#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/79/2227949.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227949_Fobs loop_ _publ_author_name 'Zhang, Bi-Song' 'Wu, Chang-Sheng' 'Xu, Wei' _publ_section_title ; Tetraaqua(2,2'-bipyridine-\k^2^N,N')magnesium(II) bis(4-bromobenzoate) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1426 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.903 _cell_angle_gamma 90.000 _cell_length_a 30.2753 _cell_length_b 12.3083 _cell_length_c 7.5785 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file rk2240Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tref in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 384.19 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 11853.27 11202.93 279.20 o 8 0 0 10312.42 8690.04 243.39 o 10 0 0 33229.22 28652.58 954.65 o 12 0 0 20568.63 19113.08 601.66 o 14 0 0 28698.80 27871.65 1041.55 o 16 0 0 25967.50 29332.80 1010.30 o 18 0 0 15617.46 16755.76 588.29 o 20 0 0 4154.30 4340.94 328.03 o 22 0 0 739.35 882.25 112.84 o 24 0 0 1998.19 2414.66 187.34 o 26 0 0 4917.94 5926.80 334.57 o 28 0 0 1937.77 2283.33 325.56 o 30 0 0 1455.16 1486.28 180.87 o 32 0 0 473.77 511.29 132.71 o 34 0 0 66.13 249.83 189.01 o 5 1 0 5719.10 5418.48 79.97 o 7 1 0 20841.51 17840.90 529.20 o 9 1 0 34052.48 29778.83 990.75 o 11 1 0 4255.55 3959.89 175.32 o 13 1 0 4113.49 4474.51 220.18 o 15 1 0 1670.70 2258.84 85.91 o 17 1 0 9159.75 9133.59 231.26 o 19 1 0 2684.28 2806.39 132.71 o 21 1 0 8395.66 8821.79 281.97 o 23 1 0 6353.46 7157.07 281.17 o 25 1 0 236.48 268.61 76.75 o 27 1 0 2.14 14.82 39.80 o 29 1 0 2.90 3.37 35.50 o 31 1 0 1738.85 2096.75 241.87 o 33 1 0 498.47 600.33 99.42 o 0 2 0 4185.07 2788.89 32.03 o 2 2 0 4589.73 3335.24 33.60 o 4 2 0 844.64 967.01 22.79 o 6 2 0 4408.64 4156.38 87.06 o 8 2 0 6956.29 6605.15 118.31 o 10 2 0 7002.19 7280.25 143.98 o 12 2 0 18509.59 16440.57 595.21 o 14 2 0 436.30 278.60 42.60 o 16 2 0 1517.44 1179.56 91.30 o 18 2 0 19.45 52.68 34.28 o 20 2 0 363.23 341.23 49.84 o 22 2 0 2074.41 2164.81 154.21 o 24 2 0 303.31 395.87 71.57 o 26 2 0 2.55 -10.39 36.80 o 28 2 0 37.11 55.76 58.47 o 30 2 0 445.32 496.29 86.25 o 32 2 0 24.66 10.61 57.35 o 34 2 0 101.33 88.96 81.53 o 1 3 0 22944.53 21908.81 271.63 o 3 3 0 8847.04 8337.70 105.15 o 5 3 0 2137.82 2627.30 41.58 o 7 3 0 6048.42 6420.89 112.78 o 9 3 0 5719.66 5290.54 100.57 o 11 3 0 3533.75 3763.77 95.64 o 13 3 0 4425.30 4168.00 115.31 o 15 3 0 1862.63 1760.99 82.31 o 17 3 0 4130.35 3935.48 159.64 o 19 3 0 35.36 46.16 32.31 o 21 3 0 1763.46 1685.30 107.73 o 23 3 0 0.49 -17.70 35.50 o 25 3 0 2120.39 2449.41 157.75 o 27 3 0 209.50 140.22 61.41 o 29 3 0 14.18 35.61 50.83 o 31 3 0 418.06 537.69 104.75 o 33 3 0 19.04 20.98 51.97 o 0 4 0 19292.33 18911.38 366.12 o 2 4 0 1259.60 1209.62 26.82 o 4 4 0 707.66 632.33 19.07 o 6 4 0 11535.09 11612.18 187.80 o 8 4 0 4690.07 4508.92 99.31 o 10 4 0 1149.73 1423.67 42.86 o 12 4 0 14005.03 13144.36 267.84 o 14 4 0 4995.40 5283.97 153.20 o 16 4 0 1971.53 2059.08 91.91 o 18 4 0 602.39 565.65 80.47 o 20 4 0 127.13 100.80 45.97 o 22 4 0 340.65 307.87 84.37 o 24 4 0 146.25 162.33 59.70 o 26 4 0 989.00 1095.17 131.17 o 28 4 0 420.01 402.93 81.77 o 30 4 0 123.40 159.87 70.72 o 32 4 0 15.17 44.94 56.95 o 1 5 0 2386.08 2168.90 36.74 o 3 5 0 2903.06 2933.81 49.48 o 5 5 0 24342.90 23176.15 407.05 o 7 5 0 985.98 1081.12 30.76 o 9 5 0 31828.93 32125.69 555.40 o 11 5 0 4308.60 4676.06 105.07 o 13 5 0 409.24 321.30 38.88 o 15 5 0 170.98 168.63 40.42 o 17 5 0 1373.77 1526.77 81.70 o 19 5 0 2125.64 2038.16 111.20 o 21 5 0 1064.08 1023.80 81.51 o 23 5 0 2307.98 2291.47 189.01 o 25 5 0 8.63 38.30 40.90 o 27 5 0 183.01 178.66 68.51 o 29 5 0 164.02 225.26 86.39 o 31 5 0 134.74 276.10 99.04 o 0 6 0 2319.59 2601.09 66.20 o 2 6 0 1011.05 1171.59 26.44 o 4 6 0 1427.55 1532.60 36.04 o 6 6 0 252.20 202.23 14.75 o 8 6 0 1003.50 1076.28 48.68 o 10 6 0 583.45 449.17 25.60 o 12 6 0 2147.77 2179.03 78.00 o 14 6 0 1474.95 1733.55 65.34 o 16 6 0 83.18 90.69 31.13 o 18 6 0 2157.47 2216.30 135.38 o 20 6 0 1341.79 1276.40 77.62 o 22 6 0 1015.02 995.34 74.14 o 24 6 0 1.63 -40.62 43.84 o 26 6 0 118.43 166.26 55.36 o 28 6 0 330.36 440.18 87.10 o 30 6 0 135.66 164.65 70.85 o 1 7 0 4551.26 4561.75 72.36 o 3 7 0 3608.09 4083.55 64.68 o 5 7 0 1608.09 1210.12 29.62 o 7 7 0 193.37 136.60 18.43 o 9 7 0 223.35 473.16 29.94 o 11 7 0 2083.29 2438.16 89.83 o 13 7 0 573.05 576.12 40.34 o 15 7 0 465.72 392.06 32.01 o 17 7 0 347.92 479.05 40.92 o 19 7 0 480.83 354.12 42.15 o 21 7 0 475.39 534.21 92.21 o 23 7 0 1095.73 916.36 75.03 o 25 7 0 359.89 494.69 105.47 o 27 7 0 72.77 44.81 51.85 o 29 7 0 30.70 67.85 59.43 o 0 8 0 1836.38 2181.82 74.04 o 2 8 0 1666.14 1521.91 43.72 o 4 8 0 628.62 836.88 32.27 o 6 8 0 509.20 519.43 28.01 o 8 8 0 995.03 1036.71 40.25 o 10 8 0 1074.57 1234.49 44.43 o 12 8 0 326.74 268.26 42.50 o 14 8 0 14.00 -1.94 20.61 o 16 8 0 6.99 39.01 22.91 o 18 8 0 137.75 218.13 34.49 o 20 8 0 52.73 105.31 30.44 o 22 8 0 13.19 0.37 29.11 o 24 8 0 17.12 42.12 30.03 o 26 8 0 75.48 58.24 37.99 o 28 8 0 0.60 11.26 31.48 o 1 9 0 6363.25 6634.84 117.41 o 3 9 0 1534.72 1755.35 59.39 o 5 9 0 49.80 51.60 17.46 o 7 9 0 164.74 171.94 24.98 o 9 9 0 30.77 33.56 18.29 o 11 9 0 0.23 11.96 16.65 o 13 9 0 0.64 32.71 21.11 o 15 9 0 1.22 -9.78 29.57 o 17 9 0 389.29 361.17 58.85 o 19 9 0 5.82 -4.57 23.09 o 21 9 0 126.98 103.68 39.12 o 23 9 0 197.41 206.95 46.15 o 25 9 0 13.38 69.42 36.57 o 27 9 0 1.94 19.68 32.11 o 0 10 0 28.74 56.07 22.78 o 2 10 0 156.87 134.10 19.25 o 4 10 0 1002.54 1187.55 45.68 o 6 10 0 162.76 220.40 25.37 o 8 10 0 18.00 7.26 15.31 o 10 10 0 228.45 302.63 32.74 o 12 10 0 261.35 224.83 37.23 o 14 10 0 901.24 1160.71 65.00 o 16 10 0 1445.33 1593.12 76.10 o 18 10 0 669.98 676.85 93.45 o 20 10 0 10.05 53.16 42.38 o 22 10 0 6.69 48.24 56.09 o 24 10 0 0.56 -38.96 39.99 o 1 11 0 680.50 795.90 49.69 o 3 11 0 1166.15 1270.26 45.53 o 5 11 0 9.15 -0.58 12.29 o 7 11 0 539.22 550.20 38.12 o 9 11 0 251.52 309.90 42.90 o 11 11 0 196.96 182.84 26.77 o 13 11 0 154.53 199.01 29.26 o 15 11 0 0.54 11.86 25.35 o 17 11 0 53.33 75.76 31.23 o 19 11 0 0.01 -4.54 28.22 o 21 11 0 0.44 64.76 35.19 o 23 11 0 0.28 4.62 32.67 o 0 12 0 897.32 1087.91 172.79 o 2 12 0 160.20 278.04 33.87 o 4 12 0 170.21 176.13 31.48 o 6 12 0 488.69 616.21 43.33 o 8 12 0 295.17 369.63 34.48 o 10 12 0 226.35 208.70 34.11 o 12 12 0 212.37 224.07 30.11 o 14 12 0 54.98 41.25 29.10 o 16 12 0 2.00 -24.19 24.19 o 18 12 0 21.24 30.99 29.31 o 20 12 0 98.23 87.83 36.15 o 1 13 0 65.77 84.25 23.21 o 3 13 0 24.98 38.31 27.43 o 5 13 0 43.83 81.40 24.01 o 7 13 0 25.87 7.71 16.40 o 9 13 0 13.33 -16.17 16.17 o 11 13 0 4.15 72.43 29.33 o 13 13 0 6.20 -2.65 48.44 o 15 13 0 36.80 46.45 24.34 o 0 14 0 101.81 138.40 33.24 o 2 14 0 5.26 -26.03 26.03 o 4 14 0 0.06 44.96 23.47 o 6 14 0 76.80 138.17 34.76 o 8 14 0 213.90 271.43 40.90 o 10 14 0 211.60 301.60 50.82 o -35 1 1 457.98 659.71 108.96 o -33 1 1 15.52 33.18 47.71 o -31 1 1 2.03 -17.68 40.23 o -29 1 1 30.12 35.14 46.93 o -27 1 1 790.17 782.26 99.61 o -25 1 1 5877.51 6115.51 211.23 o -23 1 1 223.72 224.21 49.49 o -21 1 1 3863.77 3955.47 199.35 o -19 1 1 79.98 91.11 29.99 o -17 1 1 3749.26 3472.01 205.58 o -15 1 1 6549.84 5657.66 336.67 o -13 1 1 1353.86 1225.74 83.12 o -11 1 1 7305.15 7387.23 263.44 o -9 1 1 2458.66 2411.88 77.63 o -7 1 1 4932.10 5147.75 77.85 o -5 1 1 26406.82 27344.13 478.52 o -3 1 1 1354.20 1363.65 16.38 o -1 1 1 4989.75 4761.32 48.75 o 1 1 1 4021.80 3368.77 38.66 o 3 1 1 31742.77 32706.61 534.97 o 5 1 1 1353.58 1389.78 33.75 o 7 1 1 1906.81 2052.73 48.44 o 9 1 1 1211.86 1215.31 43.65 o 11 1 1 28641.69 28637.61 737.31 o 13 1 1 4980.46 5115.35 129.39 o 15 1 1 5354.05 5808.53 226.72 o 17 1 1 6810.84 6878.45 256.89 o 19 1 1 978.49 1024.08 83.50 o 21 1 1 116.92 220.95 58.03 o 23 1 1 1283.44 1488.59 107.03 o 25 1 1 161.82 163.03 60.91 o 27 1 1 726.15 924.52 118.41 o 29 1 1 1291.85 1708.04 166.12 o 31 1 1 112.33 214.53 87.14 o 33 1 1 127.98 140.41 73.20 o -34 2 1 430.78 212.05 99.97 o -32 2 1 684.48 631.24 142.16 o -30 2 1 857.95 803.24 166.32 o -28 2 1 1475.27 1625.45 122.79 o -26 2 1 576.74 468.00 70.25 o -24 2 1 10.79 -26.43 37.10 o -22 2 1 2290.20 1969.19 184.63 o -20 2 1 3328.07 3387.29 235.85 o -18 2 1 23546.18 22781.84 946.51 o -16 2 1 4195.12 3786.41 176.72 o -14 2 1 19140.46 18569.29 988.68 o -12 2 1 24.31 61.25 18.44 o -10 2 1 3143.77 2705.48 142.66 o -8 2 1 10291.74 10234.46 357.78 o -6 2 1 9905.24 8982.92 318.90 o -4 2 1 81542.38 86452.20 3390.15 o -2 2 1 147601.03 169771.19 4489.22 o 0 2 1 8314.86 7836.09 93.25 o 2 2 1 102.95 74.91 5.77 o 4 2 1 1775.18 1713.53 44.14 o 6 2 1 31479.86 27861.92 976.49 o 8 2 1 35341.80 31894.66 1084.99 o 10 2 1 3493.05 3313.82 84.94 o 12 2 1 30249.89 30500.12 713.26 o 14 2 1 8809.76 9982.31 241.97 o 16 2 1 901.14 950.99 64.72 o 18 2 1 661.22 605.18 59.18 o 20 2 1 5477.76 5546.36 369.96 o 22 2 1 2342.16 2818.85 148.60 o 24 2 1 4087.97 4552.13 271.73 o 26 2 1 1918.92 2437.47 149.94 o 28 2 1 6.75 -1.92 46.47 o 30 2 1 55.60 87.76 68.24 o 32 2 1 358.40 473.67 143.04 o -33 3 1 359.11 126.51 126.13 o -31 3 1 434.10 266.86 120.88 o -29 3 1 8.06 1.81 42.29 o -27 3 1 2363.69 2550.93 212.76 o -25 3 1 2926.51 3064.91 211.54 o -23 3 1 6177.79 6131.66 416.49 o -21 3 1 37.94 24.82 33.80 o -19 3 1 466.90 385.00 62.18 o -17 3 1 4819.79 5087.70 225.19 o -15 3 1 73.60 144.22 25.57 o -13 3 1 14080.18 12731.38 758.25 o -11 3 1 7786.33 7241.85 385.53 o -9 3 1 21399.10 19780.28 745.63 o -7 3 1 4247.81 3767.79 81.32 o -5 3 1 2329.96 2144.80 37.23 o -3 3 1 23036.46 23061.17 427.40 o -1 3 1 28861.36 27684.16 489.19 o 1 3 1 5284.79 4395.84 57.94 o 3 3 1 40992.12 35849.07 1322.60 o 5 3 1 12235.86 10576.18 193.39 o 7 3 1 4476.96 4119.09 155.10 o 9 3 1 7.06 13.80 13.48 o 11 3 1 9915.29 9371.19 213.49 o 13 3 1 679.86 548.60 45.40 o 15 3 1 10498.01 9629.24 258.27 o 17 3 1 8360.95 8425.82 224.60 o 19 3 1 3507.45 3566.50 180.72 o 21 3 1 3654.90 3528.85 169.38 o 23 3 1 292.49 334.94 67.46 o 25 3 1 1000.16 1155.95 112.69 o 27 3 1 430.24 487.30 87.55 o 29 3 1 2907.73 3323.06 252.89 o 31 3 1 591.82 434.65 99.26 o 33 3 1 374.34 261.80 86.88 o -34 4 1 744.41 676.37 322.70 o -32 4 1 3.65 -32.12 44.17 o -30 4 1 180.43 168.18 65.26 o -28 4 1 1266.48 1360.24 164.05 o -26 4 1 422.73 469.30 63.92 o -24 4 1 5.54 -4.52 26.12 o -22 4 1 2385.23 2240.22 280.93 o -20 4 1 82.89 111.93 31.76 o -18 4 1 61.12 76.89 28.10 o -16 4 1 12548.37 12523.00 701.19 o -14 4 1 1866.49 2130.40 79.59 o -12 4 1 76.89 99.83 30.35 o -10 4 1 3520.20 3159.30 148.20 o -8 4 1 6191.73 6637.36 159.38 o -6 4 1 33104.30 33928.98 722.63 o -4 4 1 2022.41 2473.49 33.66 o -2 4 1 681.43 529.92 19.19 o 0 4 1 16406.12 15909.00 192.83 o 2 4 1 1191.41 1230.46 24.44 o 4 4 1 684.06 599.40 19.78 o 6 4 1 660.30 780.46 30.38 o 8 4 1 11248.88 10162.17 152.18 o 10 4 1 1045.35 722.22 38.10 o 12 4 1 3988.76 3580.46 135.14 o 14 4 1 51.13 13.07 20.82 o 16 4 1 1811.05 1863.48 95.31 o 18 4 1 16.71 -14.61 27.97 o 20 4 1 6852.56 6739.31 232.09 o 22 4 1 656.92 808.30 78.20 o 24 4 1 985.52 847.07 92.87 o 26 4 1 813.45 852.51 98.93 o 28 4 1 61.35 54.16 49.29 o 30 4 1 253.42 265.85 82.16 o 32 4 1 8.11 82.91 63.28 o -33 5 1 115.71 99.41 54.28 o -31 5 1 2.42 57.07 55.90 o -29 5 1 431.88 562.58 126.42 o -27 5 1 5.76 -30.99 45.49 o -25 5 1 51.70 74.51 40.71 o -23 5 1 297.92 389.00 85.17 o -21 5 1 2100.80 1858.83 139.72 o -19 5 1 15.06 20.83 30.13 o -17 5 1 142.02 158.90 33.03 o -15 5 1 1010.80 1025.57 56.95 o -13 5 1 309.22 454.03 26.68 o -11 5 1 1197.96 1478.16 38.26 o -9 5 1 3868.37 4074.88 82.34 o -7 5 1 685.30 848.01 27.23 o -5 5 1 2408.64 2331.31 32.97 o -3 5 1 362.45 413.08 16.02 o -1 5 1 410.11 368.45 12.75 o 1 5 1 95.71 175.01 12.94 o 3 5 1 3689.43 3536.02 53.16 o 5 5 1 1284.73 1395.09 38.80 o 7 5 1 9331.73 9895.71 165.79 o 9 5 1 587.58 608.69 27.36 o 11 5 1 504.18 441.36 26.83 o 13 5 1 350.14 330.37 33.23 o 15 5 1 52.91 37.36 22.96 o 17 5 1 18.74 41.12 30.63 o 19 5 1 170.72 170.88 48.45 o 21 5 1 394.36 356.21 60.38 o 23 5 1 4710.53 4685.82 187.60 o 25 5 1 24.50 -28.29 59.69 o 27 5 1 7.90 51.29 51.80 o 29 5 1 166.60 138.01 72.93 o 31 5 1 28.20 101.16 84.46 o -32 6 1 102.86 105.57 61.48 o -30 6 1 364.74 309.51 83.82 o -28 6 1 19.18 20.25 41.90 o -26 6 1 548.33 574.50 107.29 o -24 6 1 1004.17 1028.05 84.98 o -22 6 1 2444.40 2752.75 133.21 o -20 6 1 2398.52 2261.97 116.35 o -18 6 1 119.25 227.96 36.26 o -16 6 1 3554.26 3610.75 122.13 o -14 6 1 330.33 402.58 28.72 o -12 6 1 1137.98 1105.50 34.64 o -10 6 1 908.46 896.48 37.19 o -8 6 1 488.70 531.78 21.94 o -6 6 1 1745.78 1411.37 30.83 o -4 6 1 1150.64 1245.99 23.36 o -2 6 1 1968.49 1622.58 38.94 o 0 6 1 485.77 626.65 18.53 o 2 6 1 2.58 36.80 12.50 o 4 6 1 69.48 55.82 13.11 o 6 6 1 101.14 135.74 16.25 o 8 6 1 31.43 86.19 17.14 o 10 6 1 1177.96 1089.37 51.85 o 12 6 1 403.76 384.25 28.95 o 14 6 1 544.89 654.36 43.27 o 16 6 1 447.48 461.66 42.87 o 18 6 1 557.03 597.67 59.06 o 20 6 1 44.92 58.95 37.09 o 22 6 1 280.83 264.68 63.89 o 24 6 1 254.80 256.18 65.01 o 26 6 1 214.93 243.84 68.13 o 28 6 1 173.01 211.61 84.99 o 30 6 1 92.97 91.36 64.04 o -31 7 1 48.13 3.53 43.62 o -29 7 1 8.75 41.47 47.96 o -27 7 1 134.74 82.56 40.55 o -25 7 1 16.24 12.73 29.68 o -23 7 1 4.31 5.61 26.35 o -21 7 1 637.38 744.24 76.61 o -19 7 1 38.97 79.16 24.91 o -17 7 1 49.75 28.15 22.25 o -15 7 1 72.55 106.67 25.52 o -13 7 1 464.21 371.35 36.87 o -11 7 1 34.51 65.04 25.24 o -9 7 1 738.53 847.83 27.73 o -7 7 1 733.99 807.74 26.72 o -5 7 1 3395.95 3710.46 56.34 o -3 7 1 716.12 800.08 29.54 o -1 7 1 244.54 249.73 13.69 o 1 7 1 64.36 126.73 16.64 o 3 7 1 2472.18 2432.66 47.98 o 5 7 1 485.59 611.25 22.62 o 7 7 1 133.24 198.85 19.21 o 9 7 1 133.42 116.18 25.79 o 11 7 1 1012.13 1180.53 54.41 o 13 7 1 3.09 9.44 19.61 o 15 7 1 1079.80 1128.39 59.37 o 17 7 1 1268.14 1367.18 61.68 o 19 7 1 124.21 199.45 36.86 o 21 7 1 645.99 528.09 48.44 o 23 7 1 485.23 555.46 78.58 o 25 7 1 152.38 236.34 65.23 o 27 7 1 39.35 44.07 48.02 o 29 7 1 188.60 294.96 81.09 o -28 8 1 282.21 296.80 99.06 o -26 8 1 138.67 134.37 44.40 o -24 8 1 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