#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235406.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_2235406_Fobs loop_ _publ_author_name 'Khalaj, Mehdi' 'Dehghanpour, Saeed' 'Mahmoudi, Ali' 'Khalaj, Arash' 'Lough, Alan J.' _publ_section_title ; A second monoclinic polymorph of di-\m-chlorido-bis(chlorido{2-[(4-ethylphenyl)iminomethyl]pyridine-\k^2^N,N'}copper(II)) ; _journal_coeditor_code FB2253 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m920 _journal_page_last m921 _journal_volume 68 _journal_year 2012 _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 113.924 _cell_angle_gamma 90.000 _cell_length_a 7.8480 _cell_length_b 13.7160 _cell_length_c 14.4601 _exptl_crystal_F_000 700.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file fb2253Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k10145 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.67 _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 9575.36 9437.85 224.13 o 2 0 0 6632.47 6226.94 152.15 o 3 0 0 573.98 474.23 34.45 o 4 0 0 292.28 259.37 15.85 o 5 0 0 5031.95 5169.17 144.21 o 6 0 0 14.26 30.98 12.32 o 7 0 0 4146.66 4468.61 205.86 o 8 0 0 585.96 656.86 65.32 o 9 0 0 35.37 33.78 38.78 o 1 1 0 266.65 250.21 6.17 o 2 1 0 0.53 15.62 12.60 o 3 1 0 274.16 223.99 11.35 o 4 1 0 536.00 505.14 20.44 o 5 1 0 64.53 43.15 10.16 o 6 1 0 161.54 137.71 13.60 o 7 1 0 143.63 104.04 15.80 o 8 1 0 63.04 47.39 17.62 o 9 1 0 2.24 -2.50 25.05 o 0 2 0 1745.04 1771.13 64.16 o 1 2 0 24312.57 1912.67 10579.49 o 2 2 0 3489.74 3101.90 59.32 o 3 2 0 63.43 38.55 4.13 o 4 2 0 1282.98 1242.71 30.14 o 5 2 0 1497.29 1514.46 47.77 o 6 2 0 6338.49 6852.85 148.44 o 7 2 0 1534.77 1575.63 104.90 o 8 2 0 492.06 568.40 38.85 o 9 2 0 364.57 390.76 53.92 o 1 3 0 428.87 414.46 17.70 o 2 3 0 425.48 439.14 11.69 o 3 3 0 7413.47 8286.51 145.92 o 4 3 0 392.66 341.45 15.54 o 5 3 0 15.06 5.82 7.89 o 6 3 0 24.35 15.87 10.36 o 7 3 0 704.14 748.25 56.33 o 8 3 0 228.65 229.44 24.49 o 9 3 0 108.89 152.94 38.86 o 0 4 0 261.46 239.19 9.78 o 1 4 0 1453.85 1278.36 25.90 o 2 4 0 1320.58 1162.56 43.28 o 3 4 0 1129.59 1137.63 39.46 o 4 4 0 1034.82 1011.51 27.46 o 5 4 0 1686.69 1714.57 48.80 o 6 4 0 893.95 795.03 27.80 o 7 4 0 248.24 235.28 16.75 o 8 4 0 18.61 17.64 27.71 o 9 4 0 0.75 -17.56 33.95 o 1 5 0 3010.92 3018.41 89.97 o 2 5 0 67.27 40.78 8.50 o 3 5 0 3429.07 3752.09 114.58 o 4 5 0 897.80 935.98 26.47 o 5 5 0 0.05 -4.14 4.32 o 6 5 0 6.80 0.54 5.77 o 7 5 0 190.25 185.36 17.21 o 8 5 0 322.72 295.73 49.34 o 0 6 0 966.42 867.99 29.50 o 1 6 0 1575.09 1524.03 33.32 o 2 6 0 205.96 173.13 13.64 o 3 6 0 34.08 23.61 11.51 o 4 6 0 261.78 232.54 21.55 o 5 6 0 228.84 197.58 9.05 o 6 6 0 2.23 1.05 3.90 o 7 6 0 78.07 33.20 26.79 o 8 6 0 169.83 120.32 32.95 o 1 7 0 1944.00 1962.37 49.34 o 2 7 0 2584.91 2604.32 72.58 o 3 7 0 279.32 229.22 18.91 o 4 7 0 794.56 782.24 38.75 o 5 7 0 940.99 921.59 45.90 o 6 7 0 73.98 63.16 24.46 o 7 7 0 4.75 8.99 26.88 o 8 7 0 1.25 -22.88 31.79 o 0 8 0 11978.93 12712.31 320.45 o 1 8 0 2154.84 1952.30 41.09 o 2 8 0 1017.31 1010.12 29.89 o 3 8 0 915.76 913.72 42.96 o 4 8 0 547.34 560.92 33.46 o 5 8 0 1256.01 1378.13 82.21 o 6 8 0 281.54 308.88 40.11 o 7 8 0 845.99 897.59 91.12 o 8 8 0 147.05 99.27 52.17 o 1 9 0 966.20 913.10 22.63 o 2 9 0 2441.39 2516.40 52.33 o 3 9 0 658.69 637.74 34.52 o 4 9 0 5.85 8.38 14.02 o 5 9 0 410.91 281.67 44.35 o 6 9 0 36.65 88.04 37.53 o 7 9 0 0.72 -37.28 42.44 o 8 9 0 4.12 -38.28 38.28 o 0 10 0 1504.82 1415.57 48.41 o 1 10 0 2785.59 2887.19 60.23 o 2 10 0 2370.08 2489.81 53.64 o 3 10 0 543.87 498.14 34.79 o 4 10 0 2357.91 2509.46 118.41 o 5 10 0 3152.46 3383.59 175.41 o 6 10 0 3570.59 3674.24 227.50 o 7 10 0 587.85 630.74 75.97 o 1 11 0 36.10 45.47 9.84 o 2 11 0 26.48 30.00 5.14 o 3 11 0 10.77 -10.70 29.87 o 4 11 0 21.42 44.52 35.36 o 5 11 0 22.24 49.59 28.71 o 6 11 0 1.75 -10.40 27.21 o 7 11 0 0.91 -19.30 36.11 o 0 12 0 2314.74 2439.07 83.50 o 1 12 0 1745.82 1900.39 45.96 o 2 12 0 1594.34 1636.71 47.50 o 3 12 0 784.48 832.10 65.40 o 4 12 0 1186.72 1084.73 77.22 o 5 12 0 2285.68 2541.83 175.07 o 6 12 0 1536.96 1596.89 124.73 o 1 13 0 346.65 358.10 17.42 o 2 13 0 282.29 287.42 14.08 o 3 13 0 1825.72 1698.99 113.42 o 4 13 0 11.38 84.71 40.44 o 5 13 0 13.23 10.40 27.29 o 6 13 0 0.07 -16.89 32.37 o 0 14 0 3537.08 3569.45 143.45 o 1 14 0 1996.87 2039.66 63.04 o 2 14 0 236.53 242.95 34.70 o 3 14 0 226.95 209.69 37.53 o 4 14 0 106.47 -9.07 38.94 o 5 14 0 184.21 121.99 53.25 o 1 15 0 186.94 195.32 20.98 o 2 15 0 129.72 72.81 28.13 o 3 15 0 5.13 5.16 25.71 o 4 15 0 156.79 197.79 51.76 o 5 15 0 50.78 16.81 50.43 o 0 16 0 1341.53 1220.78 88.87 o 1 16 0 648.20 618.84 57.66 o 2 16 0 2.10 0.00 25.38 o 3 16 0 124.30 84.46 35.86 o 4 16 0 121.87 106.76 50.18 o 1 17 0 37.76 -4.99 24.80 o 2 17 0 82.16 44.02 30.21 o -9 1 1 432.19 452.94 37.77 o -8 1 1 216.93 190.62 21.70 o -7 1 1 385.19 388.99 20.54 o -6 1 1 97.92 92.88 10.37 o -5 1 1 3273.78 3308.90 118.12 o -4 1 1 2299.58 2060.68 42.83 o -3 1 1 1955.59 1721.35 36.13 o -2 1 1 3768.33 3288.03 62.17 o -1 1 1 13949.38 13177.66 215.98 o 1 1 1 15401.36 16304.45 310.48 o 2 1 1 10560.63 10425.16 206.99 o 3 1 1 3503.39 3604.69 70.98 o 4 1 1 4.47 4.84 5.20 o 5 1 1 111.80 88.26 11.12 o 6 1 1 1315.20 1313.44 38.53 o 7 1 1 1346.75 1576.04 68.02 o 8 1 1 1095.86 1193.41 65.72 o 9 1 1 189.47 115.16 36.28 o -9 2 1 5.30 33.95 30.21 o -8 2 1 3.82 -17.22 17.22 o -7 2 1 10.60 18.15 10.08 o -6 2 1 106.73 93.41 9.51 o -5 2 1 240.62 212.05 18.69 o -4 2 1 2619.04 2548.37 51.98 o -3 2 1 10871.36 11064.63 191.85 o -2 2 1 11600.26 11368.54 195.78 o -1 2 1 1340.57 1307.87 29.83 o 0 2 1 7172.81 7031.10 153.97 o 1 2 1 2319.70 2555.53 45.63 o 2 2 1 872.42 969.19 21.36 o 3 2 1 994.78 938.22 30.74 o 4 2 1 860.39 840.82 21.79 o 5 2 1 1831.73 1854.99 78.12 o 6 2 1 169.76 135.63 15.36 o 7 2 1 644.27 753.14 40.44 o 8 2 1 264.22 259.28 42.60 o 9 2 1 23.35 36.28 45.02 o -9 3 1 1.11 30.21 39.03 o -8 3 1 47.47 30.04 14.82 o -7 3 1 235.73 201.72 21.72 o -6 3 1 3058.96 3164.90 78.61 o -5 3 1 2752.84 2767.52 58.68 o -4 3 1 1989.79 1779.15 55.60 o -3 3 1 3190.23 3106.50 58.91 o -2 3 1 251.66 284.16 7.73 o -1 3 1 12.19 45.17 12.95 o 0 3 1 4450.03 4631.96 122.41 o 1 3 1 5240.23 5420.35 106.13 o 2 3 1 4016.98 3979.37 72.15 o 3 3 1 161.19 263.27 17.52 o 4 3 1 862.27 795.97 33.57 o 5 3 1 612.56 540.36 23.94 o 6 3 1 330.10 277.47 14.97 o 7 3 1 640.05 618.76 42.27 o 8 3 1 214.48 136.63 35.11 o -9 4 1 272.49 265.11 53.09 o -8 4 1 89.22 81.88 16.80 o -7 4 1 141.68 100.74 12.90 o -6 4 1 3.21 -5.65 6.14 o -5 4 1 940.49 901.00 24.11 o -4 4 1 5383.35 5225.42 95.15 o -3 4 1 7806.59 7345.94 127.58 o -2 4 1 4717.38 4474.63 131.72 o -1 4 1 16.83 34.11 18.88 o 0 4 1 12.75 20.41 3.37 o 1 4 1 6.49 7.76 2.08 o 2 4 1 1348.03 1273.69 42.75 o 3 4 1 3236.43 3348.85 62.67 o 4 4 1 2604.47 2664.01 56.16 o 5 4 1 1093.03 1084.49 49.53 o 6 4 1 1827.80 1786.68 70.21 o 7 4 1 682.73 768.93 46.21 o 8 4 1 395.79 342.66 49.01 o -9 5 1 28.94 -18.97 48.10 o -8 5 1 64.07 40.69 40.69 o -7 5 1 25.57 18.43 15.77 o -6 5 1 328.59 336.54 14.92 o -5 5 1 1122.11 1196.18 30.82 o -4 5 1 803.85 776.66 47.63 o -3 5 1 6.86 8.99 3.39 o -2 5 1 288.28 284.97 14.83 o -1 5 1 1633.32 1596.92 56.88 o 0 5 1 174.07 190.40 7.08 o 1 5 1 349.95 330.05 17.78 o 2 5 1 1863.91 1921.99 57.33 o 3 5 1 426.38 397.47 23.26 o 4 5 1 563.34 572.22 15.00 o 5 5 1 358.14 344.28 20.61 o 6 5 1 32.34 13.98 9.40 o 7 5 1 6.59 0.21 64.53 o 8 5 1 53.52 45.27 30.21 o -8 6 1 72.86 31.87 28.04 o -7 6 1 124.07 123.29 13.60 o -6 6 1 3.13 -0.63 9.95 o -5 6 1 1021.96 1016.13 25.57 o -4 6 1 3078.80 3002.60 95.09 o -3 6 1 2691.69 2537.02 79.56 o -2 6 1 3560.25 3496.16 75.54 o -1 6 1 466.85 452.86 12.18 o 0 6 1 4258.07 4324.93 91.76 o 1 6 1 2571.70 2398.68 46.10 o 2 6 1 9982.31 9963.88 256.25 o 3 6 1 5544.50 5607.10 152.35 o 4 6 1 1977.00 1978.31 74.21 o 5 6 1 203.08 201.80 26.25 o 6 6 1 91.10 50.47 5.76 o 7 6 1 150.57 116.66 31.70 o 8 6 1 169.48 167.59 44.10 o -8 7 1 54.00 76.80 35.86 o -7 7 1 50.23 76.05 41.27 o -6 7 1 2.52 -10.40 19.47 o -5 7 1 101.28 71.84 16.63 o -4 7 1 741.26 656.45 48.35 o -3 7 1 203.09 160.86 20.51 o -2 7 1 790.30 750.70 32.08 o -1 7 1 2210.60 2224.75 75.39 o 0 7 1 3028.18 3098.28 81.17 o 1 7 1 879.74 828.46 19.12 o 2 7 1 73.24 55.48 11.63 o 3 7 1 93.28 79.15 16.89 o 4 7 1 100.50 98.58 16.33 o 5 7 1 8.69 -9.07 18.06 o 6 7 1 49.41 29.46 23.05 o 7 7 1 163.39 69.90 30.54 o 8 7 1 48.53 58.08 35.36 o -8 8 1 351.64 260.37 59.00 o -7 8 1 109.49 98.27 37.53 o -6 8 1 1079.45 1122.26 75.72 o -5 8 1 459.39 467.89 48.68 o -4 8 1 329.70 321.92 29.79 o -3 8 1 1023.31 981.71 40.15 o -2 8 1 450.05 454.53 18.99 o -1 8 1 198.97 204.85 9.04 o 0 8 1 195.34 252.24 10.61 o 1 8 1 3959.65 4052.90 78.46 o 2 8 1 8332.38 8482.02 220.78 o 3 8 1 3704.71 3831.48 142.00 o 4 8 1 749.15 723.66 41.45 o 5 8 1 5.60 3.91 20.72 o 6 8 1 46.12 5.16 24.38 o 7 8 1 20.81 13.98 29.29 o 8 8 1 73.87 20.22 49.34 o -8 9 1 77.68 96.44 41.11 o -7 9 1 272.14 240.89 55.75 o -6 9 1 784.77 822.54 71.89 o -5 9 1 2451.38 2578.52 129.31 o -4 9 1 581.29 501.76 33.93 o -3 9 1 529.97 560.75 29.42 o -2 9 1 336.52 318.33 13.08 o -1 9 1 122.94 135.42 9.36 o 0 9 1 643.63 610.67 17.76 o 1 9 1 1863.74 1809.48 51.04 o 2 9 1 5937.58 6144.32 137.40 o 3 9 1 3242.20 3175.54 110.57 o 4 9 1 629.88 640.14 52.09 o 5 9 1 644.10 700.22 59.58 o 6 9 1 676.32 551.52 66.90 o 7 9 1 365.60 463.32 75.31 o -7 10 1 2.33 53.17 37.61 o -6 10 1 0.66 3.91 23.55 o -5 10 1 147.32 109.26 28.96 o -4 10 1 438.62 474.88 46.35 o -3 10 1 1.81 2.12 12.89 o -2 10 1 32.78 29.96 4.94 o -1 10 1 14.86 12.98 5.29 o 0 10 1 12.56 8.37 10.63 o 1 10 1 373.08 413.51 15.14 o 2 10 1 1258.70 1335.92 32.69 o 3 10 1 1842.83 1737.29 68.36 o 4 10 1 47.92 16.89 22.13 o 5 10 1 110.07 64.74 29.79 o 6 10 1 12.70 23.13 29.62 o 7 10 1 6.39 -5.08 29.37 o -7 11 1 516.76 594.79 70.23 o -6 11 1 2152.33 2340.63 169.00 o -5 11 1 3486.39 3865.87 205.78 o -4 11 1 2170.28 2217.64 117.91 o -3 11 1 5548.21 5684.79 177.37 o -2 11 1 79.92 77.33 12.88 o -1 11 1 9.12 12.11 6.84 o 0 11 1 645.07 643.80 28.24 o 1 11 1 3271.14 3421.77 80.25 o 2 11 1 2690.07 2828.07 63.33 o 3 11 1 44.94 29.87 22.13 o 4 11 1 1582.13 1629.76 104.18 o 5 11 1 543.89 481.79 51.84 o 6 11 1 221.97 200.95 54.09 o -6 12 1 89.33 98.02 39.19 o -5 12 1 1.06 48.59 32.87 o -4 12 1 265.58 222.67 43.52 o -3 12 1 554.86 495.43 50.09 o -2 12 1 14.66 10.43 7.89 o -1 12 1 320.32 311.37 15.42 o 0 12 1 196.91 207.93 12.67 o 1 12 1 195.87 190.27 11.63 o 2 12 1 700.57 707.37 30.69 o 3 12 1 485.81 493.85 48.01 o 4 12 1 85.08 28.54 33.70 o 5 12 1 0.75 33.62 28.46 o 6 12 1 0.24 33.53 30.95 o -6 13 1 614.17 552.35 79.72 o -5 13 1 1283.77 1316.14 115.50 o -4 13 1 1480.30 1504.94 111.83 o -3 13 1 71.21 68.23 31.45 o -2 13 1 97.41 101.47 9.42 o -1 13 1 290.39 289.17 14.68 o 0 13 1 1087.16 1132.57 38.58 o 1 13 1 2515.24 2579.73 72.85 o 2 13 1 1815.27 1927.34 103.11 o 3 13 1 1177.43 1264.47 86.71 o 4 13 1 60.46 47.85 29.79 o 5 13 1 64.83 -14.23 45.27 o 6 13 1 464.28 435.19 68.23 o -5 14 1 81.55 65.32 33.95 o -4 14 1 304.32 302.14 45.77 o -3 14 1 10.74 9.15 23.47 o -2 14 1 91.85 82.70 15.45 o -1 14 1 2.35 10.54 15.23 o 0 14 1 126.81 157.23 12.30 o 1 14 1 1415.53 1459.54 48.18 o 2 14 1 1344.12 1242.00 81.88 o 3 14 1 921.39 975.98 78.55 o 4 14 1 50.45 79.97 32.29 o 5 14 1 40.37 38.69 39.94 o -5 15 1 108.91 35.20 33.87 o -4 15 1 105.88 108.01 35.11 o -3 15 1 11.13 6.49 27.21 o -2 15 1 51.12 19.30 21.88 o -1 15 1 388.48 398.39 27.96 o 0 15 1 1550.31 1599.90 65.15 o 1 15 1 897.46 989.42 67.57 o 2 15 1 368.07 318.45 49.51 o 3 15 1 4.45 43.52 39.69 o 4 15 1 307.86 330.10 55.25 o -4 16 1 338.62 306.71 51.76 o -3 16 1 1237.93 1232.26 102.02 o -2 16 1 467.28 452.91 53.67 o -1 16 1 57.90 57.89 17.03 o 0 16 1 559.11 569.65 36.60 o 1 16 1 208.91 197.79 34.87 o 2 16 1 1346.33 1296.75 102.35 o 3 16 1 371.55 399.33 59.83 o -2 17 1 4.84 -24.05 29.12 o -1 17 1 0.09 23.71 32.45 o 0 17 1 90.89 58.41 32.87 o 1 17 1 113.44 35.78 37.03 o 2 17 1 82.43 61.33 32.54 o -9 0 2 149.26 137.38 32.78 o -8 0 2 5.89 -1.25 17.72 o -7 0 2 848.44 836.61 101.89 o -6 0 2 102.69 72.36 13.28 o -5 0 2 27.32 16.88 9.53 o -4 0 2 150.83 87.41 9.37 o -3 0 2 1207.73 1096.11 34.74 o -2 0 2 53.92 59.91 5.19 o -1 0 2 3.33 8.03 2.82 o 0 0 2 224.23 247.89 9.18 o 1 0 2 4033.80 4447.14 114.20 o 2 0 2 1802.58 2008.09 56.37 o 3 0 2 431.92 471.70 20.65 o 4 0 2 1067.89 1105.07 41.71 o 5 0 2 5.08 -8.60 9.34 o 6 0 2 65.02 43.13 12.47 o 8 0 2 289.08 239.65 36.45 o -9 1 2 20.25 -8.25 29.00 o -8 1 2 5.88 -14.75 14.75 o -7 1 2 8.33 -3.93 10.66 o -6 1 2 510.22 471.30 37.40 o -5 1 2 751.31 663.02 28.40 o -4 1 2 5977.10 6238.67 112.55 o -3 1 2 2215.89 1987.89 40.86 o -2 1 2 1846.34 1703.71 38.82 o -1 1 2 1636.27 1544.93 29.80 o 0 1 2 7472.97 7551.33 125.07 o 1 1 2 16.27 30.14 3.01 o 2 1 2 154.22 176.35 7.89 o 3 1 2 1408.74 1468.02 32.76 o 4 1 2 979.45 944.89 33.35 o 5 1 2 3.34 9.47 6.51 o 6 1 2 158.20 152.51 14.70 o 7 1 2 84.47 64.84 17.31 o 8 1 2 60.90 39.21 17.28 o -9 2 2 131.74 87.81 21.05 o -8 2 2 0.15 -11.43 18.35 o -7 2 2 467.74 398.03 43.00 o -6 2 2 211.72 202.39 19.59 o -5 2 2 266.64 257.57 12.45 o -4 2 2 2383.15 2303.52 47.33 o -3 2 2 741.03 677.93 16.18 o -2 2 2 17.56 18.38 3.14 o -1 2 2 3873.02 3850.02 70.90 o 0 2 2 60.25 66.77 4.73 o 1 2 2 2378.93 2354.29 45.94 o 2 2 2 1618.05 1606.06 32.16 o 3 2 2 856.65 857.09 20.27 o 4 2 2 50.31 34.16 6.64 o 5 2 2 1702.87 1721.64 45.29 o 6 2 2 0.02 1.92 15.00 o 7 2 2 32.84 26.04 12.36 o 8 2 2 123.56 77.11 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