#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218302.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_2218302_Fobs loop_ _publ_author_name 'Xiao, Yi-An' 'Sui, Yan' 'Yi, Xiu-Guang' 'Wu, Jian-Hong' 'Zhang, Li-Ping' _publ_section_title ; {\m-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-\m-nitrato-dinitratoholmium(III)zinc(II) ; _journal_coeditor_code AT2567 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m804 _journal_page_last m805 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.667 _cell_angle_gamma 90.000 _cell_length_a 10.6942 _cell_length_b 16.4808 _cell_length_c 14.9207 _exptl_crystal_F_000 1448.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file at2567Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080324am in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 414.33 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 72518.62 81257.98 2297.07 o 4 0 0 1780.66 1670.66 77.90 o 6 0 0 227.85 263.76 88.53 o 8 0 0 2260.38 2294.88 161.71 o 1 1 0 34280.64 36738.37 848.85 o 2 1 0 16284.05 16459.21 332.25 o 3 1 0 4240.05 3302.37 90.92 o 4 1 0 3404.74 3312.49 96.40 o 5 1 0 10507.72 10533.67 220.91 o 6 1 0 8423.96 8447.81 182.80 o 7 1 0 23801.04 24430.96 501.50 o 8 1 0 2248.67 2514.72 84.53 o 9 1 0 238.95 191.92 48.05 o 0 2 0 26070.47 26394.03 750.15 o 1 2 0 51466.41 55791.01 1578.76 o 2 2 0 26.07 -17.07 19.13 o 3 2 0 324.36 471.90 23.65 o 4 2 0 430.52 458.43 27.97 o 5 2 0 23366.95 23659.31 481.65 o 6 2 0 94.76 92.08 29.00 o 7 2 0 54.34 16.15 33.22 o 8 2 0 70.05 35.88 43.59 o 9 2 0 5398.83 5710.60 164.69 o 1 3 0 37276.70 39708.36 919.03 o 2 3 0 8356.50 8066.56 238.39 o 3 3 0 16826.33 16411.53 482.87 o 4 3 0 2108.87 2037.94 184.66 o 5 3 0 301.65 304.77 27.29 o 6 3 0 18816.22 18866.92 388.55 o 7 3 0 1342.88 1397.35 53.85 o 8 3 0 5372.48 5386.92 132.05 o 9 3 0 529.43 456.60 60.44 o 10 3 0 484.54 204.84 123.30 o 0 4 0 39772.86 41042.23 1164.39 o 1 4 0 26112.44 27136.11 631.16 o 2 4 0 2534.47 2637.07 90.33 o 3 4 0 3006.00 2883.23 171.15 o 4 4 0 33094.15 32273.81 652.24 o 5 4 0 3025.10 3130.03 79.56 o 6 4 0 2229.60 2193.52 147.04 o 7 4 0 58.96 16.62 35.20 o 8 4 0 3394.00 3857.49 115.70 o 9 4 0 591.63 540.62 83.94 o 10 4 0 1323.31 1289.51 152.54 o 1 5 0 14971.07 14464.77 342.14 o 2 5 0 2017.91 1909.86 135.35 o 3 5 0 27009.10 27476.45 789.96 o 4 5 0 3362.40 3395.37 121.39 o 5 5 0 4137.91 4213.39 171.73 o 6 5 0 1519.15 1567.32 55.25 o 7 5 0 5113.17 5171.83 125.31 o 8 5 0 607.72 547.20 53.31 o 9 5 0 71.46 86.94 79.11 o 10 5 0 1460.96 1389.45 113.02 o 0 6 0 392.41 395.64 34.09 o 1 6 0 187.19 104.70 19.53 o 2 6 0 79.33 41.82 31.23 o 3 6 0 11697.59 11724.26 349.07 o 4 6 0 15575.32 16527.41 845.96 o 5 6 0 25888.14 26978.40 783.15 o 6 6 0 4065.11 4049.26 102.87 o 7 6 0 34.73 9.97 38.46 o 8 6 0 1989.72 2167.03 103.93 o 9 6 0 3979.74 4443.14 320.06 o 10 6 0 514.07 478.02 101.33 o 1 7 0 3559.07 3759.04 89.07 o 2 7 0 46026.96 46412.45 1081.71 o 3 7 0 2882.17 3242.80 249.60 o 4 7 0 9621.03 10749.32 327.37 o 5 7 0 497.21 547.70 57.84 o 6 7 0 2594.57 2842.53 168.76 o 7 7 0 275.32 249.27 56.87 o 8 7 0 608.71 802.65 80.94 o 9 7 0 55.93 9.45 81.02 o 10 7 0 3970.90 4064.29 184.00 o 0 8 0 7256.39 7057.80 219.38 o 1 8 0 154.89 76.40 24.61 o 2 8 0 0.66 10.34 28.47 o 3 8 0 13059.34 12556.79 376.81 o 4 8 0 14845.02 15817.08 470.93 o 5 8 0 14540.16 15517.52 465.34 o 6 8 0 1917.92 1983.16 157.17 o 7 8 0 148.01 160.97 53.23 o 8 8 0 2148.56 2212.23 97.38 o 9 8 0 2904.91 2969.97 151.55 o 10 8 0 514.28 604.21 113.48 o 1 9 0 15942.23 15710.41 327.57 o 2 9 0 1507.35 1446.14 55.23 o 3 9 0 15420.13 15308.66 456.29 o 4 9 0 527.55 546.32 60.46 o 5 9 0 384.33 373.73 111.86 o 6 9 0 833.80 757.45 202.57 o 7 9 0 4930.59 5022.49 153.71 o 8 9 0 267.41 328.44 71.85 o 9 9 0 55.32 -22.20 94.32 o 10 9 0 96.81 132.95 146.37 o 0 10 0 2143.97 2310.53 98.28 o 1 10 0 9577.95 9278.92 177.77 o 2 10 0 228.66 260.21 50.98 o 3 10 0 4.72 16.12 48.37 o 4 10 0 10480.24 10805.32 547.87 o 5 10 0 55.60 21.11 58.53 o 6 10 0 4256.87 4872.49 469.70 o 7 10 0 790.61 977.23 75.37 o 8 10 0 2188.29 2177.30 129.00 o 9 10 0 731.47 780.54 112.14 o 10 10 0 627.03 523.66 177.24 o 1 11 0 1893.32 1960.29 74.02 o 2 11 0 8701.67 8693.85 253.96 o 3 11 0 3138.70 3093.59 88.86 o 4 11 0 90.85 95.68 59.37 o 5 11 0 631.21 585.90 74.94 o 6 11 0 8420.58 8854.46 293.60 o 7 11 0 103.50 112.74 80.82 o 8 11 0 1603.32 1515.54 139.19 o 9 11 0 211.47 237.25 107.09 o 10 11 0 300.46 299.96 131.20 o 0 12 0 6507.93 6220.07 211.35 o 1 12 0 10367.36 9825.52 221.54 o 2 12 0 2104.06 2109.60 88.07 o 3 12 0 2086.39 2144.91 110.37 o 4 12 0 123.75 89.61 53.68 o 5 12 0 4528.01 4910.48 188.75 o 6 12 0 167.82 182.30 77.33 o 7 12 0 523.42 592.06 127.03 o 8 12 0 45.39 -3.51 94.50 o 9 12 0 1158.25 1191.64 167.88 o 1 13 0 1275.57 1365.84 169.51 o 2 13 0 1494.52 1399.54 94.46 o 3 13 0 4355.03 4469.42 120.67 o 4 13 0 194.85 182.62 58.01 o 5 13 0 1192.53 1402.37 117.86 o 6 13 0 2582.43 2678.25 138.37 o 7 13 0 4135.51 4668.00 492.76 o 8 13 0 430.95 462.75 105.93 o 9 13 0 53.15 16.91 117.46 o 0 14 0 5578.89 5988.09 213.41 o 1 14 0 22.56 66.74 47.66 o 2 14 0 223.12 113.47 49.51 o 3 14 0 271.72 229.11 52.00 o 4 14 0 2867.39 2961.52 229.27 o 5 14 0 298.56 230.07 67.74 o 6 14 0 178.99 83.41 72.18 o 7 14 0 44.95 73.59 94.34 o 8 14 0 1161.57 1053.35 124.53 o 1 15 0 77.74 70.42 52.14 o 2 15 0 2864.87 2605.21 144.63 o 3 15 0 43.94 26.29 54.28 o 4 15 0 37.78 34.32 67.51 o 5 15 0 1066.01 986.20 86.59 o 6 15 0 2079.23 2168.04 139.66 o 7 15 0 2780.66 2704.85 159.19 o 8 15 0 463.21 225.54 117.07 o 0 16 0 864.38 759.35 105.60 o 1 16 0 2391.81 2544.92 152.73 o 2 16 0 148.61 83.21 57.34 o 3 16 0 686.64 675.37 93.18 o 4 16 0 632.27 498.17 78.03 o 5 16 0 1184.48 1144.89 111.36 o 6 16 0 21.99 -24.10 79.89 o 7 16 0 103.71 75.74 114.50 o 1 17 0 281.43 207.02 63.81 o 2 17 0 1878.04 1878.00 93.66 o 3 17 0 1606.40 1312.94 96.61 o 4 17 0 2.03 -27.93 78.09 o 5 17 0 14.54 49.49 81.41 o 6 17 0 1090.89 1065.30 306.95 o 0 18 0 651.13 890.21 111.46 o 1 18 0 1199.20 985.00 82.36 o 2 18 0 27.44 26.70 67.45 o 3 18 0 20.33 -19.21 81.32 o 4 18 0 2595.69 2469.33 124.48 o 1 19 0 733.27 627.64 138.45 o 2 19 0 441.66 441.17 94.99 o 3 19 0 1231.96 1055.11 106.20 o -9 0 1 3095.55 3115.08 188.86 o -7 0 1 464.75 478.69 53.80 o -5 0 1 74722.46 75445.09 2136.17 o -3 0 1 26596.56 24486.86 698.40 o -1 0 1 109704.80 109840.88 3041.41 o 1 0 1 171672.55 174845.50 6639.38 o 3 0 1 6431.30 6917.23 166.11 o 5 0 1 4647.85 4310.76 140.32 o 7 0 1 3628.24 3685.41 187.50 o 9 0 1 11236.05 12252.02 538.07 o -10 1 1 1686.02 1686.26 112.23 o -9 1 1 651.12 706.58 76.49 o -8 1 1 3075.49 3383.71 93.42 o -7 1 1 2846.06 2919.20 79.25 o -6 1 1 30937.49 30976.54 629.26 o -5 1 1 3497.63 3493.69 83.10 o -4 1 1 441.25 403.61 29.09 o -3 1 1 21151.62 20102.86 407.47 o -2 1 1 560.95 571.93 37.35 o -1 1 1 8298.66 8324.06 165.65 o 1 1 1 15925.60 17256.60 305.41 o 2 1 1 51789.59 53030.19 854.67 o 3 1 1 68570.84 70689.10 1140.61 o 4 1 1 15470.01 15823.74 260.89 o 5 1 1 8.32 11.43 22.80 o 6 1 1 12642.72 12223.86 256.90 o 7 1 1 4087.36 3728.37 129.77 o 8 1 1 5931.19 6298.72 149.45 o 9 1 1 45.49 -47.15 65.66 o 10 1 1 19.91 -12.14 80.57 o -10 2 1 2152.81 2706.85 192.13 o -9 2 1 60.92 28.81 52.51 o -8 2 1 3394.08 3794.19 101.58 o -7 2 1 791.76 746.04 54.89 o -6 2 1 3640.01 3614.48 89.78 o -5 2 1 1953.00 2148.47 111.30 o -4 2 1 52922.31 51616.52 1198.15 o -3 2 1 3266.82 2985.04 67.84 o -2 2 1 179.62 176.36 18.36 o -1 2 1 1290.94 1234.69 23.67 o 0 2 1 88535.43 91763.56 2116.20 o 1 2 1 24958.32 27304.34 536.88 o 2 2 1 50848.92 55800.61 898.85 o 3 2 1 151.06 146.69 16.82 o 4 2 1 13662.20 12916.88 236.77 o 5 2 1 4424.10 4491.86 103.68 o 6 2 1 660.92 666.20 36.86 o 7 2 1 763.63 806.98 45.35 o 8 2 1 6311.05 6023.38 207.93 o 9 2 1 1601.97 1654.72 163.98 o 10 2 1 3472.45 4014.52 241.16 o -10 3 1 1157.80 1236.30 148.54 o -9 3 1 15.78 42.04 53.35 o -8 3 1 217.09 176.37 40.54 o -7 3 1 13185.84 12792.45 271.27 o -6 3 1 42.74 10.41 27.68 o -5 3 1 14980.82 14922.22 308.19 o -4 3 1 17555.09 17655.20 361.22 o -3 3 1 4407.93 3832.83 141.18 o -2 3 1 38964.87 38755.44 768.92 o -1 3 1 8328.15 8480.80 172.10 o 0 3 1 12388.13 13183.35 264.35 o 1 3 1 737.52 826.98 28.23 o 2 3 1 11013.37 12912.26 293.62 o 3 3 1 27977.32 25918.93 422.26 o 4 3 1 968.48 983.99 41.79 o 5 3 1 235.77 288.31 31.96 o 6 3 1 1561.98 1643.28 54.41 o 7 3 1 11630.57 11878.11 253.81 o 8 3 1 70.25 50.18 48.63 o 9 3 1 609.91 472.24 76.83 o 10 3 1 831.41 867.48 140.37 o -10 4 1 162.89 192.49 122.03 o -9 4 1 5943.29 6618.46 211.99 o -8 4 1 306.86 220.11 43.96 o -7 4 1 5268.29 5212.28 125.78 o -6 4 1 3172.18 3124.80 100.42 o -5 4 1 14201.54 13854.75 288.07 o -4 4 1 8758.91 8862.80 217.84 o -3 4 1 4970.02 4873.89 200.30 o -2 4 1 1655.90 1628.47 41.40 o -1 4 1 10346.96 10228.47 207.54 o 0 4 1 23943.09 23740.09 421.45 o 1 4 1 7551.80 7155.09 175.97 o 2 4 1 3488.41 4048.17 87.71 o 3 4 1 6052.52 6224.28 132.09 o 4 4 1 2883.04 2919.89 72.59 o 5 4 1 31601.44 31682.66 645.13 o 6 4 1 30.41 -5.35 29.88 o 7 4 1 585.06 566.62 51.85 o 8 4 1 834.76 837.92 63.09 o 9 4 1 1605.98 1622.02 195.74 o 10 4 1 1211.15 1257.18 156.53 o -12 5 1 445.66 278.57 144.37 o -10 5 1 2983.58 2274.66 193.58 o -9 5 1 211.88 102.67 60.68 o -8 5 1 166.24 105.05 43.33 o -7 5 1 1556.70 1464.36 57.80 o -6 5 1 7296.66 6742.51 152.21 o -5 5 1 2149.15 2309.58 64.70 o 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6 6 1 16688.37 17498.97 422.64 o 7 6 1 93.66 125.46 46.81 o 8 6 1 366.28 369.10 60.89 o 9 6 1 1267.17 1203.76 207.03 o 10 6 1 301.64 244.25 134.74 o 11 6 1 42.13 64.47 153.81 o -11 7 1 2147.80 1793.25 194.12 o -10 7 1 171.85 211.29 105.14 o -9 7 1 120.97 122.15 65.56 o -8 7 1 0.79 -2.90 57.25 o -7 7 1 4326.59 4261.98 112.29 o -6 7 1 38.72 17.85 32.68 o -5 7 1 754.14 638.82 47.69 o -4 7 1 9953.17 11258.61 269.72 o -3 7 1 23826.89 23493.01 475.28 o -2 7 1 1091.78 1076.28 54.75 o -1 7 1 56361.81 54465.52 1084.08 o 0 7 1 286.14 303.22 27.70 o 1 7 1 7425.92 6641.72 145.13 o 2 7 1 174.38 164.29 28.93 o 3 7 1 18477.45 18817.18 550.54 o 4 7 1 1.08 -18.11 40.80 o 5 7 1 488.67 515.47 69.19 o 6 7 1 1841.91 1933.09 87.88 o 7 7 1 4215.02 4643.54 142.14 o 8 7 1 674.13 622.39 66.46 o 9 7 1 22.42 2.66 65.24 o 10 7 1 5.97 -20.34 131.84 o 11 7 1 2740.34 3349.70 251.69 o -11 8 1 38.57 16.53 159.80 o -10 8 1 1333.62 1215.51 122.55 o -9 8 1 2492.34 2601.67 141.01 o -8 8 1 6008.09 6485.65 361.37 o -7 8 1 1605.42 1632.51 131.97 o -6 8 1 259.28 350.01 79.99 o -5 8 1 4830.36 4797.01 187.17 o -4 8 1 10443.33 10333.75 251.95 o -3 8 1 106.56 84.80 36.34 o -2 8 1 48.50 48.01 23.74 o -1 8 1 12377.50 13752.91 282.19 o 0 8 1 1576.85 1508.46 53.76 o 1 8 1 7138.44 6767.22 150.87 o 2 8 1 34.14 47.97 26.35 o 3 8 1 6568.42 7419.02 237.80 o 4 8 1 15251.39 16241.13 483.12 o 5 8 1 15300.48 16368.79 489.68 o 6 8 1 7540.99 8454.13 222.59 o 7 8 1 43.34 124.17 54.06 o 8 8 1 136.31 115.29 63.31 o 9 8 1 2037.38 2114.97 326.78 o 10 8 1 233.06 157.99 144.00 o 11 8 1 33.25 -10.53 160.35 o -11 9 1 44.02 174.51 173.06 o -10 9 1 1668.42 1810.80 138.33 o -9 9 1 141.42 139.94 94.55 o -8 9 1 888.66 1102.76 99.63 o -7 9 1 713.34 655.69 64.55 o -6 9 1 5958.90 6592.21 514.91 o -5 9 1 1824.59 1910.67 272.94 o -4 9 1 760.11 736.22 151.09 o -3 9 1 2846.04 2728.00 149.44 o -2 9 1 38870.03 37900.93 759.68 o -1 9 1 7724.60 7107.54 139.42 o 0 9 1 528.55 493.42 34.61 o 1 9 1 2633.01 2644.97 72.58 o 2 9 1 19585.69 19210.45 398.62 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227.54 o -6 11 1 19.72 16.00 70.48 o -5 11 1 5163.14 5295.95 194.46 o -4 11 1 1347.50 1393.38 68.33 o -3 11 1 2536.82 2604.00 97.40 o -2 11 1 7711.08 7539.11 150.68 o -1 11 1 307.12 393.62 39.92 o 0 11 1 2026.78 2276.01 72.16 o 1 11 1 6288.83 6506.12 151.85 o 2 11 1 1020.15 1013.08 70.95 o 3 11 1 16494.55 16463.16 401.28 o 4 11 1 116.49 93.70 48.92 o 5 11 1 227.42 248.28 73.18 o 6 11 1 96.96 46.10 70.90 o 7 11 1 3729.29 4212.73 205.73 o 8 11 1 157.44 219.35 77.10 o 9 11 1 70.77 42.93 104.84 o 10 11 1 141.82 49.39 155.63 o -10 12 1 284.58 264.40 102.18 o -9 12 1 2.56 -2.91 85.09 o -8 12 1 1500.17 1522.00 253.23 o -7 12 1 0.91 3.24 83.93 o -6 12 1 397.77 390.33 66.04 o -5 12 1 64.51 54.22 53.68 o -4 12 1 7970.08 8078.41 212.19 o -3 12 1 5.42 22.53 40.10 o -2 12 1 118.12 100.05 41.36 o -1 12 1 4018.73 3736.73 103.29 o 0 12 1 13042.54 12888.52 279.11 o 1 12 1 3172.94 3080.44 111.45 o 2 12 1 2720.79 2667.98 119.21 o 3 12 1 724.50 682.59 106.32 o 4 12 1 3963.29 4007.21 146.20 o 5 12 1 59.18 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