o 4 10 2 599.64 547.94 17.45 o -5 11 2 120.87 126.62 5.30 o -4 11 2 140.69 136.66 5.16 o -3 11 2 467.05 520.11 13.58 o -2 11 2 5.49 3.49 1.55 o -1 11 2 1741.59 1720.14 45.52 o 0 11 2 189.71 192.03 5.00 o 1 11 2 687.48 665.38 14.32 o 2 11 2 33.27 32.60 2.09 o 3 11 2 303.21 321.29 9.31 o 4 11 2 89.43 96.70 7.98 o -5 12 2 0.53 0.48 1.90 o -4 12 2 245.35 263.64 8.05 o -3 12 2 43.38 44.06 2.77 o -2 12 2 344.75 339.58 14.15 o -1 12 2 612.49 575.02 12.49 o 0 12 2 1174.36 1114.47 28.46 o 1 12 2 0.31 -0.66 1.23 o 2 12 2 361.68 369.44 8.86 o 3 12 2 70.88 71.21 3.95 o 4 12 2 607.83 615.14 26.44 o -5 13 2 9.05 9.32 2.36 o -4 13 2 5.25 3.60 1.94 o -3 13 2 442.72 483.68 11.46 o -2 13 2 4.57 6.60 1.60 o 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