#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017201.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_2017201_Fobs loop_ _publ_author_name 'Zhang, Ying-Ying' 'Liu, Shi-Xiong' _publ_section_title ; Trinitratobis{N'-[1-(2-pyridyl)ethylidene]isonicotinohydrazide}cerium(III): a three-dimensional cerium--organic supramolecular structure ; _journal_coeditor_code SK3327 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m269 _journal_page_last m272 _journal_volume 65 _journal_year 2009 _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 122.317 _cell_angle_gamma 90.000 _cell_length_a 21.8424 _cell_length_b 10.5906 _cell_length_c 15.1051 _exptl_crystal_F_000 1612.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file sk3327Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.95 _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 25598.69 27281.57 437.63 o 6 0 0 10774.36 10661.71 219.82 o 8 0 0 23262.51 22115.62 382.81 o 10 0 0 834.06 722.07 35.96 o 12 0 0 6237.95 5980.17 126.97 o 14 0 0 12574.76 12415.46 268.46 o 16 0 0 4172.87 4189.87 149.10 o 18 0 0 17734.99 17053.13 431.54 o 20 0 0 12286.99 12235.09 392.28 o 22 0 0 3176.24 3183.19 124.32 o 3 1 0 4422.27 4486.29 58.81 o 5 1 0 2825.40 3161.53 34.87 o 7 1 0 54.05 115.12 11.34 o 9 1 0 11275.45 10618.19 132.20 o 11 1 0 8093.29 7968.38 111.98 o 13 1 0 4158.65 4064.06 82.14 o 15 1 0 24.12 18.65 24.23 o 17 1 0 315.79 268.61 43.68 o 19 1 0 6904.21 6781.70 149.94 o 21 1 0 3093.28 3076.72 92.44 o 23 1 0 586.55 553.66 51.68 o 0 2 0 10244.99 10750.54 90.68 o 2 2 0 1058.95 967.90 16.82 o 4 2 0 81741.80 79821.16 1217.54 o 6 2 0 6780.60 7269.22 70.58 o 8 2 0 3767.66 3855.10 54.51 o 10 2 0 431.34 634.08 25.59 o 12 2 0 6599.09 6420.71 101.43 o 14 2 0 3848.52 3556.88 77.29 o 16 2 0 4843.92 4761.32 110.62 o 18 2 0 125.94 117.85 27.30 o 20 2 0 14.39 68.50 31.44 o 22 2 0 1148.00 1227.41 67.49 o 1 3 0 32996.38 37017.28 386.16 o 3 3 0 3686.85 3327.04 39.52 o 5 3 0 75127.83 75073.88 1156.93 o 7 3 0 84024.35 82227.80 1345.32 o 9 3 0 14451.59 14120.46 166.69 o 11 3 0 13170.31 12387.83 153.63 o 13 3 0 19566.00 19156.37 254.82 o 15 3 0 10941.89 10552.94 163.34 o 17 3 0 5110.20 4954.77 97.42 o 19 3 0 4755.19 4604.69 122.19 o 21 3 0 4567.37 4527.60 120.17 o 23 3 0 3087.08 3275.37 118.14 o 0 4 0 10633.63 11664.10 364.36 o 2 4 0 6753.94 6997.79 63.36 o 4 4 0 433.61 606.24 38.27 o 6 4 0 18216.00 19364.87 212.67 o 8 4 0 666.98 621.09 25.52 o 10 4 0 475.12 561.13 54.52 o 12 4 0 584.98 698.01 41.09 o 14 4 0 4553.55 4668.23 81.78 o 16 4 0 1143.42 1076.52 52.86 o 18 4 0 1281.39 1407.77 58.72 o 20 4 0 1834.69 1780.57 77.34 o 22 4 0 698.83 667.14 64.84 o 1 5 0 21390.67 21869.48 212.86 o 3 5 0 25717.97 25268.14 260.99 o 5 5 0 5838.10 5155.66 58.97 o 7 5 0 5081.22 4693.78 70.76 o 9 5 0 1389.47 1563.81 62.39 o 11 5 0 1478.11 1523.84 68.65 o 13 5 0 957.29 861.19 39.96 o 15 5 0 4468.46 4379.10 92.22 o 17 5 0 5672.68 5558.75 120.90 o 19 5 0 969.17 1028.50 53.73 o 21 5 0 2064.94 2320.67 112.42 o 0 6 0 12355.00 13022.66 178.44 o 2 6 0 18003.87 18677.45 203.04 o 4 6 0 13629.12 14231.69 137.30 o 6 6 0 18944.41 19151.33 246.91 o 8 6 0 10596.82 10022.37 138.12 o 10 6 0 7648.60 7651.30 110.26 o 12 6 0 5692.52 5759.47 89.97 o 14 6 0 9155.50 8932.48 141.98 o 16 6 0 8238.47 7860.81 145.41 o 18 6 0 3401.77 3435.07 100.29 o 20 6 0 3640.27 3626.34 203.57 o 1 7 0 1772.73 2042.81 48.35 o 3 7 0 6054.29 6247.68 65.63 o 5 7 0 6550.11 6916.88 75.90 o 7 7 0 2521.55 2702.11 53.55 o 9 7 0 514.16 563.61 46.92 o 11 7 0 708.35 845.73 49.88 o 13 7 0 1451.61 1591.29 102.12 o 15 7 0 1974.59 2056.32 71.64 o 17 7 0 495.92 520.83 45.17 o 19 7 0 577.16 505.50 51.38 o 0 8 0 16333.92 15427.39 289.33 o 2 8 0 6546.51 6231.13 139.28 o 4 8 0 5198.60 5018.52 61.13 o 6 8 0 1981.19 1960.20 55.42 o 8 8 0 5136.61 4973.28 83.99 o 10 8 0 4729.02 4549.99 87.51 o 12 8 0 3084.47 2987.13 86.19 o 14 8 0 1834.79 1810.36 63.62 o 16 8 0 658.04 599.29 61.24 o 18 8 0 2036.25 2400.18 119.37 o 1 9 0 13469.91 13194.51 215.78 o 3 9 0 8198.88 8249.31 109.34 o 5 9 0 3216.71 3331.23 49.07 o 7 9 0 2817.54 2916.90 59.27 o 9 9 0 9889.39 10048.51 139.55 o 11 9 0 2825.38 2798.23 61.42 o 13 9 0 2866.28 2998.69 88.98 o 15 9 0 4500.14 4586.85 255.75 o 17 9 0 4820.95 5397.41 161.02 o 0 10 0 501.02 593.82 51.73 o 2 10 0 1764.09 1842.74 68.94 o 4 10 0 393.29 539.93 62.09 o 6 10 0 1029.71 1071.29 62.22 o 8 10 0 1571.73 1628.18 43.93 o 10 10 0 2254.49 2240.80 52.66 o 12 10 0 227.93 236.36 29.47 o 14 10 0 254.75 243.68 36.24 o 16 10 0 304.80 310.76 46.60 o 1 11 0 365.82 340.88 57.38 o 3 11 0 245.63 249.63 39.57 o 5 11 0 2019.20 2032.30 59.80 o 7 11 0 6402.58 6408.12 109.37 o 9 11 0 3903.69 3801.48 88.95 o 11 11 0 1592.65 1706.89 53.11 o 13 11 0 3600.46 3749.45 103.85 o 0 12 0 748.74 681.21 98.76 o 2 12 0 5569.24 5362.03 96.76 o 4 12 0 4309.71 4090.95 88.38 o 6 12 0 3987.27 4041.83 87.24 o 8 12 0 3844.82 3779.89 194.35 o 10 12 0 3211.94 2955.68 120.85 o 1 13 0 1968.60 1981.68 52.82 o 3 13 0 872.66 1029.78 41.21 o 5 13 0 57.40 26.32 28.35 o 7 13 0 229.89 196.27 29.91 o -23 1 1 1996.48 1992.01 86.79 o -21 1 1 9826.62 9645.04 220.05 o -19 1 1 3087.89 3123.95 92.05 o -17 1 1 8881.29 8508.01 147.72 o -15 1 1 10851.66 10924.82 177.93 o -13 1 1 6865.67 6790.34 98.20 o -11 1 1 2980.39 3064.94 56.57 o -9 1 1 29163.32 28066.10 366.90 o -7 1 1 21167.21 20080.19 236.50 o -5 1 1 404.13 456.40 45.77 o -3 1 1 91727.81 92387.30 1581.41 o 1 1 1 31092.85 32001.80 318.19 o 3 1 1 29429.13 29304.98 326.07 o 5 1 1 35667.21 35834.46 421.82 o 7 1 1 23351.43 23483.38 305.99 o 9 1 1 20255.22 20495.70 270.57 o 11 1 1 5472.80 5625.23 96.29 o 13 1 1 18432.69 17875.54 277.05 o 15 1 1 4803.47 4402.03 85.86 o 17 1 1 4340.34 4397.56 96.68 o 19 1 1 3406.09 3307.80 99.40 o 21 1 1 4574.85 4549.90 114.34 o 23 1 1 2769.52 2862.70 102.90 o -24 2 1 1397.76 1488.94 97.29 o -22 2 1 6711.79 6499.53 155.41 o -20 2 1 4376.62 4553.77 111.19 o -18 2 1 2149.98 2162.17 73.40 o -16 2 1 8421.47 8021.88 145.00 o -14 2 1 21198.15 20609.95 306.98 o -12 2 1 12393.93 11941.23 158.81 o -10 2 1 19432.29 18909.74 238.81 o -8 2 1 33191.78 32143.29 426.78 o -6 2 1 6328.92 6343.14 67.71 o -4 2 1 1659.89 1296.56 19.19 o -2 2 1 12172.97 13740.76 110.18 o 0 2 1 32611.36 35033.71 309.66 o 2 2 1 53371.41 50732.33 628.06 o 4 2 1 78607.86 77296.10 1167.82 o 6 2 1 22346.58 22262.72 244.15 o 8 2 1 64633.53 64766.45 992.35 o 10 2 1 12657.61 12191.81 139.88 o 12 2 1 10297.43 10382.49 132.89 o 14 2 1 3997.92 4161.71 78.39 o 16 2 1 1871.23 1845.37 56.68 o 18 2 1 6711.48 6458.34 141.77 o 20 2 1 2539.79 2639.62 89.76 o 22 2 1 3419.67 3407.91 124.57 o -23 3 1 47.79 50.21 34.16 o -21 3 1 120.46 122.31 36.00 o -19 3 1 278.95 293.98 32.80 o -17 3 1 997.93 1103.01 96.88 o -15 3 1 16.60 23.84 23.91 o -13 3 1 1698.23 1793.02 45.65 o -11 3 1 245.24 454.48 59.27 o -9 3 1 499.33 595.97 23.78 o -7 3 1 488.24 470.53 20.65 o -5 3 1 2890.71 2907.41 37.57 o -3 3 1 1236.22 1481.07 46.43 o -1 3 1 30645.76 32143.20 299.22 o 1 3 1 32182.56 33517.11 341.24 o 3 3 1 1764.69 1698.44 52.47 o 5 3 1 1933.91 1959.99 27.66 o 7 3 1 41.33 29.08 10.53 o 9 3 1 680.82 788.19 26.24 o 11 3 1 103.36 133.49 18.08 o 13 3 1 6.17 66.47 23.76 o 15 3 1 1236.30 1255.12 47.74 o 17 3 1 39.87 38.07 22.86 o 19 3 1 321.75 287.54 42.17 o 21 3 1 69.35 55.45 36.87 o -22 4 1 7594.41 7615.47 170.14 o -20 4 1 3883.33 3948.52 107.69 o -18 4 1 8099.16 7706.51 147.35 o -16 4 1 10040.69 9935.29 155.14 o -14 4 1 12422.02 12106.63 183.32 o -12 4 1 4727.71 4323.31 69.10 o -10 4 1 4157.76 3926.73 52.38 o -8 4 1 15649.52 15222.61 162.23 o -6 4 1 85.22 70.01 10.74 o -4 4 1 23780.38 24434.52 263.68 o -2 4 1 12368.31 12747.75 100.66 o 0 4 1 30976.52 33035.21 352.89 o 2 4 1 49459.93 51282.61 616.51 o 4 4 1 72152.86 71755.09 1101.28 o 6 4 1 49139.45 48920.15 765.01 o 8 4 1 12920.76 12915.77 149.49 o 10 4 1 4326.37 4049.84 59.22 o 12 4 1 3612.34 3493.58 76.80 o 14 4 1 11420.27 10931.82 169.25 o 16 4 1 3636.83 3679.80 85.87 o 18 4 1 4157.31 3985.88 103.21 o 20 4 1 3930.98 3963.47 111.11 o 22 4 1 3695.60 4046.92 134.63 o -23 5 1 2554.63 2594.73 104.23 o -21 5 1 3175.05 3141.63 111.92 o -19 5 1 4294.82 3851.09 96.24 o -17 5 1 13498.34 12416.77 210.75 o -15 5 1 8657.63 8675.87 148.30 o -13 5 1 6184.17 6160.42 113.02 o -11 5 1 1444.61 1307.47 55.72 o -9 5 1 6094.01 5664.57 75.47 o -7 5 1 21398.97 21305.07 242.67 o -5 5 1 10985.17 11056.95 128.68 o -3 5 1 30123.31 32539.55 366.49 o -1 5 1 23558.97 25764.02 322.38 o 1 5 1 41356.89 44305.60 532.24 o 3 5 1 17897.14 18843.83 180.62 o 5 5 1 7216.90 7218.38 86.32 o 7 5 1 8038.26 8266.23 101.01 o 9 5 1 2000.58 2214.19 44.49 o 11 5 1 2536.39 2687.46 85.14 o 13 5 1 5779.50 5944.84 101.94 o 15 5 1 5759.45 5736.90 120.31 o 17 5 1 2415.53 2470.95 78.72 o 19 5 1 2965.98 2882.70 103.38 o 21 5 1 3630.30 3735.22 119.12 o -22 6 1 11.70 13.17 30.50 o -20 6 1 13.24 75.14 31.91 o -18 6 1 8.31 25.60 23.91 o -16 6 1 703.78 794.22 92.96 o -14 6 1 10.68 -11.62 18.19 o -12 6 1 1.37 27.22 14.98 o -10 6 1 2415.34 2383.53 63.63 o -8 6 1 89.40 93.99 16.27 o -6 6 1 1.11 7.95 12.53 o -4 6 1 0.92 5.42 7.74 o -2 6 1 2937.95 3152.36 50.58 o 0 6 1 1369.51 1463.83 24.55 o 2 6 1 379.10 409.02 23.96 o 4 6 1 23.37 66.76 10.31 o 6 6 1 1442.34 1317.67 38.27 o 8 6 1 6684.17 6138.51 87.06 o 10 6 1 150.46 153.40 18.82 o 12 6 1 163.43 206.55 23.50 o 14 6 1 1088.05 1091.19 45.37 o 16 6 1 96.07 135.09 28.49 o 18 6 1 34.29 30.03 27.00 o 20 6 1 0.63 38.81 37.28 o -21 7 1 2801.01 2851.10 102.22 o -19 7 1 1923.40 1994.55 76.55 o -17 7 1 3386.59 3538.70 95.88 o -15 7 1 8512.25 8293.86 142.06 o -13 7 1 12784.22 12104.57 235.34 o -11 7 1 12226.98 12118.75 179.66 o -9 7 1 14467.72 14574.41 229.28 o -7 7 1 15202.97 14763.87 184.61 o -5 7 1 19390.08 19142.13 192.10 o -3 7 1 20282.27 19696.68 202.91 o -1 7 1 11803.11 11599.11 166.18 o 1 7 1 7563.50 7004.42 100.03 o 3 7 1 4461.73 4597.66 62.56 o 5 7 1 13710.00 13485.51 142.34 o 7 7 1 12792.37 12716.82 170.35 o 9 7 1 9522.90 9564.88 152.96 o 11 7 1 5300.81 5649.54 160.53 o 13 7 1 8569.40 8683.42 171.23 o 15 7 1 4406.50 4585.87 152.01 o 17 7 1 2443.48 2546.03 97.01 o 19 7 1 2327.88 2743.04 111.75 o -20 8 1 1999.45 1973.47 100.27 o -18 8 1 2288.20 2351.57 95.72 o -16 8 1 4640.13 4487.70 111.81 o -14 8 1 1969.71 2052.73 69.51 o -12 8 1 6245.36 5878.79 135.33 o -10 8 1 1582.23 1701.64 51.76 o -8 8 1 5372.21 5233.46 80.71 o -6 8 1 11992.25 11697.04 135.37 o -4 8 1 10012.22 10134.49 112.23 o -2 8 1 7262.44 7756.80 94.07 o 0 8 1 6862.78 7007.11 96.07 o 2 8 1 4331.97 4526.71 66.86 o 4 8 1 1852.81 1922.30 31.88 o 6 8 1 6505.73 6588.09 86.06 o 8 8 1 8403.66 8394.28 169.26 o 10 8 1 1988.57 1936.52 56.19 o 12 8 1 2571.17 2237.89 72.52 o 14 8 1 3106.30 3213.16 128.28 o 16 8 1 2563.79 2461.21 130.98 o 18 8 1 539.79 887.46 90.30 o -17 9 1 163.68 107.51 34.35 o -15 9 1 119.62 93.23 44.49 o -13 9 1 29.57 48.47 24.19 o -11 9 1 90.21 117.89 20.67 o -9 9 1 428.10 371.69 26.94 o -7 9 1 370.69 452.30 45.89 o -5 9 1 218.22 230.14 16.45 o -3 9 1 12.80 35.99 12.58 o -1 9 1 1065.13 1042.69 39.50 o 1 9 1 3464.71 3437.93 78.04 o 3 9 1 286.64 352.00 23.24 o 5 9 1 1248.84 1304.71 36.96 o 7 9 1 987.78 1094.63 29.20 o 9 9 1 84.21 83.89 16.86 o 11 9 1 103.38 127.70 26.90 o 13 9 1 128.41 148.42 31.98 o 15 9 1 0.81 59.73 28.76 o 17 9 1 23.77 93.93 44.93 o -16 10 1 3629.68 3727.49 120.72 o -14 10 1 2646.44 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