#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:43:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181086 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216645.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_2216645_Fobs loop_ _publ_author_name 'Yuan, Lin' 'Shi, Xue-Fang' _publ_section_title ; trans-Bis[(E)-4-(4-methoxystyryl)pyridine]dinitratocopper(II) ; _journal_coeditor_code LN2006 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3119 _journal_volume 63 _journal_year 2007 _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 102.312 _cell_angle_gamma 90.000 _cell_length_a 9.0605 _cell_length_b 12.7142 _cell_length_c 12.4504 _exptl_crystal_F_000 630.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file ln2006Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61119C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.60 _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 3673.04 3657.93 84.53 o 2 0 0 26.42 45.42 15.06 o 3 0 0 209.47 245.01 23.74 o 4 0 0 231.31 209.13 14.41 o 5 0 0 704.79 702.05 24.61 o 6 0 0 1381.53 1269.91 37.76 o 7 0 0 680.19 595.73 51.63 o 8 0 0 32.95 35.11 35.98 o 10 0 0 164.96 185.77 57.49 o 1 1 0 127.65 134.17 7.69 o 2 1 0 910.72 859.17 15.78 o 3 1 0 40.25 48.83 8.02 o 4 1 0 306.15 339.44 20.06 o 5 1 0 9.17 3.97 8.00 o 6 1 0 4.50 -1.42 13.25 o 7 1 0 8.77 8.59 22.45 o 8 1 0 1.08 12.83 25.62 o 9 1 0 65.63 64.05 30.96 o 10 1 0 12.83 7.70 34.47 o 0 2 0 7440.69 6955.81 163.03 o 1 2 0 3200.24 3066.92 48.13 o 2 2 0 8.02 4.02 5.91 o 3 2 0 1250.45 1249.56 22.71 o 4 2 0 1230.34 1153.66 24.41 o 5 2 0 1773.01 1529.84 35.00 o 6 2 0 1358.37 1395.67 37.19 o 7 2 0 483.45 509.14 27.18 o 8 2 0 125.28 145.74 30.65 o 9 2 0 116.69 108.39 32.99 o 10 2 0 45.66 76.48 36.88 o 1 3 0 3713.67 3799.38 44.56 o 2 3 0 555.44 582.99 14.32 o 3 3 0 1344.19 1400.69 24.89 o 4 3 0 496.53 535.94 17.41 o 5 3 0 30.82 30.18 11.55 o 6 3 0 14.53 3.72 13.01 o 7 3 0 39.36 56.57 18.79 o 8 3 0 258.52 233.74 48.93 o 9 3 0 0.23 2.75 29.43 o 10 3 0 22.71 56.88 37.75 o 0 4 0 25.82 12.58 11.98 o 1 4 0 937.81 930.27 17.48 o 2 4 0 2424.25 2276.66 42.57 o 3 4 0 1038.80 986.30 21.12 o 4 4 0 5.18 9.97 9.42 o 5 4 0 643.32 594.59 21.09 o 6 4 0 1076.78 1060.36 28.87 o 7 4 0 138.05 153.47 22.43 o 8 4 0 1186.43 1086.04 38.23 o 9 4 0 39.39 26.23 32.18 o 10 4 0 2.64 30.31 36.14 o 1 5 0 764.42 743.85 16.32 o 2 5 0 25.89 18.94 5.66 o 3 5 0 0.69 -0.55 8.93 o 4 5 0 799.10 844.40 22.11 o 5 5 0 3.67 -6.16 11.71 o 6 5 0 0.01 -20.89 13.92 o 7 5 0 63.14 39.53 16.92 o 8 5 0 2.76 4.13 20.30 o 9 5 0 33.03 47.90 40.05 o 0 6 0 4380.81 4037.40 73.76 o 1 6 0 3423.13 3417.28 48.50 o 2 6 0 1469.46 1416.19 25.50 o 3 6 0 434.73 408.19 12.30 o 4 6 0 358.41 372.21 17.35 o 5 6 0 493.30 487.89 21.37 o 6 6 0 536.17 533.03 33.67 o 7 6 0 541.55 543.79 32.89 o 8 6 0 143.52 130.06 26.67 o 9 6 0 75.59 138.59 49.78 o 1 7 0 6.97 -3.64 14.52 o 2 7 0 0.41 11.54 8.39 o 3 7 0 264.84 282.32 16.06 o 4 7 0 345.81 362.97 18.51 o 5 7 0 205.35 271.83 24.79 o 6 7 0 144.17 142.38 22.27 o 7 7 0 2.31 -21.94 20.19 o 8 7 0 28.73 33.66 24.64 o 9 7 0 0.22 -36.33 34.27 o 0 8 0 1910.21 1884.44 59.61 o 1 8 0 744.75 714.45 30.32 o 2 8 0 150.29 189.55 14.54 o 3 8 0 188.94 201.39 18.84 o 4 8 0 292.34 353.03 26.38 o 5 8 0 892.14 857.94 80.60 o 6 8 0 617.69 595.40 30.50 o 7 8 0 307.25 281.29 30.15 o 8 8 0 2.03 -0.95 24.17 o 1 9 0 55.20 33.00 15.31 o 2 9 0 7.41 10.03 13.55 o 3 9 0 16.59 48.40 20.75 o 4 9 0 10.04 6.32 17.07 o 5 9 0 4.46 6.12 19.02 o 6 9 0 37.49 17.13 20.90 o 7 9 0 18.15 24.21 24.32 o 8 9 0 0.01 25.78 27.68 o 0 10 0 435.00 420.18 30.80 o 1 10 0 1311.52 1322.89 31.82 o 2 10 0 19.53 17.33 15.97 o 3 10 0 76.55 85.77 23.90 o 4 10 0 167.02 203.61 54.10 o 5 10 0 336.04 403.66 38.68 o 6 10 0 179.32 230.75 34.02 o 7 10 0 14.37 9.79 28.81 o 1 11 0 3.83 -18.27 14.03 o 2 11 0 0.98 18.42 21.06 o 3 11 0 52.71 62.36 25.17 o 4 11 0 132.14 104.48 28.65 o 5 11 0 8.63 0.51 24.09 o 6 11 0 32.94 20.56 28.99 o 7 11 0 10.25 6.08 29.60 o 0 12 0 104.52 113.35 25.60 o 1 12 0 664.93 684.22 26.08 o 2 12 0 215.38 242.52 26.01 o 3 12 0 14.61 1.77 24.44 o 4 12 0 24.11 35.23 26.74 o 5 12 0 89.32 56.79 28.48 o 6 12 0 30.97 21.56 29.60 o 1 13 0 63.56 72.66 19.77 o 2 13 0 219.92 267.56 30.10 o 3 13 0 0.02 8.86 25.56 o 4 13 0 21.14 -34.52 27.23 o 5 13 0 18.51 55.55 30.66 o 0 14 0 101.73 114.62 29.72 o 1 14 0 48.41 66.92 24.62 o 2 14 0 240.44 233.00 28.51 o 3 14 0 6.41 -25.40 23.27 o 1 15 0 11.00 -33.41 25.26 o -10 1 1 35.51 66.15 35.57 o -9 1 1 1.61 -20.12 27.32 o -8 1 1 1665.62 1548.32 58.00 o -7 1 1 654.55 620.95 37.40 o -6 1 1 1499.89 1456.00 35.71 o -5 1 1 1094.38 1046.72 21.54 o -4 1 1 297.65 279.93 20.23 o -3 1 1 102.99 132.47 13.24 o -2 1 1 778.59 716.87 14.14 o -1 1 1 4597.03 4725.02 76.24 o 0 1 1 4444.23 4515.62 102.97 o 1 1 1 17364.40 16880.42 330.74 o 2 1 1 177.09 213.62 12.73 o 3 1 1 4324.69 4406.08 52.82 o 4 1 1 149.59 114.50 14.76 o 5 1 1 458.82 430.06 15.43 o 6 1 1 467.68 459.68 24.49 o 7 1 1 56.76 64.07 26.68 o 8 1 1 202.62 261.00 35.73 o 9 1 1 385.96 441.86 126.57 o 10 1 1 226.81 258.49 55.68 o -10 2 1 19.63 87.25 40.89 o -9 2 1 16.08 15.54 29.25 o -8 2 1 115.15 107.88 28.80 o -7 2 1 17.02 8.92 17.15 o -6 2 1 158.63 150.86 18.06 o -5 2 1 23.85 18.19 10.56 o -4 2 1 275.69 309.38 13.40 o -3 2 1 452.30 452.68 17.38 o -2 2 1 4746.23 4670.90 54.86 o -1 2 1 1612.45 1689.52 22.75 o 0 2 1 272.00 255.05 14.00 o 1 2 1 11726.63 12046.29 144.72 o 2 2 1 434.07 468.28 13.22 o 3 2 1 396.71 437.47 14.44 o 4 2 1 10.75 3.55 17.90 o 5 2 1 176.98 171.51 13.43 o 6 2 1 1.11 -20.99 15.29 o 7 2 1 0.61 19.40 17.89 o 8 2 1 0.97 36.24 28.04 o 9 2 1 173.67 156.57 35.51 o 10 2 1 9.27 -40.23 36.28 o -10 3 1 9.75 -5.43 34.62 o -9 3 1 172.35 166.54 34.93 o -8 3 1 114.40 153.86 29.91 o -7 3 1 681.07 631.79 34.86 o -6 3 1 2086.31 1992.77 38.75 o -5 3 1 2861.04 2734.96 43.79 o -4 3 1 25.78 15.23 9.11 o -3 3 1 52.30 28.59 7.86 o -2 3 1 4651.56 4441.75 94.33 o -1 3 1 36.54 24.40 6.10 o 0 3 1 28424.32 28726.83 342.47 o 1 3 1 4541.34 4222.53 92.65 o 2 3 1 117.67 108.57 8.95 o 3 3 1 414.91 385.97 14.08 o 4 3 1 5469.67 5422.15 69.56 o 5 3 1 1680.31 1591.01 32.48 o 6 3 1 368.74 354.07 24.96 o 7 3 1 528.22 523.87 27.54 o 8 3 1 164.15 148.73 32.24 o 9 3 1 187.68 204.14 53.31 o 10 3 1 36.18 39.28 38.61 o -10 4 1 4.71 -7.90 35.60 o -9 4 1 26.88 17.84 31.05 o -8 4 1 83.12 83.07 22.90 o -7 4 1 51.29 62.36 16.99 o -6 4 1 52.41 57.82 15.65 o -5 4 1 976.51 973.39 25.27 o -4 4 1 22.92 7.86 9.17 o -3 4 1 344.25 359.28 13.45 o -2 4 1 203.84 218.67 10.31 o -1 4 1 243.62 266.76 8.34 o 0 4 1 5455.03 5703.77 64.03 o 1 4 1 2710.18 2757.65 36.21 o 2 4 1 18.08 16.73 5.09 o 3 4 1 33.94 35.23 8.98 o 4 4 1 394.93 462.25 17.61 o 5 4 1 84.77 55.31 17.39 o 6 4 1 66.55 71.75 15.86 o 7 4 1 0.05 -2.80 17.87 o 8 4 1 57.16 63.39 28.15 o 9 4 1 161.27 139.31 36.07 o -10 5 1 51.11 82.21 42.39 o -9 5 1 2.52 -45.17 30.11 o -8 5 1 60.09 51.52 19.83 o -7 5 1 1027.47 986.09 38.26 o -6 5 1 818.93 825.10 26.59 o -5 5 1 1238.33 1142.69 28.46 o -4 5 1 24.09 17.39 10.22 o -3 5 1 1399.13 1355.71 26.00 o -2 5 1 1421.92 1357.09 20.51 o -1 5 1 1392.73 1313.90 19.17 o 0 5 1 2403.81 2428.70 33.44 o 1 5 1 4013.84 3869.96 63.63 o 2 5 1 267.51 245.56 9.31 o 3 5 1 771.59 696.83 15.20 o 4 5 1 896.65 918.55 35.82 o 5 5 1 188.51 201.76 17.55 o 6 5 1 443.93 464.69 22.67 o 7 5 1 565.84 561.50 29.24 o 8 5 1 103.33 112.27 24.11 o 9 5 1 81.39 82.33 45.91 o -9 6 1 46.56 34.75 50.11 o -8 6 1 137.28 127.40 21.13 o -7 6 1 0.15 -23.03 15.35 o -6 6 1 0.01 -4.54 14.39 o -5 6 1 38.14 41.92 13.80 o -4 6 1 0.06 -3.99 10.58 o -3 6 1 1066.84 1047.51 19.10 o -2 6 1 97.94 103.49 8.21 o -1 6 1 202.51 242.59 15.12 o 0 6 1 208.53 233.29 11.59 o 1 6 1 15.70 14.23 7.50 o 2 6 1 88.48 89.61 10.25 o 3 6 1 8.04 1.27 6.89 o 4 6 1 60.04 63.49 12.47 o 5 6 1 22.76 14.21 15.55 o 6 6 1 120.70 99.09 18.99 o 7 6 1 21.27 34.48 17.20 o 8 6 1 0.45 -16.67 30.45 o 9 6 1 29.83 -4.84 47.87 o -9 7 1 24.27 40.89 39.11 o -8 7 1 162.08 189.84 28.94 o -7 7 1 229.83 223.72 25.83 o -6 7 1 279.64 357.36 28.84 o -5 7 1 149.05 166.17 17.91 o -4 7 1 250.45 276.15 18.02 o -3 7 1 352.81 344.84 13.44 o -2 7 1 737.66 704.36 15.60 o -1 7 1 6090.49 6161.94 67.08 o 0 7 1 2632.62 2630.23 38.27 o 1 7 1 9.99 4.44 7.87 o 2 7 1 256.91 289.09 17.23 o 3 7 1 133.98 147.44 12.87 o 4 7 1 67.00 73.55 16.95 o 5 7 1 92.40 93.31 26.20 o 6 7 1 683.81 641.24 30.68 o 7 7 1 31.13 50.83 21.90 o 8 7 1 408.83 406.48 52.18 o 9 7 1 92.70 146.21 38.97 o -9 8 1 3.87 -21.57 40.12 o -8 8 1 0.32 -8.39 24.48 o -7 8 1 0.19 -30.42 20.28 o -6 8 1 1.23 0.94 19.39 o -5 8 1 1.45 -22.21 16.21 o -4 8 1 104.91 130.67 20.75 o -3 8 1 11.16 10.35 11.02 o -2 8 1 221.12 270.44 16.38 o -1 8 1 358.38 385.19 16.61 o 0 8 1 73.87 81.00 13.68 o 1 8 1 11.23 -8.22 9.01 o 2 8 1 0.16 -5.35 9.78 o 3 8 1 108.06 109.74 13.21 o 4 8 1 0.08 -23.10 15.40 o 5 8 1 14.45 40.70 17.75 o 6 8 1 30.70 21.15 20.08 o 7 8 1 1.04 -31.32 20.88 o 8 8 1 4.14 24.37 25.47 o -8 9 1 10.27 32.44 33.92 o -7 9 1 360.63 363.77 33.17 o -6 9 1 463.53 516.81 32.11 o -5 9 1 903.37 827.70 35.27 o -4 9 1 273.53 314.34 46.60 o -3 9 1 6.31 -7.10 18.05 o -2 9 1 112.03 130.04 19.31 o -1 9 1 981.57 1029.78 26.74 o 0 9 1 297.38 367.32 20.17 o 1 9 1 458.70 497.79 22.59 o 2 9 1 913.53 967.33 29.80 o 3 9 1 492.84 478.46 25.17 o 4 9 1 481.77 496.98 27.53 o 5 9 1 647.25 601.49 29.92 o 6 9 1 129.57 118.87 23.61 o 7 9 1 17.70 11.98 24.74 o 8 9 1 34.62 59.07 29.31 o -8 10 1 1.19 22.97 32.10 o -7 10 1 37.63 19.96 30.33 o -6 10 1 0.27 -18.11 25.69 o -5 10 1 18.56 23.44 30.96 o -4 10 1 0.45 -24.35 21.11 o -3 10 1 5.50 -11.10 21.87 o -2 10 1 15.84 6.72 12.82 o -1 10 1 53.44 61.21 14.98 o 0 10 1 41.44 31.07 13.78 o 1 10 1 7.32 5.68 14.39 o 2 10 1 2.32 4.49 14.83 o 3 10 1 10.02 47.35 23.57 o 4 10 1 64.24 81.51 24.12 o 5 10 1 31.35 32.99 23.76 o 6 10 1 1.70 -16.55 22.99 o 7 10 1 6.13 -29.00 28.79 o -7 11 1 233.63 248.02 52.71 o -6 11 1 148.56 87.16 31.39 o -5 11 1 97.47 61.95 27.99 o -4 11 1 8.95 25.96 23.62 o -3 11 1 35.70 34.51 23.56 o -2 11 1 177.24 207.00 19.72 o -1 11 1 368.60 458.64 25.47 o 0 11 1 860.55 863.31 27.44 o 1 11 1 141.11 138.65 17.46 o 2 11 1 809.15 843.49 39.80 o 3 11 1 1.16 -0.72 35.30 o 4 11 1 30.99 61.83 24.76 o 5 11 1 174.52 118.17 28.40 o 6 11 1 80.73 42.10 32.23 o 7 11 1 47.55 31.58 32.62 o -6 12 1 5.26 12.07 27.75 o -5 12 1 10.47 -24.29 27.70 o -4 12 1 11.64 23.41 25.20 o -3 12 1 0.46 -7.68 19.07 o -2 12 1 19.30 -14.48 18.41 o -1 12 1 97.91 100.47 18.13 o 0 12 1 0.82 -22.72 15.14 o 1 12 1 2.65 21.33 16.49 o 2 12 1 111.23 128.01 27.76 o 3 12 1 93.34 67.77 25.59 o 4 12 1 10.48 -0.16 26.74 o 5 12 1 17.37 -15.59 26.86 o 6 12 1 0.71 15.13 33.42 o -5 13 1 33.74 -18.85 29.92 o -4 13 1 55.30 58.98 30.07 o -3 13 1 2.36 -0.22 28.24 o -2 13 1 2.50 4.31 21.01 o -1 13 1 418.89 435.03 36.61 o 0 13 1 135.07 119.74 25.33 o 1 13 1 100.28 99.21 19.26 o 2 13 1 79.38 62.72 22.26 o 3 13 1 39.29 53.64 28.73 o 4 13 1 32.00 6.75 65.59 o 5 13 1 23.69 6.06 29.75 o -4 14 1 1.70 -6.56 30.60 o -3 14 1 3.58 -42.30 28.20 o -2 14 1 4.98 -16.66 22.59 o -1 14 1 51.93 -4.84 39.19 o 0 14 1 2.88 -13.23 17.87 o 1 14 1 0.06 -33.95 22.63 o 2 14 1 10.43 -4.53 29.51 o 3 14 1 57.09 -22.86 30.72 o -1 15 1 101.28 51.67 31.59 o 0 15 1 13.04 -4.96 35.11 o 1 15 1 17.08 6.39 26.79 o -10 0 2 50.42 124.45 51.48 o -9 0 2 2.73 -26.18 39.02 o -8 0 2 11.36 0.87 33.23 o -7 0 2 1739.58 1711.25 81.16 o -6 0 2 595.08 546.32 25.74 o -5 0 2 1226.31 1115.12 72.92 o -4 0 2 6.39 -1.59 9.31 o -3 0 2 421.55 395.25 12.89 o -2 0 2 10419.35 10625.45 183.69 o -1 0 2 10606.77 11249.68 246.72 o 1 0 2 7.08 25.04 13.63 o 2 0 2 2125.67 2112.67 51.56 o 3 0 2 25.14 48.52 17.21 o 4 0 2 7401.46 7926.08 431.31 o 5 0 2 1363.41 1334.57 38.38 o 6 0 2 50.61 60.49 35.42 o 7 0 2 138.12 91.85 42.07 o 8 0 2 780.87 824.58 65.80 o 9 0 2 218.95 208.66 57.19 o 10 0 2 54.85 67.47 53.40 o -10 1 2 0.61 -19.95 31.12 o -9 1 2 36.52 51.08 29.63 o -8 1 2 450.36 505.35 42.91 o -7 1 2 551.39 567.56 36.08 o -6 1 2 75.41 80.19 15.29 o -5 1 2 83.54 87.02 12.45 o -4 1 2 33.64 26.89 6.65 o -3 1 2 1101.84 1129.71 20.53 o -2 1 2 2225.24 2301.62 31.65 o -1 1 2 1094.90 1127.70 20.70 o 0 1 2 4.85 -3.32 4.08 o 1 1 2 9908.12 9792.27 148.32 o 2 1 2 55.82 73.79 14.07 o 3 1 2 145.35 170.80 10.19 o 4 1 2 456.43 542.21 22.97 o 5 1 2 208.76 236.38 16.00 o 6 1 2 7.04 5.58 14.82 o 7 1 2 45.99 41.76 26.02 o 8 1 2 97.06 71.24 30.67 o 9 1 2 17.64 14.95 33.09 o 10 1 2 3.30 -57.60 38.40 o -10 2 2 83.42 138.61 38.34 o -9 2 2 71.70 25.12 41.80 o -8 2 2 821.81 712.42 76.99 o -7 2 2 3110.43 2869.65 86.18 o -6 2 2 1697.58 1638.44 33.44 o -5 2 2 2324.64 2279.63 37.97 o -4 2 2 140.89 124.36 11.51 o -3 2 2 458.71 404.61 18.20 o -2 2 2 764.38 732.70 18.68 o -1 2 2 371.69 338.82 12.45 o 0 2 2 130.31 135.38 10.12 o 1 2 2 22305.55 21971.96 459.18 o 2 2 2 1044.20 988.50 25.42 o 3 2 2 5067.58 5011.50 158.93 o 4 2 2 3700.11 3848.57 53.20 o 5 2 2 165.86 170.16 14.36 o 6 2 2 30.24 49.26 16.92 o 7 2 2 72.19 70.43 19.92 o 8 2 2 119.14 124.95 34.90 o 9 2 2 184.76 224.56 39.41 o 10 2 2 150.96 110.96 82.17 o -10 3 2 0.00 21.20 35.12 o -9 3 2 29.23 59.34 29.83 o -8 3 2 58.09 31.16 25.92 o -7 3 2 15.62 0.73 14.55 o -6 3 2 21.40 16.77 13.54 o -5 3 2 23.44 7.94 10.82 o -4 3 2 22.63 8.40 8.87 o -3 3 2 444.29 473.51 14.68 o -2 3 2 349.43 338.50 12.10 o -1 3 2 246.10 290.83 10.14 o 0 3 2 13213.35 13759.15 202.63 o 1 3 2 11283.85 11977.07 176.63 o 2 3 2 1468.06 1399.24 27.50 o 3 3 2 15.16 10.49 7.67 o 4 3 2 20.65 18.32 10.04 o 5 3 2 57.84 45.40 14.64 o 6 3 2 10.16 -6.13 15.47 o 7 3 2 38.74 18.17 19.28 o 8 3 2 26.03 0.13 27.04 o 9 3 2 87.60 24.45 33.81 o -10 4 2 101.87 103.91 39.70 o -9 4 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