#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/42/2104288.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_2104288_Fobs loop_ _publ_author_name 'Serezhkin, Viktor N.' 'Vologzhanina, Anna V.' 'Serezhkina, Larisa B.' 'Smirnova, Ekaterina S.' 'Grachova, Elena V.' 'Ostrova, Polina V.' 'Antipin, Mikhail Yu.' _publ_section_title ; Crystallochemical formula as a tool for describing metal--ligand complexes -- a pyridine-2,6-dicarboxylate example ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 45 _journal_page_last 53 _journal_volume 65 _journal_year 2009 _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 91.735 _cell_angle_gamma 90.000 _cell_length_a 9.6488 _cell_length_b 18.9547 _cell_length_c 17.8915 _exptl_crystal_F_000 1872.00 _reflns_d_resolution_high 0.7330 _[local]_cod_data_source_file gp5026IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 404.42 _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 1 0 0 73535.20 66663.41 485.93 o 2 0 0 50673.41 54716.45 516.11 o 3 0 0 1433.93 919.99 92.45 o 4 0 0 11793.66 9362.44 214.15 o 5 0 0 10709.83 8173.32 215.29 o 6 0 0 1411.24 1275.76 175.38 o 7 0 0 15404.87 12560.87 299.98 o 8 0 0 4243.48 4815.56 319.26 o 9 0 0 9455.72 8669.74 339.73 o 10 0 0 2325.17 2838.10 302.02 o 11 0 0 3429.97 3898.59 331.60 o 12 0 0 3643.32 3984.29 366.83 o 13 0 0 1615.17 1259.43 290.33 o 1 1 0 13633.78 12194.01 937.10 o 2 1 0 16554.33 15181.04 157.28 o 3 1 0 12364.70 11722.71 136.45 o 4 1 0 25492.15 26425.24 229.65 o 5 1 0 52565.09 46768.14 338.53 o 6 1 0 49845.06 52926.57 389.61 o 7 1 0 13104.57 10659.27 199.08 o 8 1 0 7177.81 6544.72 172.82 o 9 1 0 2117.73 2033.14 129.04 o 10 1 0 135.32 719.91 147.29 o 11 1 0 1966.63 2365.09 210.66 o 12 1 0 2541.35 2389.68 227.45 o 13 1 0 3407.34 3361.45 265.55 o 0 2 0 128191.09 111614.38 1053.74 o 1 2 0 57592.29 69896.16 369.36 o 2 2 0 40720.18 29351.88 218.78 o 3 2 0 3115.24 4034.87 87.33 o 4 2 0 1883.48 2129.36 79.88 o 6 2 0 5690.74 6001.56 148.19 o 7 2 0 9244.30 7678.94 174.37 o 8 2 0 3526.80 4314.77 149.15 o 9 2 0 6429.48 6203.16 208.14 o 10 2 0 7696.15 8127.86 289.97 o 11 2 0 7946.17 8638.83 316.15 o 12 2 0 2495.26 2720.47 237.80 o 13 2 0 2043.39 2327.55 236.63 o 1 3 0 3291.86 3460.97 61.64 o 2 3 0 208.32 397.54 118.24 o 3 3 0 6149.74 5862.12 104.53 o 4 3 0 29722.36 29104.12 258.22 o 5 3 0 58699.20 61218.12 441.93 o 6 3 0 9935.78 9248.61 198.54 o 7 3 0 16183.46 14391.00 287.37 o 8 3 0 2234.60 2221.60 122.62 o 9 3 0 2719.47 2719.43 143.32 o 10 3 0 335.45 526.50 143.20 o 11 3 0 1567.27 2178.11 207.73 o 12 3 0 3528.53 3069.40 262.71 o 13 3 0 2219.39 1700.40 213.32 o 0 4 0 369.19 639.79 84.36 o 1 4 0 13433.41 10974.19 175.37 o 2 4 0 13571.43 13158.61 155.84 o 3 4 0 32211.06 32921.75 243.69 o 4 4 0 8658.74 7921.79 139.33 o 5 4 0 2535.37 3114.35 128.30 o 6 4 0 5254.36 4883.55 136.59 o 7 4 0 5178.07 5060.05 150.10 o 8 4 0 3015.64 3443.09 139.99 o 9 4 0 3017.05 3126.50 148.49 o 10 4 0 3745.49 3772.12 228.12 o 11 4 0 3963.41 3907.68 242.15 o 12 4 0 1134.04 1658.34 198.81 o 2 5 0 115.63 157.17 37.31 o 3 5 0 674.40 1367.08 77.64 o 4 5 0 5194.46 5101.41 119.87 o 5 5 0 5751.28 5390.04 138.28 o 6 5 0 14793.66 14207.43 217.51 o 7 5 0 4752.72 4031.40 139.62 o 8 5 0 1189.06 1449.98 111.54 o 9 5 0 1412.29 1442.09 119.33 o 10 5 0 19.13 118.20 127.83 o 11 5 0 980.31 950.52 169.41 o 12 5 0 1810.18 1756.54 203.47 o 0 6 0 25917.57 24797.12 351.25 o 1 6 0 9033.31 8181.24 117.11 o 2 6 0 8539.54 9755.02 152.28 o 3 6 0 4739.74 4283.56 121.03 o 4 6 0 2724.48 2885.05 103.53 o 5 6 0 8.51 79.75 53.52 o 6 6 0 166.78 449.50 68.26 o 7 6 0 2230.44 2233.52 119.13 o 8 6 0 2276.61 2236.90 129.57 o 9 6 0 609.91 661.48 99.99 o 10 6 0 719.05 928.26 158.45 o 11 6 0 254.08 369.55 142.36 o 12 6 0 499.97 588.12 198.42 o 1 7 0 2769.88 1477.00 66.84 o 2 7 0 8201.51 6061.93 131.05 o 3 7 0 432.68 479.25 61.92 o 4 7 0 4653.62 4442.46 125.59 o 5 7 0 3511.16 2767.93 112.24 o 6 7 0 2118.08 2687.09 195.76 o 7 7 0 284.90 352.97 76.39 o 8 7 0 369.41 300.72 82.29 o 9 7 0 210.53 171.12 84.66 o 10 7 0 3.58 131.29 121.44 o 11 7 0 80.67 169.71 138.03 o 12 7 0 75.91 135.85 179.40 o 0 8 0 953.32 1083.59 89.76 o 1 8 0 21013.86 20781.52 205.21 o 2 8 0 6278.52 7095.88 147.43 o 3 8 0 6020.59 7021.07 158.97 o 4 8 0 3336.34 3231.40 131.58 o 5 8 0 516.35 385.56 67.45 o 6 8 0 623.10 418.06 73.97 o 7 8 0 8.31 32.44 69.05 o 8 8 0 193.77 117.35 83.07 o 9 8 0 464.16 284.24 104.17 o 10 8 0 140.82 169.02 131.65 o 11 8 0 46.45 207.38 165.81 o 12 8 0 76.60 417.77 196.62 o 1 9 0 7259.55 6182.36 127.48 o 2 9 0 280.14 393.00 61.74 o 3 9 0 2066.37 1880.44 106.97 o 4 9 0 30.80 75.46 58.88 o 5 9 0 1519.54 1483.27 96.93 o 6 9 0 96.18 75.64 62.82 o 7 9 0 615.80 422.23 86.81 o 8 9 0 791.21 816.85 105.24 o 9 9 0 1718.85 2065.01 137.73 o 10 9 0 28.58 196.12 133.64 o 11 9 0 3.28 137.68 161.56 o 12 9 0 418.72 311.88 190.39 o 0 10 0 2432.49 1289.99 109.65 o 1 10 0 2319.11 3501.88 109.88 o 2 10 0 89.01 92.68 61.13 o 3 10 0 1672.97 1560.44 104.31 o 4 10 0 810.79 948.32 90.08 o 5 10 0 691.49 705.31 80.95 o 6 10 0 679.89 880.81 89.68 o 7 10 0 2828.54 2596.95 134.62 o 8 10 0 1709.62 1729.79 130.18 o 9 10 0 1600.15 1352.34 125.86 o 10 10 0 216.44 230.28 165.04 o 11 10 0 307.81 165.82 170.81 o 12 10 0 137.15 -187.78 202.30 o 1 11 0 79.01 248.01 58.11 o 2 11 0 3179.89 2537.50 177.49 o 3 11 0 463.14 674.77 83.66 o 4 11 0 4837.58 4024.50 148.55 o 5 11 0 3139.60 3436.69 150.68 o 6 11 0 72.80 136.33 68.18 o 7 11 0 2548.42 2870.64 142.04 o 8 11 0 434.56 374.93 97.08 o 9 11 0 13.80 50.25 91.82 o 10 11 0 6.98 207.75 135.95 o 11 11 0 318.65 483.83 258.71 o 0 12 0 31445.34 29942.24 411.26 o 1 12 0 8830.65 9278.91 170.89 o 2 12 0 8924.53 7603.75 178.78 o 3 12 0 399.74 493.56 78.85 o 4 12 0 770.88 743.67 93.85 o 5 12 0 300.81 284.62 84.21 o 6 12 0 1511.36 1632.45 116.12 o 7 12 0 1931.94 1511.72 122.23 o 8 12 0 2329.21 2293.36 141.72 o 9 12 0 1823.73 1736.32 159.40 o 10 12 0 1906.39 1564.30 300.55 o 11 12 0 651.41 691.42 273.63 o 1 13 0 248.76 463.21 66.22 o 2 13 0 2090.55 2314.57 118.95 o 3 13 0 6445.19 6245.64 175.36 o 4 13 0 11147.89 10112.85 225.12 o 5 13 0 1428.88 1636.29 129.63 o 6 13 0 15332.20 14733.20 259.47 o 7 13 0 4003.71 4155.10 165.47 o 8 13 0 2672.01 3011.37 216.92 o 9 13 0 111.17 96.15 133.22 o 10 13 0 105.20 74.42 223.29 o 11 13 0 970.32 846.09 348.48 o 0 14 0 19449.99 18824.63 356.05 o 1 14 0 10994.87 10834.82 196.87 o 2 14 0 14603.47 13895.44 350.90 o 3 14 0 3484.80 4679.47 252.43 o 4 14 0 88.81 308.61 84.36 o 5 14 0 1549.11 1658.52 133.34 o 6 14 0 717.63 737.00 101.41 o 7 14 0 1817.63 2010.96 153.29 o 8 14 0 1636.60 1195.31 175.00 o 9 14 0 2627.00 2410.48 214.08 o 10 14 0 3284.84 2768.87 360.33 o 11 14 0 2692.40 2806.28 383.53 o 1 15 0 22.63 318.57 70.37 o 2 15 0 3074.98 2796.79 175.41 o 3 15 0 15077.44 16177.70 279.20 o 4 15 0 10864.42 9995.40 233.06 o 5 15 0 14170.18 15242.43 365.11 o 6 15 0 6946.16 6969.26 230.29 o 7 15 0 3541.83 3696.14 269.74 o 8 15 0 792.72 906.95 168.14 o 9 15 0 829.15 1131.19 184.45 o 10 15 0 44.11 361.70 251.76 o 0 16 0 10493.17 10223.23 288.91 o 1 16 0 16774.37 17072.12 255.44 o 2 16 0 8040.84 7340.48 197.39 o 3 16 0 7240.83 9357.56 220.90 o 4 16 0 42.91 663.38 135.78 o 5 16 0 126.22 196.22 124.52 o 6 16 0 1682.57 1364.28 173.49 o 7 16 0 1727.76 1476.39 187.13 o 8 16 0 4038.76 4770.97 262.82 o 9 16 0 2596.51 2362.61 223.81 o 10 16 0 3324.60 3187.43 810.60 o 2 17 0 2357.06 2382.60 179.12 o 3 17 0 6167.58 5733.23 243.63 o 4 17 0 7047.41 7411.09 274.85 o 5 17 0 7758.27 8484.44 300.96 o 6 17 0 4998.37 4881.79 255.24 o 7 17 0 3067.28 3274.42 242.21 o 8 17 0 2369.36 2316.34 224.66 o 9 17 0 501.77 720.56 210.19 o 0 18 0 11434.39 11474.93 384.41 o 1 18 0 10256.64 10952.55 260.47 o 2 18 0 5304.96 4878.33 228.73 o 3 18 0 3273.32 3882.60 224.17 o 4 18 0 37.07 102.08 126.68 o 5 18 0 106.96 313.57 145.87 o 6 18 0 969.63 1095.67 176.14 o 7 18 0 2636.65 1780.62 206.65 o 8 18 0 4966.22 5375.60 283.48 o 9 18 0 2740.41 2569.12 283.05 o 1 19 0 551.88 861.78 118.09 o 2 19 0 2880.90 2852.48 195.38 o 3 19 0 5908.30 5911.37 260.08 o 4 19 0 2889.64 2519.44 209.65 o 5 19 0 2986.77 3220.04 233.23 o 6 19 0 5095.47 5856.86 284.41 o 7 19 0 4017.24 3740.43 258.60 o 8 19 0 1385.43 1733.55 222.79 o 0 20 0 924.09 1025.57 222.56 o 1 20 0 2756.78 2688.54 207.44 o 2 20 0 2399.43 2376.03 187.24 o 3 20 0 1257.91 1593.41 180.73 o 4 20 0 885.44 983.44 169.54 o 5 20 0 215.57 430.83 152.53 o 6 20 0 177.90 81.57 150.13 o 7 20 0 563.09 351.51 165.23 o 8 20 0 1906.47 1393.92 215.71 o 1 21 0 14.36 136.73 130.26 o 2 21 0 1186.63 936.26 200.37 o 3 21 0 1049.98 875.91 162.31 o 4 21 0 1675.00 1236.65 181.83 o 5 21 0 2025.45 1856.92 209.46 o 6 21 0 1854.05 2025.47 220.85 o 7 21 0 1721.80 1816.93 221.35 o 0 22 0 656.87 633.32 278.01 o 1 22 0 812.05 670.43 160.19 o 2 22 0 1850.63 1698.58 234.42 o 3 22 0 177.25 163.38 177.89 o 4 22 0 45.56 395.50 190.40 o 5 22 0 270.93 303.28 160.54 o 6 22 0 125.96 288.81 166.74 o 1 23 0 3.72 158.52 136.99 o 2 23 0 88.38 112.54 251.47 o 3 23 0 154.37 197.63 176.81 o 4 23 0 843.36 780.24 218.44 o 5 23 0 391.20 614.39 212.83 o 6 23 0 1043.32 922.09 236.91 o 0 24 0 525.38 294.07 215.56 o 1 24 0 580.09 307.33 196.24 o 2 24 0 193.42 96.45 170.19 o 3 24 0 109.17 197.72 176.47 o 4 24 0 97.82 117.07 196.05 o 1 25 0 67.48 161.87 174.64 o 2 25 0 0.03 -65.46 232.08 o 3 25 0 50.66 195.96 180.48 o -13 1 1 12.90 -54.49 149.57 o -12 1 1 678.15 763.83 172.21 o -11 1 1 226.76 287.38 137.68 o -10 1 1 339.56 325.27 92.92 o -9 1 1 1024.42 878.98 104.07 o -8 1 1 4.39 82.52 65.73 o -7 1 1 31.26 115.62 59.69 o -6 1 1 2305.44 3010.93 116.40 o -4 1 1 4204.63 3879.51 100.02 o -3 1 1 961.96 589.15 44.24 o -2 1 1 6363.12 3781.30 70.76 o 0 1 1 9867.40 5876.63 1053.27 o 1 1 1 535.64 361.75 17.20 o 2 1 1 81.68 8.30 17.73 o 3 1 1 59.51 74.19 33.50 o 4 1 1 2.04 142.48 37.13 o 5 1 1 2796.95 3376.57 103.63 o 6 1 1 596.51 724.22 72.42 o 7 1 1 1550.09 1691.55 101.54 o 8 1 1 370.05 203.64 70.58 o 9 1 1 532.48 527.12 105.21 o 10 1 1 837.79 908.12 160.03 o 11 1 1 4.13 17.34 128.92 o 12 1 1 60.29 40.25 142.97 o 13 1 1 43.97 99.22 165.26 o -13 2 1 236.78 278.39 165.12 o -12 2 1 144.83 216.84 153.40 o -11 2 1 831.90 986.36 169.35 o -10 2 1 5598.05 5560.09 212.61 o -9 2 1 2963.89 2973.38 149.00 o -8 2 1 3448.24 3846.94 145.54 o -7 2 1 610.48 438.70 72.23 o -6 2 1 10369.99 10404.63 186.29 o -5 2 1 427.14 601.06 66.18 o -4 2 1 866.98 753.93 58.69 o -3 2 1 1801.07 2012.16 72.14 o -2 2 1 7.44 80.82 26.93 o -1 2 1 244.23 310.29 20.99 o 0 2 1 6649.30 5918.45 55.53 o 1 2 1 3769.58 4231.53 60.26 o 2 2 1 3933.54 3630.86 72.40 o 3 2 1 1262.54 1428.94 58.55 o 4 2 1 14323.05 12260.75 181.52 o 5 2 1 133.79 283.37 54.58 o 6 2 1 18736.78 16528.27 220.67 o 7 2 1 328.78 617.61 86.12 o 8 2 1 193.27 297.85 86.38 o 9 2 1 13.41 79.37 71.40 o 10 2 1 8.71 -78.30 117.99 o 11 2 1 744.56 702.25 161.64 o 12 2 1 345.34 450.84 163.36 o 13 2 1 584.96 414.00 172.04 o -13 3 1 811.46 604.55 213.18 o -12 3 1 1555.56 1478.34 254.43 o -11 3 1 3007.43 2790.99 222.11 o -10 3 1 4573.69 3952.59 196.89 o -9 3 1 1295.44 1640.87 138.89 o -8 3 1 1761.01 1513.12 125.26 o -7 3 1 224.03 249.44 67.16 o -6 3 1 5884.06 6458.17 155.83 o -5 3 1 3866.27 3280.20 112.14 o -4 3 1 9261.67 8083.14 164.86 o -3 3 1 15249.61 13777.69 168.82 o -2 3 1 26589.01 32268.05 434.38 o -1 3 1 18941.38 14877.58 107.19 o 0 3 1 10736.57 12609.57 99.82 o 1 3 1 7135.51 5402.64 92.26 o 2 3 1 7316.66 6834.17 189.05 o 3 3 1 2682.64 2772.53 78.00 o 4 3 1 2117.92 2241.48 82.84 o 5 3 1 11943.49 11576.99 177.98 o 6 3 1 846.59 755.12 74.27 o 7 3 1 11096.83 11344.61 201.24 o 8 3 1 3554.10 3645.27 139.33 o 9 3 1 3509.71 3261.50 141.39 o 10 3 1 1651.70 1618.77 185.88 o 11 3 1 2486.67 2324.05 216.05 o 12 3 1 30.91 102.01 145.10 o 13 3 1 2.97 -27.34 150.95 o -13 4 1 34.95 153.84 178.45 o -12 4 1 197.48 342.01 149.21 o -11 4 1 914.51 1005.19 164.90 o -10 4 1 863.98 1035.09 134.09 o -9 4 1 3641.16 3396.23 151.59 o -8 4 1 2168.57 2171.77 126.70 o -7 4 1 8986.20 8660.25 187.09 o -6 4 1 1695.25 2041.51 101.82 o -5 4 1 14576.69 13002.65 195.52 o -4 4 1 64.11 157.34 41.58 o -3 4 1 7037.92 5281.74 103.62 o -2 4 1 19154.24 14517.99 162.18 o -1 4 1 4314.82 5706.40 93.61 o 0 4 1 5247.81 5570.22 70.46 o 1 4 1 59284.52 55986.13 422.34 o 2 4 1 130160.73 127108.57 496.90 o 3 4 1 9413.35 10305.86 142.98 o 4 4 1 56900.88 54278.40 600.40 o 5 4 1 10662.79 11283.99 181.67 o 6 4 1 4293.99 3425.39 118.97 o 7 4 1 206.38 283.00 71.06 o 8 4 1 1.57 83.86 84.08 o 9 4 1 1659.99 1371.92 137.31 o 10 4 1 1250.84 1361.32 178.15 o 11 4 1 3706.20 3517.98 235.05 o 12 4 1 1151.13 990.29 185.35 o -12 5 1 3107.75 2899.23 279.10 o -11 5 1 4148.68 4383.47 240.64 o -10 5 1 7935.90 6884.75 231.96 o -9 5 1 1273.18 1523.11 120.35 o -8 5 1 1615.73 1804.74 151.12 o -7 5 1 2.00 162.07 64.47 o -6 5 1 2034.81 1872.16 103.13 o -5 5 1 14967.89 13573.36 200.98 o -4 5 1 17586.36 18009.22 206.66 o -3 5 1 62917.58 59284.47 332.97 o -2 5 1 6643.00 7736.40 126.13 o -1 5 1 30832.63 26615.96 362.55 o 0 5 1 1202.04 1555.00 150.64 o 1 5 1 4496.98 4268.89 87.10 o 2 5 1 2176.42 2842.48 88.61 o 3 5 1 471.07 565.85 58.97 o 4 5 1 3695.92 3538.22 106.39 o 5 5 1 394.32 395.19 66.46 o 6 5 1 6395.16 5812.90 147.83 o 7 5 1 15110.28 14513.95 246.80 o 8 5 1 11654.23 13161.23 236.30 o 9 5 1 4998.13 4693.00 271.88 o 10 5 1 4766.20 4685.22 241.51 o 11 5 1 3442.83 3655.48 244.88 o 12 5 1 115.97 243.59 151.87 o -12 6 1 15.21 229.06 166.91 o -11 6 1 376.82 408.67 148.09 o -10 6 1 2014.41 1837.45 154.55 o -9 6 1 9035.27 8908.47 216.54 o -8 6 1 6152.18 6967.74 187.54 o -7 6 1 9937.68 8775.33 191.67 o -6 6 1 17221.30 18948.01 252.66 o -5 6 1 18858.63 15758.54 216.42 o -4 6 1 150.79 479.28 58.78 o -3 6 1 10240.26 10749.43 205.10 o -2 6 1 19295.72 23065.99 311.72 o -1 6 1 191.61 519.98 49.98 o 0 6 1 3489.27 2456.22 70.29 o 1 6 1 8035.91 8684.64 123.86 o 2 6 1 85471.81 80543.32 429.07 o 3 6 1 67697.63 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