#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209650.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_2209650_Fobs loop_ _publ_author_name 'Pan, Tian-Tian' 'Liu, Jia-Geng' 'Xu, Duan-Jun' _publ_section_title ; Bis(4-hydroxybenzoato-\kO)bis(1,10-phenanthroline-\k^2^N,N')cadmium(II) dihydrate ; _journal_coeditor_code SG2036 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1597 _journal_page_last m1599 _journal_volume 62 _journal_year 2006 _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 99.416 _cell_angle_gamma 90.000 _cell_length_a 23.1578 _cell_length_b 9.3987 _cell_length_c 16.8019 _exptl_crystal_F_000 1592.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file sg2036Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 459.37 _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 4 0 0 44087.95 50038.11 781.09 o 6 0 0 1516.61 632.03 18.90 o 8 0 0 24378.95 23652.53 333.10 o 10 0 0 15083.14 15839.95 227.18 o 12 0 0 8622.60 8176.34 122.32 o 14 0 0 19699.84 20056.55 301.20 o 16 0 0 17362.14 16617.55 256.78 o 18 0 0 8142.12 7734.46 141.87 o 20 0 0 4363.54 4123.28 95.81 o 22 0 0 17.15 9.68 28.25 o 24 0 0 2839.17 2685.17 77.68 o 26 0 0 15.84 55.44 40.85 o 28 0 0 267.00 244.88 44.56 o 3 1 0 4501.38 4443.14 38.33 o 5 1 0 45298.70 43552.91 473.89 o 7 1 0 2650.19 2775.65 29.66 o 9 1 0 4636.05 4262.61 45.52 o 11 1 0 3601.98 3734.71 42.79 o 13 1 0 2276.88 2245.08 32.90 o 15 1 0 6742.51 6685.68 77.43 o 17 1 0 5819.57 6013.70 80.97 o 19 1 0 1918.12 1769.78 41.77 o 21 1 0 747.09 767.49 32.89 o 23 1 0 178.96 160.29 28.68 o 25 1 0 2928.08 2743.20 59.01 o 27 1 0 768.18 736.08 36.38 o 29 1 0 200.68 163.63 30.73 o 0 2 0 6982.95 10366.10 209.68 o 2 2 0 201.62 11.19 5.77 o 4 2 0 211016.59 184135.59 2596.55 o 6 2 0 23520.57 23953.26 216.04 o 8 2 0 1872.46 1659.65 21.07 o 10 2 0 41.00 155.61 25.42 o 12 2 0 5450.40 5202.09 56.80 o 14 2 0 65.10 47.59 13.24 o 16 2 0 2.32 14.51 14.37 o 18 2 0 71.11 60.84 14.43 o 20 2 0 1242.70 1212.19 29.92 o 22 2 0 155.56 102.52 25.44 o 24 2 0 67.08 92.25 22.35 o 26 2 0 64.80 42.25 24.58 o 28 2 0 22.87 15.88 21.59 o 1 3 0 15904.74 16251.48 147.21 o 3 3 0 72.19 42.81 15.20 o 5 3 0 44985.11 48332.99 448.82 o 7 3 0 32204.43 34151.85 331.11 o 9 3 0 17855.29 18294.02 167.32 o 11 3 0 10703.72 11049.23 104.29 o 13 3 0 7977.90 8437.60 84.43 o 15 3 0 1136.10 1104.59 30.42 o 17 3 0 8.68 28.47 15.61 o 19 3 0 2055.79 1948.05 44.88 o 21 3 0 2661.40 2657.17 50.11 o 23 3 0 2950.30 2917.66 57.53 o 25 3 0 1113.85 1034.89 40.24 o 27 3 0 147.76 155.79 24.45 o 0 4 0 8001.92 8819.98 183.89 o 2 4 0 10741.37 10239.31 92.58 o 4 4 0 10839.22 10941.98 89.26 o 6 4 0 9003.39 8660.91 75.85 o 8 4 0 3905.45 4692.30 47.24 o 10 4 0 4319.60 4562.23 48.10 o 12 4 0 4325.53 4135.31 46.53 o 14 4 0 5695.02 5831.48 60.59 o 16 4 0 1572.83 1466.81 28.26 o 18 4 0 8070.28 7853.94 88.36 o 20 4 0 3935.55 3809.17 57.24 o 22 4 0 1334.13 1310.13 41.16 o 24 4 0 746.57 814.94 33.53 o 26 4 0 313.26 286.95 26.98 o 28 4 0 132.60 195.11 45.50 o 1 5 0 645.03 728.24 17.26 o 3 5 0 50.66 40.31 9.79 o 5 5 0 4100.92 3885.88 36.27 o 7 5 0 514.98 734.33 15.97 o 9 5 0 65.55 19.75 13.98 o 11 5 0 32.26 34.95 11.39 o 13 5 0 243.45 222.38 20.82 o 15 5 0 2425.88 2550.99 43.30 o 17 5 0 58.98 50.12 16.27 o 19 5 0 287.39 313.01 24.16 o 21 5 0 140.87 218.34 38.39 o 23 5 0 186.49 217.14 29.52 o 25 5 0 0.51 17.16 20.79 o 27 5 0 38.02 14.62 22.19 o 0 6 0 5693.24 5630.82 146.77 o 2 6 0 6076.78 6378.97 70.49 o 4 6 0 981.80 797.02 20.19 o 6 6 0 4274.59 4359.50 39.80 o 8 6 0 958.43 789.28 18.75 o 10 6 0 190.91 227.48 19.55 o 12 6 0 709.68 762.02 26.71 o 14 6 0 3484.16 3406.75 64.73 o 16 6 0 2572.67 2544.50 45.89 o 18 6 0 1240.99 1278.11 37.78 o 20 6 0 95.54 191.74 30.56 o 22 6 0 203.04 189.93 21.43 o 24 6 0 115.04 99.58 23.07 o 1 7 0 6632.82 6622.54 73.24 o 3 7 0 3561.72 3620.58 37.40 o 5 7 0 7017.33 7123.72 91.36 o 7 7 0 2376.22 2263.56 52.34 o 9 7 0 7793.01 7674.72 123.88 o 11 7 0 9245.61 8990.15 125.91 o 13 7 0 2957.15 3097.69 48.03 o 15 7 0 1064.69 1050.46 28.91 o 17 7 0 465.40 561.39 28.94 o 19 7 0 1584.69 1608.26 47.68 o 21 7 0 346.77 333.66 25.83 o 23 7 0 514.75 592.22 29.64 o 0 8 0 1845.36 1850.71 92.84 o 2 8 0 74.00 80.45 10.12 o 4 8 0 1259.10 1292.05 20.33 o 6 8 0 913.29 951.37 38.41 o 8 8 0 75.37 67.38 18.63 o 10 8 0 237.07 309.97 20.60 o 12 8 0 179.93 237.27 36.17 o 14 8 0 1474.89 1381.39 33.24 o 16 8 0 690.87 664.96 39.21 o 18 8 0 291.60 265.11 44.49 o 20 8 0 233.92 202.56 35.97 o 22 8 0 45.48 55.04 26.90 o 1 9 0 166.07 162.09 15.62 o 3 9 0 261.03 211.52 24.47 o 5 9 0 973.14 1009.21 21.64 o 7 9 0 1834.05 1809.25 54.29 o 9 9 0 1100.22 1111.76 37.41 o 11 9 0 50.37 47.26 13.06 o 13 9 0 54.01 75.44 16.24 o 15 9 0 137.05 152.90 20.22 o 17 9 0 1.68 -0.86 16.87 o 19 9 0 10.28 13.79 18.24 o 0 10 0 1323.00 1355.60 40.25 o 2 10 0 813.63 787.04 32.38 o 4 10 0 610.71 542.92 27.98 o 6 10 0 245.13 273.01 17.40 o 8 10 0 463.00 470.47 24.99 o 10 10 0 1074.93 1061.46 54.68 o 12 10 0 258.09 239.57 28.17 o 14 10 0 590.23 544.52 23.05 o 16 10 0 532.91 532.47 45.32 o 1 11 0 117.26 117.25 12.12 o 3 11 0 46.32 29.47 8.99 o 5 11 0 102.22 81.62 18.38 o 7 11 0 239.19 228.43 34.86 o 9 11 0 236.23 227.63 18.09 o 11 11 0 117.55 122.50 17.13 o 0 12 0 23.99 60.08 29.26 o 2 12 0 0.01 -1.93 21.70 o 4 12 0 0.85 16.81 22.49 o -29 1 1 526.60 578.97 39.54 o -27 1 1 173.97 146.55 35.87 o -25 1 1 57.24 73.54 26.13 o -23 1 1 313.60 289.22 28.13 o -21 1 1 2110.82 1956.87 62.07 o -19 1 1 1003.54 1027.92 31.51 o -17 1 1 6411.94 6056.55 76.98 o -15 1 1 5654.86 5720.86 68.44 o -13 1 1 5542.89 4610.68 50.59 o -11 1 1 4822.08 4986.99 58.11 o -9 1 1 20270.51 19271.07 190.02 o -7 1 1 1115.37 692.72 16.03 o -5 1 1 2798.62 5003.27 45.08 o -3 1 1 62133.44 43260.84 457.84 o 3 1 1 33229.66 43033.80 370.33 o 5 1 1 2437.80 1579.87 19.22 o 7 1 1 4635.34 4655.53 45.85 o 9 1 1 8200.91 9206.99 91.78 o 11 1 1 7181.42 6431.03 66.14 o 13 1 1 4498.23 4744.56 51.30 o 15 1 1 5261.45 4987.06 60.77 o 17 1 1 7184.74 6908.62 85.46 o 19 1 1 667.36 651.35 53.40 o 21 1 1 8531.65 7987.65 92.28 o 23 1 1 24.10 19.01 16.28 o 25 1 1 1269.95 1238.65 39.80 o 27 1 1 160.23 233.78 30.39 o 29 1 1 278.33 274.51 27.81 o -28 2 1 699.15 683.63 35.97 o -26 2 1 1237.19 1251.56 38.44 o -24 2 1 3490.30 3216.44 62.40 o -22 2 1 5486.02 5160.96 77.59 o -20 2 1 3967.29 3730.45 66.85 o -18 2 1 1563.02 1541.77 38.39 o -16 2 1 11294.64 10766.24 122.43 o -14 2 1 7861.46 7305.48 77.57 o -12 2 1 2885.79 2950.43 36.05 o -10 2 1 16539.74 15957.36 161.55 o -8 2 1 57342.12 60025.68 722.16 o -6 2 1 88729.42 83836.71 1085.49 o -4 2 1 196062.06 163455.31 2227.66 o -2 2 1 43798.30 41604.55 558.55 o 0 2 1 2155.06 1903.53 19.77 o 2 2 1 4200.35 4126.71 32.57 o 4 2 1 1045.15 1210.87 15.72 o 6 2 1 10601.55 10292.73 87.66 o 8 2 1 31937.40 33750.28 325.45 o 10 2 1 22280.77 22134.02 283.02 o 12 2 1 6243.17 6020.10 60.42 o 14 2 1 6441.47 6095.43 59.34 o 16 2 1 10777.04 10531.32 107.66 o 18 2 1 259.93 231.22 16.48 o 20 2 1 1561.89 1676.48 33.86 o 22 2 1 1202.56 1211.29 35.85 o 24 2 1 820.90 838.49 36.46 o 26 2 1 2720.55 2584.76 55.78 o 28 2 1 772.77 780.00 37.82 o -27 3 1 144.70 151.54 25.58 o -25 3 1 148.19 131.58 25.86 o -23 3 1 907.88 879.59 34.18 o -21 3 1 1577.01 1615.00 36.34 o -19 3 1 2738.55 2705.23 43.94 o -17 3 1 573.52 586.09 21.24 o -15 3 1 2432.81 2442.23 32.85 o -13 3 1 13.84 34.26 10.52 o -11 3 1 3425.26 3591.56 36.80 o -9 3 1 16051.75 18735.18 172.09 o -7 3 1 2856.44 2641.73 31.74 o -5 3 1 3062.27 3285.33 33.82 o -3 3 1 724.39 500.44 11.34 o -1 3 1 8013.65 7644.44 65.33 o 1 3 1 8395.49 8374.47 72.87 o 3 3 1 8921.11 9208.54 72.70 o 5 3 1 19.22 169.68 8.95 o 7 3 1 435.10 461.70 13.71 o 9 3 1 2925.56 2879.67 36.05 o 11 3 1 7415.12 7639.68 71.84 o 13 3 1 18.76 9.16 11.85 o 15 3 1 1280.52 1291.94 25.22 o 17 3 1 112.48 110.43 15.44 o 19 3 1 855.97 851.07 28.96 o 21 3 1 396.48 422.36 24.80 o 23 3 1 627.58 664.65 53.94 o 25 3 1 13.15 20.41 20.37 o 27 3 1 192.46 161.73 28.90 o -28 4 1 339.67 273.34 30.55 o -26 4 1 244.04 249.08 29.16 o -24 4 1 78.85 62.46 22.75 o -22 4 1 276.78 331.12 25.62 o -20 4 1 2309.74 2265.87 43.18 o -18 4 1 1291.97 1349.44 39.99 o -16 4 1 1932.46 1864.64 37.47 o -14 4 1 104.95 176.58 29.90 o -12 4 1 10719.56 10022.80 95.36 o -10 4 1 22203.94 22656.96 222.66 o -8 4 1 12672.32 12709.82 111.85 o -6 4 1 4968.99 6202.42 59.18 o -4 4 1 8876.27 8852.15 73.89 o -2 4 1 6074.54 6628.43 61.93 o 0 4 1 1341.32 1324.92 15.60 o 2 4 1 6342.45 5784.42 54.91 o 4 4 1 6147.13 6644.67 59.71 o 6 4 1 242.14 626.81 19.24 o 8 4 1 368.97 423.00 13.03 o 10 4 1 1134.20 869.08 27.52 o 12 4 1 5179.99 5441.59 62.37 o 14 4 1 712.61 797.34 20.34 o 16 4 1 137.55 118.44 18.31 o 18 4 1 114.34 115.47 18.07 o 20 4 1 358.35 394.34 24.87 o 22 4 1 464.40 492.48 25.12 o 24 4 1 73.45 85.71 20.96 o 26 4 1 390.70 331.46 31.07 o -27 5 1 769.70 821.00 51.86 o -25 5 1 426.05 485.71 38.83 o -23 5 1 500.21 502.24 30.25 o -21 5 1 1551.84 1640.34 40.67 o -19 5 1 2421.17 2420.21 50.74 o -17 5 1 5445.83 5569.51 86.29 o -15 5 1 16195.60 16489.87 174.07 o -13 5 1 9268.59 9188.01 92.27 o -11 5 1 9123.89 9702.07 95.60 o -9 5 1 2495.87 2456.94 31.49 o -7 5 1 1425.33 1380.97 36.02 o -5 5 1 11965.60 11967.24 108.50 o -3 5 1 24711.44 26189.73 276.31 o -1 5 1 20275.93 20796.24 186.55 o 1 5 1 13633.18 13476.90 114.94 o 3 5 1 16477.19 16356.15 149.45 o 5 5 1 4889.25 4670.78 56.17 o 7 5 1 9361.25 9119.19 82.83 o 9 5 1 1981.80 2111.56 30.72 o 11 5 1 1257.66 1166.56 20.46 o 13 5 1 1015.73 1090.42 23.78 o 15 5 1 5758.88 5748.76 69.53 o 17 5 1 2861.73 2938.50 53.94 o 19 5 1 1775.35 1802.78 35.13 o 21 5 1 1124.58 1216.36 34.43 o 23 5 1 374.76 460.15 29.38 o 25 5 1 216.48 293.35 28.92 o -26 6 1 520.35 571.46 84.02 o -24 6 1 33.55 21.12 20.54 o -22 6 1 300.40 299.99 26.81 o -20 6 1 1107.71 1103.96 38.08 o -18 6 1 1770.50 1805.21 38.10 o -16 6 1 172.57 229.53 18.32 o -14 6 1 41.58 91.41 22.57 o -12 6 1 3.81 3.93 12.04 o -10 6 1 1334.28 1173.59 23.17 o -8 6 1 905.00 1072.62 39.78 o -6 6 1 289.73 245.02 11.90 o -4 6 1 7163.17 7440.68 92.40 o -2 6 1 6299.26 6311.26 94.75 o 0 6 1 1670.46 1561.12 19.30 o 2 6 1 7257.17 7530.22 75.24 o 4 6 1 2163.97 1950.21 25.68 o 6 6 1 2883.11 2867.44 27.83 o 8 6 1 215.22 279.06 15.31 o 10 6 1 5972.80 5866.34 67.84 o 12 6 1 9780.31 9779.35 124.87 o 14 6 1 4757.30 4732.27 73.25 o 16 6 1 2530.38 2600.93 41.02 o 18 6 1 188.43 180.10 20.87 o 20 6 1 864.35 860.55 46.55 o 22 6 1 384.84 389.53 33.70 o 24 6 1 70.91 37.43 19.48 o -23 7 1 3.34 16.67 21.64 o -21 7 1 9.08 12.62 21.13 o -19 7 1 85.30 73.96 20.52 o -17 7 1 251.78 323.67 22.70 o -15 7 1 171.36 140.53 18.88 o -13 7 1 9.54 15.65 15.48 o -11 7 1 1047.33 1047.12 37.13 o -9 7 1 31.60 26.65 11.31 o -7 7 1 716.46 761.50 20.06 o -5 7 1 144.43 139.50 13.09 o -3 7 1 43.64 30.95 7.76 o -1 7 1 9.41 8.56 8.23 o 1 7 1 9.27 31.00 14.52 o 3 7 1 1858.87 1882.74 34.22 o 5 7 1 104.90 148.28 11.95 o 7 7 1 145.01 165.04 11.99 o 9 7 1 634.15 620.48 39.47 o 11 7 1 584.15 558.68 25.77 o 13 7 1 2.52 12.12 18.66 o 15 7 1 251.61 238.03 28.86 o 17 7 1 25.64 0.09 15.46 o 19 7 1 66.25 69.33 20.08 o 21 7 1 0.07 9.52 16.81 o 23 7 1 46.17 66.76 20.51 o -22 8 1 990.13 1077.60 52.77 o -20 8 1 200.43 221.08 31.52 o -18 8 1 7.72 20.66 19.74 o -16 8 1 137.74 152.62 19.00 o -14 8 1 347.33 316.58 20.90 o -12 8 1 994.47 924.94 26.56 o -10 8 1 740.00 776.54 22.41 o -8 8 1 2562.81 2458.71 44.71 o -6 8 1 2828.70 2822.22 75.68 o -4 8 1 959.25 955.46 17.84 o -2 8 1 1300.78 1240.41 24.67 o 0 8 1 598.59 533.64 20.39 o 2 8 1 2146.18 1907.84 28.43 o 4 8 1 739.17 786.66 20.57 o 6 8 1 4024.18 3533.64 80.47 o 8 8 1 6665.64 6702.78 87.52 o 10 8 1 2952.08 2646.24 39.91 o 12 8 1 1741.55 1739.36 38.87 o 14 8 1 260.52 293.63 20.66 o 16 8 1 554.35 613.72 30.47 o 18 8 1 233.08 275.69 27.45 o 20 8 1 314.06 314.62 27.21 o 22 8 1 677.45 797.74 42.34 o -19 9 1 317.30 315.28 25.28 o -17 9 1 624.14 620.20 39.78 o -15 9 1 465.87 497.35 48.16 o -13 9 1 948.54 872.42 25.65 o -11 9 1 691.09 683.82 21.64 o -9 9 1 707.83 683.85 32.14 o -7 9 1 815.38 787.58 29.49 o -5 9 1 1168.22 1124.50 23.49 o -3 9 1 1602.52 1542.45 24.46 o -1 9 1 452.28 411.17 14.78 o 1 9 1 846.28 824.33 32.12 o 3 9 1 3300.14 3187.10 42.65 o 5 9 1 3335.98 3214.02 39.45 o 7 9 1 2555.23 2383.08 47.21 o 9 9 1 425.33 454.41 28.23 o 11 9 1 1692.00 1624.82 32.41 o 13 9 1 823.97 845.03 31.53 o 15 9 1 578.82 588.97 30.03 o 17 9 1 559.06 626.97 31.72 o 19 9 1 465.76 516.39 30.49 o -16 10 1 78.83 62.53 19.90 o -14 10 1 261.44 298.17 20.69 o -12 10 1 3.46 22.03 23.99 o -10 10 1 49.71 57.83 20.05 o -8 10 1 49.08 66.05 15.80 o -6 10 1 146.98 195.40 16.46 o -4 10 1 100.47 130.87 19.81 o -2 10 1 73.61 113.88 17.14 o 0 10 1 130.84 137.44 13.03 o 2 10 1 59.68 59.27 13.37 o 4 10 1 1.31 1.96 7.86 o 6 10 1 1.60 18.92 9.31 o 8 10 1 1.83 16.56 13.17 o 10 10 1 81.44 81.92 21.26 o 12 10 1 2.63 2.42 16.13 o 14 10 1 71.74 63.11 17.54 o 16 10 1 52.98 51.57 25.76 o -13 11 1 213.48 175.11 49.48 o -11 11 1 71.97 54.80 15.37 o -9 11 1 38.11 27.53 14.99 o -7 11 1 226.15 236.82 35.03 o -5 11 1 0.42 11.71 12.21 o -3 11 1 11.54 18.50 15.77 o -1 11 1 780.21 729.95 24.95 o 1 11 1 964.60 882.80 32.77 o 3 11 1 408.93 430.43 19.31 o 5 11 1 7.17 8.93 12.41 o 7 11 1 258.36 268.21 37.00 o 9 11 1 17.15 28.96 20.24 o 11 11 1 59.11 41.00 19.28 o -4 12 1 84.93 89.30 25.23 o -2 12 1 480.64 527.66 35.21 o 0 12 1 171.54 222.26 30.15 o 2 12 1 127.83 94.16 27.60 o 4 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