#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200077.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_2200077_Fobs loop_ _publ_author_name 'Batten, Stuart R.' 'Harris, Alexander R.' _publ_section_title ; trans-Tetraaquabis(pyridine-3-carboxylate-\kN)nickel(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m9 _journal_page_last m11 _journal_volume 57 _journal_year 2001 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.137 _cell_angle_gamma 90.000 _cell_length_a 14.0549 _cell_length_b 6.8170 _cell_length_c 8.4359 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.7611 _[local]_cod_data_source_file ob6008Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ah28 in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.80 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 196.82 214.05 14.53 o 4 0 0 213.97 186.87 10.94 o 6 0 0 1846.35 1923.84 55.04 o 8 0 0 1000.02 1042.25 32.53 o 10 0 0 622.39 629.11 24.13 o 12 0 0 1061.79 1085.77 42.11 o 14 0 0 531.98 651.97 85.57 o 16 0 0 298.83 499.40 63.51 o 1 1 0 6588.75 6591.33 126.73 o 3 1 0 1864.31 1933.48 34.57 o 5 1 0 345.46 298.19 8.85 o 7 1 0 1801.25 1779.75 30.36 o 9 1 0 2608.25 2656.06 51.24 o 11 1 0 207.51 205.14 14.16 o 13 1 0 1187.50 1227.51 68.36 o 15 1 0 506.43 436.46 57.26 o 0 2 0 31971.05 33816.77 637.76 o 2 2 0 6005.16 6531.24 97.02 o 4 2 0 158.01 106.42 5.31 o 6 2 0 5716.63 5677.73 88.18 o 8 2 0 4973.05 5004.44 82.04 o 10 2 0 39.99 50.32 10.97 o 12 2 0 1798.43 1754.62 39.22 o 14 2 0 349.65 317.01 27.27 o 1 3 0 931.32 937.47 17.54 o 3 3 0 539.48 563.16 11.46 o 5 3 0 579.52 592.00 13.97 o 7 3 0 2389.47 2342.46 37.94 o 9 3 0 3229.44 3248.57 59.42 o 11 3 0 28.67 26.13 11.03 o 13 3 0 986.96 931.39 43.56 o 15 3 0 262.43 225.93 34.17 o 0 4 0 23972.86 24953.81 429.26 o 2 4 0 4.82 16.83 3.95 o 4 4 0 438.80 465.38 10.15 o 6 4 0 1393.04 1425.22 24.12 o 8 4 0 879.00 925.55 20.96 o 10 4 0 242.99 228.96 12.12 o 12 4 0 744.34 713.38 37.73 o 14 4 0 314.02 391.16 33.95 o 1 5 0 2611.21 2587.03 34.82 o 3 5 0 1035.37 1038.72 20.10 o 5 5 0 212.54 237.55 8.47 o 7 5 0 300.52 290.18 10.56 o 9 5 0 692.40 679.74 18.62 o 11 5 0 198.18 219.92 21.81 o 13 5 0 647.18 694.11 54.48 o 0 6 0 5842.16 5821.08 113.55 o 2 6 0 150.27 136.07 5.80 o 4 6 0 184.95 180.74 7.62 o 6 6 0 973.57 993.69 23.09 o 8 6 0 1125.72 1086.98 25.47 o 10 6 0 7.02 12.82 11.27 o 12 6 0 740.84 691.15 37.48 o 1 7 0 153.14 152.30 6.96 o 3 7 0 110.01 136.25 5.96 o 5 7 0 222.55 224.78 11.59 o 7 7 0 628.71 607.22 31.97 o 9 7 0 1240.31 1148.57 80.63 o 0 8 0 2834.11 2703.83 124.07 o 2 8 0 39.83 62.99 41.13 o 4 8 0 163.49 108.72 38.66 o 6 8 0 416.36 435.77 87.00 o -16 0 1 1257.80 1474.19 127.72 o -14 0 1 531.63 527.67 42.42 o -12 0 1 349.15 354.84 26.96 o -10 0 1 879.06 948.46 31.07 o -8 0 1 25.63 74.39 19.95 o -6 0 1 4.92 15.90 7.61 o -4 0 1 436.88 414.23 23.94 o -2 0 1 10245.69 10385.97 510.31 o 0 0 1 2319.25 2314.88 80.14 o 2 0 1 13175.32 13030.27 335.61 o 4 0 1 10734.18 11110.91 244.37 o 6 0 1 978.34 979.57 46.20 o 8 0 1 36.85 26.13 12.41 o 10 0 1 1605.90 1637.84 52.44 o 12 0 1 7.07 15.71 15.95 o 14 0 1 79.60 37.23 31.33 o -15 1 1 339.61 352.27 32.62 o -13 1 1 757.34 790.02 32.63 o -11 1 1 346.11 375.75 37.93 o -9 1 1 865.15 856.90 24.28 o -7 1 1 1486.11 1518.09 31.25 o -5 1 1 669.78 659.70 13.94 o -3 1 1 3712.02 3780.62 60.03 o -1 1 1 1775.16 1649.21 29.82 o 1 1 1 4926.68 5085.65 85.61 o 3 1 1 2895.27 2841.75 51.13 o 5 1 1 1469.78 1490.07 27.02 o 7 1 1 1711.99 1632.77 33.98 o 9 1 1 40.50 73.24 11.65 o 11 1 1 1217.22 1275.92 38.73 o 13 1 1 379.53 362.30 26.76 o 15 1 1 27.79 94.30 29.83 o -16 2 1 341.65 406.25 33.75 o -14 2 1 50.13 83.72 22.83 o -12 2 1 167.36 169.39 13.57 o -10 2 1 1943.39 1866.00 35.30 o -8 2 1 2375.57 2386.01 38.95 o -6 2 1 4332.08 4215.44 65.12 o -4 2 1 4841.66 4570.00 67.74 o -2 2 1 4403.67 4636.60 74.77 o 0 2 1 1525.39 1646.07 30.54 o 2 2 1 5.64 5.95 3.28 o 4 2 1 1649.16 1560.73 28.78 o 6 2 1 749.45 734.99 16.62 o 8 2 1 288.80 303.13 12.93 o 10 2 1 4129.02 4140.42 73.28 o 12 2 1 336.31 336.10 24.77 o 14 2 1 279.53 207.60 26.84 o -15 3 1 110.87 106.71 23.33 o -13 3 1 363.54 343.90 19.34 o -11 3 1 331.69 343.34 13.94 o -9 3 1 1242.65 1221.41 24.47 o -7 3 1 2454.71 2432.91 39.88 o -5 3 1 1620.27 1566.45 26.03 o -3 3 1 3197.99 3265.81 47.95 o -1 3 1 394.51 394.68 10.95 o 1 3 1 652.23 644.69 11.65 o 3 3 1 333.09 298.91 8.29 o 5 3 1 592.64 640.58 14.83 o 7 3 1 1591.57 1594.39 30.27 o 9 3 1 243.37 261.58 13.73 o 11 3 1 1615.71 1588.19 37.53 o 13 3 1 494.57 487.78 32.26 o -14 4 1 261.06 307.30 31.75 o -12 4 1 152.30 151.98 14.10 o -10 4 1 611.29 601.37 16.83 o -8 4 1 132.27 149.54 10.31 o -6 4 1 155.75 149.53 6.85 o -4 4 1 651.81 656.04 12.10 o -2 4 1 3167.15 3395.70 49.73 o 0 4 1 676.06 631.88 12.54 o 2 4 1 2630.94 2595.02 39.20 o 4 4 1 3336.20 3339.00 49.91 o 6 4 1 753.26 807.17 17.72 o 8 4 1 3.32 9.99 9.64 o 10 4 1 1229.23 1201.49 38.23 o 12 4 1 3.50 3.55 22.54 o -13 5 1 449.98 485.88 39.28 o -11 5 1 172.80 171.28 14.26 o -9 5 1 175.34 188.73 11.16 o -7 5 1 231.15 239.91 41.47 o -5 5 1 62.83 72.89 6.15 o -3 5 1 1149.46 1189.87 21.31 o -1 5 1 940.44 893.66 24.00 o 1 5 1 2242.38 2164.18 29.34 o 3 5 1 1588.51 1615.81 24.93 o 5 5 1 1031.04 1062.26 22.93 o 7 5 1 604.72 588.57 15.98 o 9 5 1 9.88 66.65 26.08 o 11 5 1 378.09 287.97 26.02 o -12 6 1 74.72 94.05 33.79 o -10 6 1 699.94 690.61 21.11 o -8 6 1 522.33 531.98 17.61 o -6 6 1 437.01 440.33 11.38 o -4 6 1 565.69 559.51 14.48 o -2 6 1 1215.26 1199.55 41.51 o 0 6 1 19.97 26.77 12.24 o 2 6 1 351.95 330.99 8.34 o 4 6 1 706.53 719.27 14.81 o 6 6 1 321.12 330.01 12.94 o 8 6 1 14.81 24.15 9.82 o 10 6 1 1284.27 1216.29 90.66 o -9 7 1 482.89 479.57 42.30 o -7 7 1 887.80 912.81 35.77 o -5 7 1 364.03 433.61 18.91 o -3 7 1 734.48 783.63 25.72 o -1 7 1 101.09 93.24 8.60 o 1 7 1 103.23 109.68 12.56 o 3 7 1 32.99 36.03 5.12 o 5 7 1 228.40 234.02 10.48 o 7 7 1 447.34 463.51 25.28 o 9 7 1 87.76 -29.90 35.44 o -6 8 1 109.21 158.92 32.99 o -4 8 1 217.63 250.96 58.28 o -2 8 1 705.76 675.66 58.88 o 0 8 1 18.37 65.89 48.45 o 2 8 1 257.18 327.99 48.71 o 4 8 1 421.21 390.04 47.10 o 6 8 1 255.38 134.25 57.50 o -16 0 2 191.43 115.42 29.12 o -14 0 2 612.55 630.74 68.47 o -12 0 2 2198.93 2120.01 59.27 o -10 0 2 1978.32 2042.71 51.62 o -8 0 2 80.19 137.65 20.14 o -6 0 2 901.69 832.90 22.62 o -4 0 2 822.84 734.04 26.14 o -2 0 2 3813.15 4144.44 104.33 o 0 0 2 400.60 459.16 30.93 o 2 0 2 7434.62 6793.91 165.68 o 4 0 2 10444.17 10840.26 237.10 o 6 0 2 2205.32 2190.88 55.91 o 8 0 2 237.74 244.80 35.30 o 10 0 2 599.24 585.84 30.86 o 12 0 2 115.42 98.75 39.53 o 14 0 2 9.95 15.98 45.47 o -17 1 2 303.14 302.78 31.56 o -15 1 2 365.79 386.78 30.46 o -13 1 2 123.30 130.79 14.31 o -11 1 2 1948.17 1954.10 34.94 o -9 1 2 2384.87 2491.98 48.13 o -7 1 2 368.43 533.32 13.37 o -5 1 2 3622.95 3670.60 59.43 o -3 1 2 6755.44 6835.62 119.18 o -1 1 2 18.48 24.71 4.06 o 1 1 2 834.29 796.60 16.25 o 3 1 2 10380.42 10669.14 170.50 o 5 1 2 362.87 296.47 13.30 o 7 1 2 1293.41 1325.27 27.49 o 9 1 2 299.01 291.92 15.94 o 11 1 2 882.14 881.79 33.40 o 13 1 2 34.79 20.46 28.44 o -16 2 2 2.25 89.85 32.52 o -14 2 2 9.25 41.35 17.63 o -12 2 2 536.36 511.55 17.47 o -10 2 2 1165.21 1192.49 22.60 o -8 2 2 305.58 262.76 9.55 o -6 2 2 7923.48 7871.27 126.70 o -4 2 2 3738.20 3612.47 56.73 o -2 2 2 9674.91 9733.65 142.70 o 0 2 2 9.17 7.93 3.05 o 2 2 2 95.79 75.81 4.76 o 4 2 2 932.49 930.85 19.14 o 6 2 2 166.81 148.76 8.71 o 8 2 2 152.89 139.28 17.41 o 10 2 2 1337.49 1370.61 36.25 o 12 2 2 824.02 856.81 54.36 o 14 2 2 285.75 262.17 46.26 o -15 3 2 119.26 92.44 25.70 o -13 3 2 6.08 2.09 12.89 o -11 3 2 1038.42 1002.34 22.26 o -9 3 2 1824.14 1792.55 32.88 o -7 3 2 7.55 26.06 5.37 o -5 3 2 4452.08 4586.69 64.67 o -3 3 2 6781.41 6824.39 96.57 o -1 3 2 189.74 171.89 10.04 o 1 3 2 222.44 205.14 8.83 o 3 3 2 2995.18 3154.02 50.89 o 5 3 2 4.64 17.32 6.99 o 7 3 2 692.54 703.95 18.34 o 9 3 2 390.04 447.26 22.42 o 11 3 2 1139.39 1261.11 52.61 o 13 3 2 126.36 107.64 28.35 o -14 4 2 304.87 303.85 24.05 o -12 4 2 1071.25 1086.36 38.17 o -10 4 2 913.94 915.18 20.88 o -8 4 2 4.83 20.61 7.65 o -6 4 2 845.39 863.28 15.42 o -4 4 2 23.31 26.74 6.77 o -2 4 2 2063.60 2015.33 47.04 o 0 4 2 313.77 285.22 10.33 o 2 4 2 1930.63 1964.68 29.78 o 4 4 2 3070.88 2968.08 47.63 o 6 4 2 964.79 990.02 23.04 o 8 4 2 225.30 255.82 14.81 o 10 4 2 453.40 497.70 24.21 o 12 4 2 128.50 214.84 28.90 o -13 5 2 201.43 213.68 19.67 o -11 5 2 1025.38 1008.79 24.21 o -9 5 2 768.90 761.48 17.63 o -7 5 2 120.98 127.28 7.30 o -5 5 2 501.38 517.83 9.56 o -3 5 2 1011.41 1047.63 32.10 o -1 5 2 58.86 69.59 8.66 o 1 5 2 724.74 748.73 19.87 o 3 5 2 4010.79 4031.84 50.31 o 5 5 2 410.48 401.94 12.29 o 7 5 2 804.46 814.89 29.04 o 9 5 2 130.28 135.80 14.15 o 11 5 2 288.89 384.89 34.73 o -12 6 2 355.21 325.81 142.08 o -10 6 2 479.74 424.47 23.36 o -8 6 2 66.71 49.39 7.80 o -6 6 2 1396.66 1475.30 36.25 o -4 6 2 374.40 398.84 15.01 o -2 6 2 1263.82 1263.88 32.77 o 0 6 2 112.28 101.35 8.97 o 2 6 2 390.27 408.04 8.85 o 4 6 2 520.34 522.76 13.58 o 6 6 2 168.97 158.27 11.55 o 8 6 2 100.77 100.22 16.10 o 10 6 2 380.81 372.72 38.52 o -11 7 2 252.09 220.88 70.43 o -9 7 2 505.67 483.05 49.69 o -7 7 2 74.73 76.42 15.94 o -5 7 2 1270.79 1306.59 27.23 o -3 7 2 1256.99 1274.54 33.94 o -1 7 2 108.29 119.46 13.57 o 1 7 2 52.74 32.32 11.07 o 3 7 2 590.52 575.02 23.08 o 5 7 2 16.15 27.21 13.07 o 7 7 2 205.22 267.66 75.72 o -8 8 2 7.03 107.01 91.61 o -6 8 2 527.00 391.12 33.82 o -4 8 2 106.78 111.71 34.75 o -2 8 2 461.58 506.70 35.16 o 0 8 2 72.17 130.13 25.42 o 2 8 2 266.81 225.25 42.47 o 4 8 2 300.24 284.77 43.76 o -18 0 3 98.20 68.45 40.44 o -16 0 3 414.05 431.82 46.59 o -14 0 3 889.08 868.24 42.15 o -12 0 3 1466.12 1413.62 49.28 o -10 0 3 1624.86 1615.30 78.73 o -8 0 3 3255.36 3137.10 62.22 o -6 0 3 337.77 319.21 12.87 o -4 0 3 1559.63 1614.05 41.28 o -2 0 3 1719.86 1691.90 53.65 o 0 0 3 523.06 534.87 17.41 o 2 0 3 1642.81 1690.14 39.98 o 4 0 3 3762.24 3692.15 91.72 o 6 0 3 2429.92 2334.43 78.20 o 8 0 3 1570.49 1657.53 50.29 o 10 0 3 492.10 490.80 41.88 o 12 0 3 27.17 14.84 34.20 o -17 1 3 72.85 102.11 27.40 o -15 1 3 1127.48 1160.01 44.73 o -13 1 3 72.13 81.44 10.01 o -11 1 3 1271.50 1277.31 34.49 o -9 1 3 1111.40 994.46 24.29 o -7 1 3 1475.99 1540.84 28.73 o -5 1 3 913.46 839.05 17.27 o -3 1 3 1850.11 1857.34 29.99 o -1 1 3 1032.19 993.74 18.92 o 1 1 3 4058.94 4291.26 69.98 o 3 1 3 13.46 5.92 5.99 o 5 1 3 2557.87 2584.15 51.59 o 7 1 3 1406.03 1436.65 32.35 o 9 1 3 369.86 362.27 16.36 o 11 1 3 166.98 138.29 33.47 o 13 1 3 485.11 557.78 67.69 o -16 2 3 231.56 289.57 32.91 o -14 2 3 114.74 130.92 16.83 o -12 2 3 56.24 63.09 9.85 o -10 2 3 85.42 71.84 8.52 o -8 2 3 1919.02 1833.50 35.02 o -6 2 3 2588.49 2496.93 40.12 o -4 2 3 1702.91 1720.46 25.87 o -2 2 3 11503.34 11508.45 177.58 o 0 2 3 2621.13 2640.09 41.46 o 2 2 3 399.39 393.81 10.43 o 4 2 3 266.42 281.22 13.18 o 6 2 3 86.23 70.46 8.66 o 8 2 3 289.37 287.74 15.06 o 10 2 3 361.68 370.80 29.42 o 12 2 3 213.17 148.65 29.80 o -17 3 3 79.83 38.90 78.14 o -15 3 3 696.24 666.28 51.02 o -13 3 3 3.63 10.63 13.71 o -11 3 3 466.82 455.53 14.56 o -9 3 3 497.78 491.13 14.03 o -7 3 3 1212.20 1245.65 23.40 o -5 3 3 1490.43 1478.19 26.94 o -3 3 3 3076.18 3111.70 42.04 o -1 3 3 2245.47 2138.02 32.54 o 1 3 3 3293.38 3291.46 47.27 o 3 3 3 28.43 36.29 7.50 o 5 3 3 712.34 739.24 42.47 o 7 3 3 446.75 443.21 15.28 o 9 3 3 220.10 201.48 15.90 o 11 3 3 208.38 231.26 31.29 o -16 4 3 266.38 279.89 39.23 o -14 4 3 476.69 443.13 35.97 o -12 4 3 669.98 679.85 20.49 o -10 4 3 658.10 649.81 16.70 o -8 4 3 1342.40 1323.10 22.18 o -6 4 3 338.35 335.06 8.39 o -4 4 3 38.00 54.91 10.02 o -2 4 3 1364.25 1343.76 28.55 o 0 4 3 510.96 495.32 10.58 o 2 4 3 709.57 691.37 14.94 o 4 4 3 1402.26 1353.76 24.37 o 6 4 3 984.33 969.58 22.47 o 8 4 3 785.51 814.92 24.25 o 10 4 3 356.89 380.17 39.55 o -15 5 3 702.21 712.65 43.84 o -13 5 3 134.24 132.55 17.85 o -11 5 3 1019.62 1034.90 23.74 o -9 5 3 589.45 581.96 14.83 o -7 5 3 514.01 509.49 11.33 o -5 5 3 126.80 120.28 11.81 o -3 5 3 196.00 227.33 48.36 o -1 5 3 137.75 136.84 14.10 o 1 5 3 1355.32 1347.62 22.98 o 3 5 3 150.75 138.81 8.23 o 5 5 3 1606.98 1656.51 30.73 o 7 5 3 914.08 914.38 22.08 o 9 5 3 294.46 273.70 22.32 o -12 6 3 113.71 111.09 35.29 o -10 6 3 133.51 125.92 12.42 o -8 6 3 640.35 598.61 20.00 o -6 6 3 559.16 540.29 29.20 o -4 6 3 226.72 232.75 14.39 o -2 6 3 1494.20 1467.30 31.20 o 0 6 3 476.52 474.87 17.60 o 2 6 3 269.39 271.09 8.22 o 4 6 3 328.78 316.58 12.76 o 6 6 3 158.50 173.22 16.26 o 8 6 3 183.08 206.53 24.05 o -11 7 3 125.45 -8.25 119.53 o -9 7 3 81.00 102.50 20.88 o -7 7 3 419.81 409.58 24.86 o -5 7 3 535.99 525.88 19.50 o -3 7 3 912.41 947.19 31.38 o -1 7 3 500.09 523.08 20.49 o 1 7 3 797.34 789.54 24.34 o 3 7 3 3.76 5.70 13.18 o 5 7 3 154.90 116.64 40.07 o -8 8 3 256.03 297.39 57.74 o -6 8 3 193.29 180.49 25.82 o -4 8 3 57.73 65.71 41.85 o -2 8 3 515.40 453.25 40.68 o 0 8 3 164.69 180.00 64.72 o 2 8 3 135.78 90.34 35.04 o -18 0 4 25.58 49.50 39.62 o -16 0 4 71.79 80.66 29.78 o -14 0 4 883.13 826.04 38.87 o -12 0 4 1742.69 1747.51 50.86 o -10 0 4 841.77 766.90 41.06 o -8 0 4 4920.47 4769.97 117.58 o -6 0 4 1188.53 1215.29 37.80 o -4 0 4 1528.52 1508.49 31.60 o -2 0 4 684.35 786.11 26.54 o 0 0 4 201.46 152.42 17.19 o 2 0 4 1268.67 1269.82 38.36 o 4 0 4 1475.69 1412.49 47.51 o 6 0 4 218.99 259.27 19.49 o 8 0 4 3986.06 3848.05 107.15 o 10 0 4 378.38 408.72 47.12 o 12 0 4 81.65 80.11 70.73 o -17 1 4 211.90 217.66 31.81 o -15 1 4 46.50 48.19 17.37 o -13 1 4 1687.11 1570.13 34.57 o -11 1 4 401.16 430.62 14.60 o -9 1 4 564.38 586.13 15.58 o -7 1 4 1922.12 1896.46 35.69 o -5 1 4 5997.92 6029.68 93.66 o -3 1 4 751.88 891.62 16.24 o -1 1 4 1814.17 1814.79 30.91 o 1 1 4 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