#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/85/2228511.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_2228511_Fobs loop_ _publ_author_name 'Zheng, Junjia' 'Jin, Hongxiao' 'Ge, Hongliang' _publ_section_title ; Bis(2,6-dihydroxybenzoato-\k^2^O^1^,O^1'^)(nitrato-\k^2^O,O')bis(1,10-phenanthroline-\k^2^N,N')gadolinium(III) ; _journal_coeditor_code PK2280 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1614 _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 127.445 _cell_angle_gamma 90.000 _cell_length_a 11.1623 _cell_length_b 26.7666 _cell_length_c 14.2979 _exptl_crystal_F_000 1764.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file pk2280Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 113 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 400.93 _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 2 0 0 790.38 946.80 31.55 o 3 0 0 3849.03 4007.13 59.27 o 4 0 0 740.73 709.64 48.91 o 5 0 0 4719.89 4587.55 157.66 o 6 0 0 12469.88 12527.74 260.03 o 7 0 0 7734.20 8391.28 255.90 o 8 0 0 5726.34 5848.87 227.74 o 9 0 0 4806.41 4695.53 196.82 o 10 0 0 31.54 -19.86 82.37 o 2 1 0 58425.01 57700.60 498.79 o 3 1 0 14414.46 14265.04 73.10 o 4 1 0 49521.79 49276.63 563.33 o 5 1 0 659.22 507.86 88.46 o 6 1 0 337.88 412.75 82.73 o 7 1 0 21.37 54.92 85.24 o 8 1 0 504.09 525.61 88.46 o 9 1 0 1076.35 1162.58 107.31 o 10 1 0 345.24 393.42 63.02 o 2 2 0 5275.25 5371.87 93.33 o 3 2 0 6.39 20.07 29.69 o 4 2 0 5063.12 5527.15 125.22 o 5 2 0 465.29 386.33 34.00 o 6 2 0 477.21 445.62 105.24 o 7 2 0 232.47 280.75 83.23 o 8 2 0 131.75 158.92 62.56 o 9 2 0 1061.62 1066.76 84.75 o 10 2 0 136.37 145.21 57.43 o 1 3 0 10265.60 10960.97 102.25 o 2 3 0 22274.13 22732.25 297.58 o 3 3 0 4013.39 4350.40 137.96 o 4 3 0 12781.59 13157.28 163.29 o 5 3 0 5503.38 5799.57 84.56 o 6 3 0 239.58 244.61 37.81 o 7 3 0 265.27 295.13 65.22 o 8 3 0 480.46 491.28 69.07 o 9 3 0 588.16 634.60 81.73 o 10 3 0 440.44 464.48 82.51 o 1 4 0 15130.48 15460.91 140.07 o 2 4 0 282.40 381.95 23.41 o 3 4 0 53.16 76.78 27.81 o 4 4 0 11072.44 11208.48 124.93 o 5 4 0 1352.14 1260.52 32.99 o 6 4 0 6072.22 6200.63 72.26 o 7 4 0 7893.00 7895.42 152.97 o 8 4 0 5314.36 5484.12 177.65 o 9 4 0 3804.04 4001.37 160.69 o 10 4 0 777.95 748.45 83.19 o 1 5 0 18417.03 19055.90 94.15 o 2 5 0 17243.83 17423.80 134.85 o 3 5 0 45115.85 43747.46 257.93 o 4 5 0 31227.07 30306.72 189.57 o 5 5 0 7588.01 7247.68 82.38 o 6 5 0 404.89 380.01 31.68 o 7 5 0 15.08 33.04 31.00 o 8 5 0 508.43 537.38 79.00 o 9 5 0 3489.11 3487.79 114.74 o 10 5 0 2235.32 2177.80 91.00 o 0 6 0 23729.85 23839.74 176.52 o 1 6 0 31009.83 30383.51 269.55 o 2 6 0 117.15 130.76 14.26 o 3 6 0 120.94 125.92 26.66 o 4 6 0 2897.01 2954.67 46.93 o 5 6 0 4564.96 4677.43 63.80 o 6 6 0 4417.05 4383.06 52.36 o 7 6 0 836.87 815.58 36.56 o 8 6 0 913.04 950.23 68.31 o 9 6 0 684.08 702.98 66.01 o 10 6 0 320.13 299.52 64.00 o 1 7 0 2155.22 2219.32 35.10 o 2 7 0 65.97 74.19 16.56 o 3 7 0 2498.64 2555.53 42.23 o 4 7 0 4724.61 4941.57 111.26 o 5 7 0 264.69 267.84 31.27 o 6 7 0 58.12 77.20 33.27 o 7 7 0 12.69 41.27 45.14 o 8 7 0 66.57 54.86 47.50 o 9 7 0 745.60 697.81 72.14 o 10 7 0 105.18 72.44 78.56 o 0 8 0 14996.97 14482.25 160.19 o 1 8 0 8254.18 8511.05 91.36 o 2 8 0 11724.21 11862.63 105.37 o 3 8 0 992.14 1189.01 36.29 o 4 8 0 2973.28 3122.46 47.66 o 5 8 0 4911.40 5073.39 74.93 o 6 8 0 977.73 1046.06 45.58 o 7 8 0 7860.92 7803.43 129.24 o 8 8 0 3122.65 3025.10 82.90 o 9 8 0 1371.71 1399.94 80.66 o 10 8 0 361.57 347.27 85.02 o 1 9 0 11626.63 11741.25 122.50 o 2 9 0 20308.71 20290.21 98.66 o 3 9 0 24064.02 23621.88 173.39 o 4 9 0 11515.49 10826.10 125.65 o 5 9 0 10958.09 10853.76 90.22 o 6 9 0 9066.40 8957.17 92.44 o 7 9 0 470.01 491.93 44.45 o 8 9 0 52.89 29.61 46.64 o 9 9 0 2046.85 2015.10 88.09 o 10 9 0 1792.41 1732.66 102.40 o 0 10 0 18291.17 18481.08 142.90 o 1 10 0 13196.44 13433.62 105.30 o 2 10 0 20955.92 20774.67 88.10 o 3 10 0 11.52 10.16 35.52 o 4 10 0 75.51 129.17 26.94 o 5 10 0 1953.01 1965.88 47.20 o 6 10 0 3197.94 3347.12 75.18 o 7 10 0 1937.61 1919.97 59.53 o 8 10 0 2066.52 2074.01 73.31 o 9 10 0 1050.47 1062.39 88.87 o 10 10 0 181.81 230.29 100.40 o 1 11 0 1851.28 1984.63 30.27 o 2 11 0 1435.47 1548.46 33.45 o 3 11 0 714.55 789.33 27.20 o 4 11 0 761.84 774.86 51.70 o 5 11 0 8.39 16.83 29.32 o 6 11 0 455.11 444.85 39.81 o 7 11 0 493.90 432.34 43.95 o 8 11 0 18.88 20.08 41.47 o 9 11 0 1.35 24.36 74.44 o 0 12 0 13412.38 14088.28 140.32 o 1 12 0 22271.33 22447.98 208.35 o 2 12 0 5592.08 5621.22 83.47 o 3 12 0 530.34 469.43 25.81 o 4 12 0 212.70 204.45 49.37 o 5 12 0 291.28 299.46 47.36 o 6 12 0 1273.35 1309.20 47.73 o 7 12 0 4956.83 4844.39 86.64 o 8 12 0 2589.08 2390.71 83.40 o 9 12 0 1050.60 961.30 90.56 o 1 13 0 1282.99 1142.55 109.76 o 2 13 0 3878.58 3285.32 80.31 o 3 13 0 14410.56 13848.94 219.29 o 4 13 0 17292.10 17021.94 198.80 o 5 13 0 16822.39 16567.10 171.47 o 6 13 0 3803.69 3788.00 86.69 o 7 13 0 60.80 78.38 39.66 o 8 13 0 279.74 271.77 58.41 o 9 13 0 985.22 926.41 89.03 o 0 14 0 16513.98 16391.22 235.13 o 1 14 0 13264.44 13197.15 174.76 o 2 14 0 7241.60 6899.33 191.93 o 3 14 0 453.28 386.19 25.72 o 4 14 0 221.35 197.15 54.81 o 5 14 0 2582.30 2449.89 85.27 o 6 14 0 6778.51 6836.31 118.89 o 7 14 0 6626.31 6664.89 115.33 o 8 14 0 3322.39 3338.19 95.47 o 9 14 0 2127.81 2237.49 108.94 o 1 15 0 672.56 635.84 103.96 o 2 15 0 4350.94 4100.04 100.08 o 3 15 0 5956.67 5703.74 122.66 o 4 15 0 1095.23 1115.61 65.54 o 5 15 0 1276.24 1215.72 80.06 o 6 15 0 4.73 33.80 53.65 o 7 15 0 356.31 367.82 58.63 o 8 15 0 246.71 251.92 59.89 o 9 15 0 308.09 265.19 82.26 o 0 16 0 4152.30 4241.32 147.20 o 1 16 0 1576.65 1684.56 76.38 o 2 16 0 309.65 266.54 36.42 o 3 16 0 25.68 52.33 19.75 o 4 16 0 0.45 27.34 55.88 o 5 16 0 268.24 232.52 64.24 o 6 16 0 6.68 -12.38 51.56 o 7 16 0 19.38 84.22 53.66 o 8 16 0 1124.10 1052.53 73.92 o 9 16 0 106.99 53.89 79.66 o 1 17 0 4678.34 4696.50 108.81 o 2 17 0 14069.26 14376.46 337.77 o 3 17 0 12852.35 12140.58 176.98 o 4 17 0 12043.83 11632.23 196.83 o 5 17 0 6863.63 6581.07 127.38 o 6 17 0 688.80 739.12 61.10 o 7 17 0 396.34 379.73 59.53 o 8 17 0 446.48 351.83 67.47 o 0 18 0 17960.04 18127.54 284.48 o 1 18 0 15109.89 15276.60 360.22 o 2 18 0 6270.85 6511.92 132.16 o 3 18 0 900.79 854.56 56.90 o 4 18 0 379.62 326.48 66.24 o 5 18 0 4561.60 4448.33 111.06 o 6 18 0 7890.02 7819.43 141.49 o 7 18 0 6608.62 6767.59 123.90 o 8 18 0 2891.60 2822.56 99.11 o 1 19 0 1738.62 2052.07 104.77 o 2 19 0 796.66 748.30 23.49 o 3 19 0 2726.14 2674.78 135.81 o 4 19 0 7808.35 7562.98 136.00 o 5 19 0 4650.58 4544.29 113.14 o 6 19 0 1151.46 1320.74 72.72 o 7 19 0 564.85 497.99 65.57 o 8 19 0 3.37 47.12 72.73 o 0 20 0 156.60 147.52 93.57 o 1 20 0 573.67 659.41 74.57 o 2 20 0 103.54 84.99 63.27 o 3 20 0 3170.06 3047.97 146.37 o 4 20 0 901.83 803.29 73.90 o 5 20 0 0.88 -25.13 59.17 o 6 20 0 327.74 294.51 69.10 o 7 20 0 2.15 10.47 55.02 o 8 20 0 111.96 160.17 72.38 o 1 21 0 15.04 86.90 71.58 o 2 21 0 435.77 469.00 75.96 o 3 21 0 4924.02 4942.89 178.27 o 4 21 0 3562.03 3251.80 116.78 o 5 21 0 1235.69 1253.03 79.94 o 6 21 0 27.08 -0.61 65.98 o 7 21 0 28.25 65.90 60.26 o 0 22 0 7949.65 7820.82 233.16 o 1 22 0 11431.21 11481.73 187.78 o 2 22 0 7841.86 8072.88 188.10 o 3 22 0 2505.63 2391.90 146.78 o 4 22 0 47.39 46.84 73.98 o 5 22 0 3317.24 3118.00 106.97 o 6 22 0 4032.99 3926.15 120.30 o 7 22 0 2703.65 2828.03 96.95 o 1 23 0 2026.45 2546.22 151.33 o 2 23 0 3823.63 3872.90 375.22 o 3 23 0 5161.94 5115.10 190.76 o 4 23 0 6580.52 6338.92 161.45 o 5 23 0 2904.24 2664.06 120.91 o 6 23 0 457.33 512.05 79.64 o 7 23 0 0.42 -46.45 76.86 o 0 24 0 3203.77 3044.50 171.81 o 1 24 0 36.85 84.77 73.75 o 2 24 0 14.42 144.58 96.69 o 3 24 0 918.81 876.55 119.47 o 4 24 0 70.28 22.91 75.69 o 5 24 0 49.84 -2.71 77.20 o 6 24 0 628.06 606.90 81.71 o 1 25 0 264.63 234.60 101.15 o 2 25 0 1901.76 2019.54 112.55 o 3 25 0 2523.25 2268.59 152.50 o 4 25 0 786.58 732.81 88.41 o 5 25 0 361.24 286.35 82.66 o 6 25 0 70.66 73.43 85.34 o 0 26 0 2763.44 2767.95 165.72 o 1 26 0 3131.28 3280.97 130.86 o 2 26 0 2143.00 2205.78 118.80 o 3 26 0 259.45 251.41 103.46 o 4 26 0 71.20 112.06 79.79 o 5 26 0 1318.50 1190.47 100.87 o 6 26 0 1876.61 1733.21 193.94 o 1 27 0 1180.89 1175.71 96.59 o 2 27 0 2493.04 2339.34 120.00 o 3 27 0 2867.59 2939.98 169.20 o 4 27 0 3225.50 3373.42 201.51 o 5 27 0 2252.33 1948.01 165.22 o 0 28 0 628.67 688.92 136.58 o 1 28 0 721.96 656.36 91.22 o 2 28 0 926.27 1007.74 108.50 o 3 28 0 228.64 179.44 98.87 o 4 28 0 349.52 405.10 96.64 o 5 28 0 643.75 635.42 101.66 o 1 29 0 19.61 15.26 81.31 o 2 29 0 173.88 191.19 123.35 o 3 29 0 0.68 13.14 82.42 o 4 29 0 1.02 -9.23 78.53 o 0 30 0 1331.55 1110.52 167.52 o 1 30 0 1327.84 1285.60 109.61 o 2 30 0 762.20 880.88 138.18 o 3 30 0 110.02 36.30 97.86 o 1 31 0 528.21 615.44 104.94 o 2 31 0 2732.48 2767.49 178.98 o -11 1 1 541.14 508.30 69.74 o -10 1 1 234.15 316.98 60.63 o -9 1 1 1135.79 1094.23 71.33 o -8 1 1 69.49 60.91 61.20 o -7 1 1 698.37 637.61 48.76 o -6 1 1 1998.89 2039.89 49.28 o -5 1 1 593.53 592.05 33.10 o -4 1 1 48092.03 48385.05 252.33 o -3 1 1 72391.10 69769.19 668.98 o -2 1 1 14154.31 14170.73 75.79 o 1 1 1 266.01 340.00 50.03 o 2 1 1 13614.78 13867.89 94.49 o 3 1 1 23366.39 23001.27 120.92 o 4 1 1 15253.09 15700.77 173.51 o 5 1 1 2720.73 2721.60 99.40 o 6 1 1 257.17 219.82 81.11 o 7 1 1 62.02 63.10 80.41 o 8 1 1 473.82 626.19 106.20 o 9 1 1 829.93 987.19 118.27 o 10 1 1 910.24 865.32 75.15 o -10 2 1 1789.48 1737.69 84.32 o -9 2 1 5617.57 5721.49 114.32 o -8 2 1 8291.12 8650.46 324.62 o -7 2 1 9924.52 9665.49 183.53 o -6 2 1 7029.08 7338.68 72.19 o -5 2 1 13104.01 13335.12 148.77 o -4 2 1 2628.61 2738.91 53.65 o -3 2 1 52.93 110.41 28.61 o -2 2 1 68472.55 66193.90 720.08 o 1 2 1 13595.71 14122.37 94.22 o 2 2 1 22392.45 22745.81 250.25 o 3 2 1 103.73 133.22 29.21 o 4 2 1 9728.53 9746.89 133.97 o 5 2 1 4821.83 4738.13 122.88 o 6 2 1 8539.82 8692.63 213.11 o 7 2 1 8556.46 8517.70 184.49 o 8 2 1 5270.93 5263.69 173.37 o 9 2 1 1294.75 1204.31 92.19 o 10 2 1 36.99 29.76 74.17 o -10 3 1 2800.21 2734.40 96.30 o -9 3 1 2316.16 2266.68 105.45 o -8 3 1 49.26 100.64 64.97 o -7 3 1 1165.19 1160.65 48.20 o -6 3 1 6857.26 6864.57 95.00 o -5 3 1 6088.79 5866.48 71.79 o -4 3 1 23302.60 23300.78 118.67 o -3 3 1 38842.59 38848.12 234.94 o -2 3 1 38760.85 37532.91 364.40 o -1 3 1 601.54 658.48 22.58 o 0 3 1 16127.53 16920.98 101.66 o 1 3 1 2477.81 2774.37 51.13 o 2 3 1 15835.98 15072.17 161.58 o 3 3 1 50800.29 50861.12 371.51 o 4 3 1 24948.83 24568.42 214.61 o 5 3 1 3368.90 3136.49 81.89 o 6 3 1 1839.53 1951.20 105.22 o 7 3 1 258.26 243.42 85.50 o 8 3 1 1896.98 1839.78 122.39 o 9 3 1 2029.79 1900.08 97.30 o 10 3 1 1704.63 1796.55 107.38 o -10 4 1 59.25 58.54 61.84 o -9 4 1 594.72 577.76 85.17 o -8 4 1 1277.18 1339.45 86.64 o -7 4 1 1278.46 1249.29 47.72 o -6 4 1 113.11 89.50 29.36 o -5 4 1 592.50 549.16 46.76 o -4 4 1 286.31 281.37 28.19 o -3 4 1 1925.82 2112.11 34.10 o -2 4 1 2819.44 2830.68 32.17 o -1 4 1 60.39 79.68 7.82 o 0 4 1 22353.25 23769.49 255.94 o 1 4 1 8075.65 8128.76 146.33 o 2 4 1 15552.88 15543.45 154.22 o 3 4 1 1429.59 1523.28 52.36 o 4 4 1 588.10 549.37 21.61 o 5 4 1 4622.81 4657.60 84.69 o 6 4 1 1129.85 1199.21 134.50 o 7 4 1 123.97 122.04 82.88 o 8 4 1 1308.51 1216.84 80.14 o 9 4 1 525.17 458.70 80.21 o -10 5 1 435.27 388.15 61.65 o -9 5 1 1131.37 1058.01 93.82 o -8 5 1 121.18 188.00 58.66 o -7 5 1 410.41 359.09 37.33 o -6 5 1 2208.19 2182.53 101.90 o -5 5 1 4992.71 5002.02 69.45 o -4 5 1 8441.88 8310.22 97.25 o -3 5 1 4972.56 5214.13 64.17 o -2 5 1 151.63 177.25 15.98 o -1 5 1 8911.43 9034.66 68.00 o 0 5 1 3781.71 4165.92 79.22 o 1 5 1 2329.95 2419.38 61.39 o 2 5 1 6863.82 6972.94 91.01 o 3 5 1 6754.60 6978.08 89.74 o 4 5 1 408.84 406.11 18.91 o 5 5 1 469.47 477.69 50.46 o 6 5 1 103.60 121.75 59.44 o 7 5 1 1539.67 1487.73 78.17 o 8 5 1 25.98 40.96 63.03 o 9 5 1 5.16 40.59 53.74 o -10 6 1 1020.13 1004.60 72.20 o -9 6 1 1206.90 1108.07 74.59 o -8 6 1 3951.87 3842.41 86.94 o -7 6 1 8235.16 7879.08 147.14 o -6 6 1 3349.23 3301.05 66.82 o -5 6 1 2121.13 2212.79 45.73 o -4 6 1 1595.71 1688.59 41.28 o -3 6 1 4463.99 4297.22 47.36 o -2 6 1 5931.49 6044.12 35.14 o -1 6 1 58129.92 57016.63 561.54 o 0 6 1 54806.03 54433.08 607.60 o 1 6 1 19087.22 19309.16 113.16 o 2 6 1 1654.09 1583.95 40.27 o 3 6 1 5463.07 5638.68 60.95 o 4 6 1 1599.71 1560.97 50.94 o 5 6 1 7330.74 7096.03 77.79 o 6 6 1 7829.73 7867.92 89.42 o 7 6 1 4202.78 4180.30 114.61 o 8 6 1 4409.46 4552.61 101.67 o 9 6 1 1010.99 1024.08 74.79 o -10 7 1 2224.44 2169.81 94.73 o -9 7 1 916.39 910.56 64.60 o -8 7 1 88.53 95.16 46.21 o -7 7 1 231.46 254.76 46.23 o -6 7 1 4103.04 4074.16 64.26 o -5 7 1 9201.53 8674.13 117.07 o -4 7 1 20222.16 19304.53 109.13 o -3 7 1 33230.27 32702.76 200.57 o -2 7 1 10609.66 10455.08 85.53 o -1 7 1 2424.65 2488.11 35.67 o 0 7 1 11.84 41.31 25.84 o 1 7 1 36675.24 36132.70 251.17 o 2 7 1 31266.63 30997.07 280.52 o 3 7 1 26699.65 26264.79 117.46 o 4 7 1 16835.51 16427.93 137.32 o 5 7 1 9185.20 8728.21 141.54 o 6 7 1 7743.08 7850.52 89.06 o 7 7 1 1023.19 1049.02 66.49 o 8 7 1 2708.83 2682.27 85.79 o 9 7 1 2562.82 2754.75 92.60 o -10 8 1 281.97 333.38 66.06 o -9 8 1 586.64 644.84 58.56 o -8 8 1 1522.38 1517.94 65.63 o -7 8 1 3099.11 3268.31 80.35 o -6 8 1 2769.11 2761.07 56.58 o -5 8 1 23.41 47.01 31.63 o -4 8 1 105.34 170.65 29.33 o -3 8 1 1608.57 1536.56 27.81 o -2 8 1 2954.57 2966.25 47.93 o -1 8 1 19490.41 19538.54 90.44 o 0 8 1 7227.17 7036.13 68.99 o 1 8 1 6217.45 6211.13 63.64 o 2 8 1 12005.86 12303.75 109.23 o 3 8 1 21.45 35.49 22.07 o 4 8 1 1949.98 2034.18 43.95 o 5 8 1 2848.77 2893.60 56.08 o 6 8 1 5413.50 5308.83 77.05 o 7 8 1 262.01 278.71 41.47 o 8 8 1 2506.38 2425.93 89.68 o 9 8 1 492.41 492.21 76.94 o -10 9 1 1.87 -9.64 85.52 o -9 9 1 141.55 125.43 52.01 o -8 9 1 45.11 46.16 45.09 o -7 9 1 104.21 174.00 39.79 o -6 9 1 68.27 72.33 32.96 o -5 9 1 206.69 214.49 30.49 o -4 9 1 187.51 204.44 28.73 o -3 9 1 2347.80 2436.80 35.29 o -2 9 1 687.04 725.20 22.52 o -1 9 1 85.43 97.76 14.68 o 0 9 1 2005.58 1954.63 45.77 o 1 9 1 590.39 542.83 30.34 o 2 9 1 7527.64 8266.58 123.86 o 3 9 1 899.43 1002.95 31.28 o 4 9 1 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