#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:52:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181198 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/77/2227790.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_2227790_Fobs loop_ _publ_author_name 'Xing, Jing-Chun' 'Cui, Xiao-Guang' 'Zhang, Bing' 'Li, Wen-Zhi' _publ_section_title ; {\m~2~-6,6'-Dimethoxy-2,2'-[butane-1,4-diylbis(nitrilomethylidyne)]diphenolato}trinitratocopper(II)neodymium(III) ; _journal_coeditor_code LH5135 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1423 _journal_volume 66 _journal_year 2010 _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 100.850 _cell_angle_gamma 90.000 _cell_length_a 11.7290 _cell_length_b 14.8500 _cell_length_c 15.0630 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.7713 _cod_data_source_file lh5135Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P 21/n R = 0.04' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.87 _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 46358.78 57283.36 2369.41 o 4 0 0 19629.22 19617.85 629.24 o 6 0 0 53552.34 55565.45 1832.43 o 8 0 0 1903.68 2126.91 98.51 o 10 0 0 16728.43 17669.29 406.81 o 12 0 0 902.30 899.96 57.58 o 14 0 0 511.93 413.70 46.65 o 2 1 0 1920.25 1376.99 17.97 o 3 1 0 35.04 78.29 8.65 o 4 1 0 17262.62 15712.84 195.84 o 5 1 0 220.96 263.43 14.14 o 6 1 0 208.77 131.14 12.29 o 7 1 0 139.29 219.01 25.56 o 8 1 0 8413.94 8159.99 126.63 o 9 1 0 1504.77 1600.96 36.81 o 10 1 0 3276.10 3141.96 64.78 o 11 1 0 441.10 476.04 30.39 o 12 1 0 634.24 514.15 29.65 o 13 1 0 0.22 50.17 20.61 o 14 1 0 2409.64 1979.45 115.75 o 1 2 0 3801.99 3733.77 32.17 o 2 2 0 38680.78 47748.22 1058.24 o 3 2 0 448.78 458.24 9.52 o 4 2 0 32443.65 31520.32 572.13 o 5 2 0 70.80 91.05 9.42 o 6 2 0 33940.07 34227.36 592.00 o 7 2 0 16.27 26.52 14.15 o 8 2 0 1066.49 1166.74 36.96 o 9 2 0 64.87 79.96 16.17 o 10 2 0 5690.24 5915.21 103.91 o 11 2 0 25.00 32.93 15.89 o 12 2 0 1260.70 1299.67 56.32 o 13 2 0 14.13 23.17 18.44 o 14 2 0 942.85 1139.04 76.26 o 1 3 0 93.59 268.88 12.55 o 2 3 0 17062.63 19480.66 245.91 o 3 3 0 4907.74 4842.69 75.49 o 4 3 0 16701.46 15507.95 226.26 o 5 3 0 2570.21 2861.31 37.94 o 6 3 0 4210.77 3727.67 52.87 o 7 3 0 1199.48 1263.65 22.39 o 8 3 0 3173.66 3107.69 50.24 o 9 3 0 538.11 532.15 28.97 o 10 3 0 1265.50 1253.47 37.95 o 11 3 0 0.95 10.64 18.81 o 12 3 0 249.46 148.45 19.69 o 13 3 0 55.59 35.08 20.37 o 14 3 0 2092.69 2248.18 156.76 o 0 4 0 33140.86 28574.42 582.92 o 1 4 0 1325.38 1216.07 22.79 o 2 4 0 10768.70 12220.97 140.06 o 3 4 0 9899.29 9405.31 107.18 o 4 4 0 24447.22 23296.57 321.87 o 5 4 0 1444.83 1386.76 29.14 o 6 4 0 9603.05 8990.36 130.86 o 7 4 0 182.45 189.14 12.84 o 8 4 0 4134.88 4118.35 64.05 o 9 4 0 274.72 265.02 18.91 o 10 4 0 11277.33 11103.99 214.05 o 11 4 0 0.35 9.56 19.02 o 12 4 0 583.61 531.81 41.65 o 13 4 0 2.61 -11.52 49.23 o 14 4 0 1403.17 1625.01 171.75 o 1 5 0 171.19 103.72 14.99 o 2 5 0 186.79 403.99 15.12 o 3 5 0 855.34 749.97 35.97 o 4 5 0 9491.17 8740.30 104.52 o 5 5 0 889.76 924.82 14.56 o 6 5 0 0.01 105.09 14.90 o 7 5 0 1070.36 1026.33 22.97 o 8 5 0 5237.08 5010.26 70.64 o 9 5 0 4.12 19.10 15.06 o 10 5 0 1335.44 1245.02 56.49 o 11 5 0 23.44 35.02 17.59 o 12 5 0 247.83 147.93 37.55 o 13 5 0 333.61 286.31 58.03 o 14 5 0 1805.11 1817.89 120.35 o 0 6 0 50350.23 47284.83 1195.45 o 1 6 0 2550.74 2481.42 44.91 o 2 6 0 27401.23 29709.75 457.42 o 3 6 0 3077.47 2607.82 45.86 o 4 6 0 43134.98 43879.98 788.49 o 5 6 0 1225.95 1100.48 35.24 o 6 6 0 11745.41 11221.68 151.17 o 7 6 0 7.30 15.39 17.17 o 8 6 0 7901.22 7988.51 116.72 o 9 6 0 341.75 329.69 15.09 o 10 6 0 10034.64 9548.68 502.34 o 11 6 0 0.11 -8.63 13.44 o 12 6 0 771.03 968.10 81.92 o 13 6 0 235.05 360.31 64.24 o 14 6 0 1848.89 2154.27 212.23 o 1 7 0 430.15 271.62 19.37 o 2 7 0 41.23 24.91 11.80 o 3 7 0 319.28 279.57 24.84 o 4 7 0 6621.87 6430.05 87.37 o 5 7 0 524.10 500.22 16.11 o 6 7 0 322.75 561.97 36.58 o 7 7 0 63.60 82.04 17.52 o 8 7 0 2900.32 2871.56 84.14 o 9 7 0 369.56 302.41 27.67 o 10 7 0 844.79 667.53 108.08 o 11 7 0 1252.65 1408.99 151.31 o 12 7 0 605.67 663.80 92.12 o 13 7 0 200.52 247.58 63.18 o 0 8 0 32670.11 30726.82 713.35 o 1 8 0 365.54 317.21 19.63 o 2 8 0 16622.26 17389.78 293.97 o 3 8 0 2712.17 2400.45 41.68 o 4 8 0 17739.54 17295.92 258.65 o 5 8 0 682.83 607.72 20.40 o 6 8 0 12977.96 12554.54 175.60 o 7 8 0 903.66 924.31 25.52 o 8 8 0 4057.12 3898.46 143.21 o 9 8 0 181.10 196.52 35.34 o 10 8 0 2357.66 2417.88 239.46 o 11 8 0 299.51 359.99 73.72 o 12 8 0 541.01 691.90 82.03 o 13 8 0 369.26 392.67 104.03 o 1 9 0 446.49 301.01 19.93 o 2 9 0 686.06 673.48 29.05 o 3 9 0 2513.72 2358.75 58.23 o 4 9 0 3524.75 3491.70 63.49 o 5 9 0 105.82 128.41 16.90 o 6 9 0 4.89 2.03 13.11 o 7 9 0 588.88 629.76 52.45 o 8 9 0 1351.16 1334.87 76.90 o 9 9 0 1155.43 1237.31 62.80 o 10 9 0 1837.96 1777.49 93.79 o 11 9 0 213.63 274.73 65.28 o 12 9 0 467.11 300.85 82.65 o 13 9 0 59.39 -0.52 49.35 o 0 10 0 27211.26 27002.96 717.65 o 1 10 0 258.72 279.70 22.52 o 2 10 0 14610.88 14604.52 284.96 o 3 10 0 5793.85 5457.70 98.33 o 4 10 0 10882.37 10682.60 171.60 o 5 10 0 3956.98 3862.99 68.20 o 6 10 0 6954.27 6967.86 115.57 o 7 10 0 2240.74 2093.26 59.52 o 8 10 0 1123.78 1196.96 72.10 o 9 10 0 8.39 -1.11 38.85 o 10 10 0 3796.53 4017.46 157.84 o 11 10 0 107.60 90.28 66.33 o 12 10 0 954.83 1126.99 111.22 o 1 11 0 2615.43 2539.35 71.47 o 2 11 0 382.67 374.74 24.01 o 3 11 0 445.82 494.38 31.41 o 4 11 0 30.35 23.99 24.27 o 5 11 0 44.04 54.57 24.23 o 6 11 0 1246.92 1253.83 44.83 o 7 11 0 2.77 -9.10 16.39 o 8 11 0 1113.40 1231.72 94.88 o 9 11 0 1056.87 1132.05 82.15 o 10 11 0 1189.26 1343.93 79.86 o 11 11 0 100.86 105.15 66.68 o 12 11 0 527.68 513.09 92.23 o 0 12 0 17298.78 16985.28 448.47 o 1 12 0 198.56 226.90 23.83 o 2 12 0 7108.46 7359.80 134.76 o 3 12 0 485.66 535.75 42.12 o 4 12 0 10996.70 10733.80 203.36 o 5 12 0 19.52 12.67 24.08 o 6 12 0 6869.94 6370.59 170.09 o 7 12 0 14.60 21.74 14.52 o 8 12 0 2539.60 2719.63 110.25 o 9 12 0 5.39 20.85 41.81 o 10 12 0 2181.30 2264.82 120.12 o 11 12 0 1.08 -133.64 140.19 o 1 13 0 2894.93 2921.32 73.39 o 2 13 0 6.83 2.56 17.74 o 3 13 0 268.27 278.40 30.01 o 4 13 0 1528.20 1476.99 48.57 o 5 13 0 168.90 187.64 24.13 o 6 13 0 329.93 386.19 40.77 o 7 13 0 1435.74 1413.46 141.65 o 8 13 0 187.33 239.33 48.40 o 9 13 0 225.46 271.93 58.21 o 10 13 0 652.75 647.69 83.92 o 11 13 0 112.55 208.01 72.40 o 0 14 0 3172.14 3253.80 133.48 o 1 14 0 0.19 -22.42 22.42 o 2 14 0 6240.93 6138.11 147.12 o 3 14 0 384.85 422.41 40.71 o 4 14 0 4540.95 4427.25 107.39 o 5 14 0 946.74 1019.34 45.58 o 6 14 0 2577.09 2194.35 166.23 o 7 14 0 621.56 729.35 51.32 o 8 14 0 2217.85 2496.45 161.05 o 9 14 0 13.11 9.81 44.30 o 10 14 0 874.05 857.24 153.76 o 1 15 0 581.99 541.10 43.20 o 2 15 0 14.67 21.63 29.30 o 3 15 0 154.73 166.58 27.92 o 4 15 0 92.49 126.85 27.50 o 5 15 0 2.90 2.86 19.12 o 6 15 0 391.24 325.45 60.77 o 7 15 0 256.00 368.34 66.41 o 8 15 0 529.88 530.55 77.45 o 9 15 0 85.31 86.09 56.60 o 0 16 0 2168.32 2224.95 102.86 o 1 16 0 0.50 -1.38 26.02 o 2 16 0 3712.74 3999.87 111.12 o 3 16 0 13.46 33.47 32.86 o 4 16 0 1505.08 1471.72 66.91 o 5 16 0 345.29 340.67 35.45 o 6 16 0 1402.67 1390.82 128.62 o 7 16 0 450.00 417.43 97.83 o 8 16 0 1317.80 1600.06 158.23 o 1 17 0 154.82 220.56 34.27 o 2 17 0 274.45 250.89 38.24 o 3 17 0 166.45 207.82 36.25 o 4 17 0 66.32 79.06 31.77 o 5 17 0 0.13 -24.59 24.59 o 6 17 0 241.17 307.46 70.88 o 7 17 0 0.44 7.21 94.57 o 0 18 0 1596.46 1386.45 106.16 o 1 18 0 13.15 5.80 39.36 o 2 18 0 2454.03 2668.31 95.39 o 3 18 0 154.62 189.61 44.10 o 4 18 0 1875.87 1802.95 105.65 o 5 18 0 21.42 99.76 43.17 o 1 19 0 54.78 86.71 34.13 o 2 19 0 224.57 283.59 41.01 o -15 0 1 311.78 205.67 50.44 o -13 0 1 2.83 28.24 33.22 o -11 0 1 1280.22 1350.71 71.57 o -9 0 1 4325.38 4458.88 182.40 o -7 0 1 2340.96 2860.22 66.03 o -5 0 1 104.55 122.31 15.77 o -3 0 1 30581.18 28745.27 894.88 o 3 0 1 27.93 84.02 18.62 o 5 0 1 4095.34 3997.54 97.70 o 7 0 1 12918.11 12328.74 295.74 o 9 0 1 336.31 447.03 33.35 o 11 0 1 12878.29 13120.93 378.04 o 13 0 1 2165.02 2083.14 96.95 o -15 1 1 382.84 330.69 60.70 o -14 1 1 0.94 32.66 34.13 o -13 1 1 5058.19 5216.25 112.18 o -12 1 1 0.09 39.90 19.60 o -11 1 1 4707.35 4894.06 85.49 o -10 1 1 2797.23 2782.30 50.20 o -9 1 1 1708.09 1944.89 45.55 o -8 1 1 826.83 825.60 25.98 o -7 1 1 50870.34 51308.51 1078.64 o -6 1 1 123.79 166.94 13.96 o -5 1 1 25552.99 31002.47 649.53 o -4 1 1 116.72 142.97 13.66 o -3 1 1 33982.59 32664.09 563.14 o -2 1 1 818.54 956.00 28.29 o 2 1 1 9125.72 9781.74 224.91 o 3 1 1 24395.34 21858.54 325.58 o 4 1 1 321.41 341.51 13.96 o 5 1 1 25875.10 30593.27 569.80 o 6 1 1 52.71 138.61 41.34 o 7 1 1 22714.06 21462.17 426.46 o 8 1 1 1152.94 1104.30 31.34 o 9 1 1 663.95 790.62 28.30 o 10 1 1 504.96 527.43 27.63 o 11 1 1 534.94 631.72 31.47 o 12 1 1 375.12 349.79 23.75 o 13 1 1 1777.79 2028.37 75.61 o 14 1 1 0.49 14.24 37.11 o -14 2 1 0.14 10.39 27.81 o -13 2 1 5.83 32.39 19.29 o -12 2 1 6.83 21.68 18.77 o -11 2 1 1638.10 1581.72 38.33 o -10 2 1 0.05 59.66 16.01 o -9 2 1 950.05 922.52 27.85 o -8 2 1 3.29 -9.77 15.64 o -7 2 1 800.90 847.83 28.40 o -6 2 1 617.94 615.58 28.75 o -5 2 1 7394.12 7849.41 108.21 o -4 2 1 44.19 61.56 8.76 o -3 2 1 16962.54 14616.02 171.22 o -2 2 1 1303.47 1420.49 21.82 o -1 2 1 1919.45 3161.33 34.35 o 0 2 1 1249.64 1145.84 15.94 o 1 2 1 23168.78 22226.69 362.91 o 2 2 1 15.59 62.48 12.68 o 3 2 1 1228.44 1533.90 27.03 o 4 2 1 299.50 236.35 9.69 o 5 2 1 3345.51 3737.04 44.16 o 6 2 1 1115.40 1114.77 44.01 o 7 2 1 16248.00 15858.44 229.05 o 8 2 1 43.31 90.01 18.39 o 9 2 1 948.76 1117.61 28.79 o 10 2 1 8.31 31.28 17.81 o 11 2 1 4084.35 4133.60 108.84 o 12 2 1 63.80 50.49 15.83 o 13 2 1 1509.11 1437.93 88.03 o 14 2 1 11.95 14.15 39.77 o -14 3 1 0.21 5.32 35.23 o -13 3 1 4275.06 4319.83 227.50 o -12 3 1 34.65 38.52 17.32 o -11 3 1 3730.62 3755.85 79.02 o -10 3 1 366.76 345.77 41.83 o -9 3 1 6014.92 6347.14 115.67 o -8 3 1 160.88 118.61 15.58 o -7 3 1 25949.16 24836.66 533.79 o -6 3 1 557.21 642.89 42.34 o -5 3 1 1359.62 1700.16 28.61 o -4 3 1 348.69 286.33 13.68 o -3 3 1 64850.24 66204.22 1282.59 o -2 3 1 7376.16 6921.16 77.89 o -1 3 1 22969.13 24016.37 346.41 o 0 3 1 37.83 39.94 8.04 o 1 3 1 132.58 128.39 7.90 o 2 3 1 282.11 355.36 10.93 o 3 3 1 43418.29 39429.72 861.91 o 4 3 1 1366.19 1502.74 35.62 o 5 3 1 148.96 186.69 9.44 o 6 3 1 38.69 69.74 7.91 o 7 3 1 15748.09 15397.28 231.42 o 8 3 1 127.13 98.98 14.50 o 9 3 1 2079.90 2166.78 43.40 o 10 3 1 504.40 512.82 33.07 o 11 3 1 438.53 416.43 27.65 o 12 3 1 76.86 60.15 17.46 o 13 3 1 1787.60 2169.19 101.27 o 14 3 1 18.76 21.72 44.97 o -14 4 1 40.15 83.43 38.04 o -13 4 1 5.98 54.87 24.56 o -12 4 1 15.83 31.32 18.11 o -11 4 1 3228.75 2809.36 73.70 o -10 4 1 5.18 76.39 39.69 o -9 4 1 82.21 111.02 26.29 o -8 4 1 20.91 19.46 11.10 o -7 4 1 1257.74 1414.13 36.95 o -6 4 1 1130.44 1083.27 24.41 o -5 4 1 1116.13 1411.71 27.82 o -4 4 1 4709.18 4510.74 49.34 o -3 4 1 13914.13 12374.56 145.62 o -2 4 1 1145.79 1215.02 27.53 o -1 4 1 1809.38 2797.99 42.65 o 0 4 1 783.51 895.85 19.53 o 1 4 1 47543.06 46622.16 798.75 o 2 4 1 2929.44 2606.34 33.87 o 3 4 1 7397.63 8177.44 83.41 o 4 4 1 2302.46 2035.03 30.30 o 5 4 1 2446.01 2609.83 26.87 o 6 4 1 153.39 164.39 13.41 o 7 4 1 21728.57 21645.87 338.21 o 8 4 1 231.93 236.76 15.33 o 9 4 1 1286.46 1382.34 30.30 o 10 4 1 157.87 149.14 20.16 o 11 4 1 5604.25 5635.67 193.39 o 12 4 1 79.13 103.95 24.19 o 13 4 1 1544.80 1557.89 156.26 o 14 4 1 22.73 25.44 40.22 o -14 5 1 18.18 65.88 51.31 o -13 5 1 3709.56 3824.67 182.41 o -12 5 1 118.45 106.96 18.43 o -11 5 1 5656.15 4900.75 375.06 o -10 5 1 562.84 619.72 38.89 o -9 5 1 11776.87 12051.79 209.58 o -8 5 1 144.01 133.46 21.01 o -7 5 1 19861.65 18563.59 296.81 o -6 5 1 649.96 789.41 23.20 o -5 5 1 2806.65 2970.92 43.96 o -4 5 1 879.42 798.97 20.80 o -3 5 1 62347.26 61841.31 1240.81 o -2 5 1 3341.22 2758.72 43.05 o -1 5 1 25573.84 25565.19 371.86 o 0 5 1 305.31 191.59 14.92 o 1 5 1 16839.48 17849.93 229.11 o 2 5 1 95.97 76.04 11.70 o 3 5 1 67837.40 68833.28 1719.65 o 4 5 1 186.86 179.42 16.79 o 5 5 1 4122.05 4646.46 59.36 o 6 5 1 1205.00 1209.77 23.10 o 7 5 1 9721.86 9185.67 116.52 o 8 5 1 11.08 14.42 8.41 o 9 5 1 7031.92 6596.81 138.80 o 10 5 1 699.95 631.71 47.31 o 11 5 1 500.52 542.34 87.26 o 12 5 1 72.03 161.33 57.70 o 13 5 1 1321.60 1684.04 149.88 o 14 5 1 11.90 -2.27 56.72 o -14 6 1 63.49 266.48 92.66 o -13 6 1 49.44 4.14 40.13 o -12 6 1 28.96 69.72 54.59 o -11 6 1 1334.60 1152.26 128.58 o -10 6 1 47.17 72.84 16.19 o -9 6 1 16.24 46.99 14.68 o -8 6 1 86.14 83.50 16.31 o -7 6 1 2188.96 1930.91 48.80 o -6 6 1 1067.89 1002.48 26.11 o -5 6 1 2.37 14.16 10.07 o -4 6 1 3760.18 3263.67 44.19 o -3 6 1 13793.16 12589.45 167.49 o -2 6 1 395.51 344.68 19.04 o -1 6 1 3841.45 4638.33 58.29 o 0 6 1 4.99 32.46 13.49 o 1 6 1 60555.51 59628.86 1198.32 o 2 6 1 2169.49 1839.02 30.53 o 3 6 1 10257.50 11195.70 133.87 o 4 6 1 8389.76 7863.30 96.16 o 5 6 1 5675.25 6111.63 67.81 o 6 6 1 1831.52 1628.26 45.22 o 7 6 1 20181.01 17845.97 623.69 o 8 6 1 75.46 77.47 34.40 o 9 6 1 4926.74 4717.57 146.60 o 10 6 1 496.97 709.43 199.89 o 11 6 1 4414.41 4822.40 219.29 o 12 6 1 171.51 148.46 81.71 o 13 6 1 1665.85 1586.19 112.65 o 14 6 1 70.98 131.15 100.35 o -14 7 1 37.06 35.36 62.08 o -13 7 1 2734.59 2903.89 185.16 o -12 7 1 55.77 22.84 41.65 o -11 7 1 2536.60 2864.40 137.28 o -10 7 1 1496.78 1346.15 112.82 o -9 7 1 9903.03 9139.83 170.87 o -8 7 1 336.82 339.48 26.23 o -7 7 1 19078.20 18548.30 281.94 o -6 7 1 358.30 359.58 26.42 o -5 7 1 5068.91 5206.59 67.47 o -4 7 1 191.59 167.83 13.68 o -3 7 1 54391.37 53545.85 1048.40 o -2 7 1 9681.39 8749.79 132.20 o -1 7 1 20384.63 20064.07 295.14 o 0 7 1 3592.34 3161.47 60.10 o 1 7 1 20961.94 21780.55 347.75 o 2 7 1 437.72 392.40 15.86 o 3 7 1 39681.66 39138.97 681.71 o 4 7 1 306.50 335.57 22.99 o 5 7 1 1350.26 1373.95 24.40 o 6 7 1 247.88 226.49 22.21 o 7 7 1 10991.04 10662.20 231.72 o 8 7 1 369.67 380.71 35.31 o 9 7 1 4028.78 4165.94 141.73 o 10 7 1 576.66 580.20 65.79 o 11 7 1 206.85 260.62 67.35 o 12 7 1 214.20 210.35 57.79 o 13 7 1 514.48 782.48 88.81 o -13 8 1 23.62 -8.69 46.62 o -12 8 1 132.27 193.08 70.00 o -11 8 1 749.49 931.06 83.09 o -10 8 1 57.83 55.66 13.33 o -9 8 1 166.30 222.08 26.79 o -8 8 1 8.56 24.52 11.91 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