#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/60/2236041.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_2236041_Fobs loop_ _publ_author_name 'Ourari, Ali' 'Bounab, Nawel' 'Bouacida, Sofiane' 'Aggoun, Djouhra' _publ_section_title ; (Ethylenediamine-\k^2^N,N')bis(perchlorato-\kO)bis(pyridine-\kN)copper(II) ; _journal_coeditor_code ZJ2084 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1030 _journal_page_last m1031 _journal_volume 68 _journal_year 2012 _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 100.551 _cell_angle_gamma 90.000 _cell_length_a 7.6970 _cell_length_b 17.2380 _cell_length_c 14.2060 _exptl_crystal_F_000 980.00 _reflns_d_resolution_high 0.7397 _[local]_cod_data_source_file zj2084Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bounab in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.98 _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 2 0 0 3427.36 3137.69 48.72 o 4 0 0 1075.53 641.50 12.85 o 6 0 0 5539.51 5478.59 82.89 o 8 0 0 42.85 20.31 8.55 o 10 0 0 530.41 603.03 63.08 o 1 1 0 8729.92 6288.95 541.83 o 3 1 0 927.44 721.00 20.89 o 5 1 0 1470.51 1369.32 21.42 o 7 1 0 4320.35 4827.41 58.73 o 9 1 0 44.92 58.81 11.76 o 2 2 0 1417.77 1236.29 13.61 o 4 2 0 156.67 241.97 5.50 o 6 2 0 0.48 0.92 5.88 o 8 2 0 0.30 -2.38 4.87 o 10 2 0 129.81 88.07 22.29 o 1 3 0 978.97 1000.86 27.91 o 3 3 0 23202.21 22069.59 508.89 o 5 3 0 1319.80 1220.58 17.24 o 7 3 0 1030.97 1054.26 30.49 o 9 3 0 256.33 291.27 12.45 o 0 4 0 7485.52 5460.94 100.22 o 2 4 0 1632.17 1406.41 47.78 o 4 4 0 17320.95 17270.58 219.73 o 6 4 0 2263.76 2275.80 37.51 o 8 4 0 691.55 716.38 22.46 o 10 4 0 655.46 641.42 45.22 o 1 5 0 1055.76 1071.67 59.51 o 3 5 0 16336.54 15889.59 646.22 o 5 5 0 207.33 198.03 17.64 o 7 5 0 1300.44 1470.45 23.90 o 9 5 0 5.83 4.99 10.69 o 0 6 0 875.48 820.59 51.43 o 2 6 0 502.75 285.08 29.42 o 4 6 0 375.65 273.90 16.04 o 6 6 0 562.35 580.56 24.06 o 8 6 0 728.43 791.10 53.47 o 1 7 0 11403.41 9994.29 139.94 o 3 7 0 1927.83 1770.54 33.78 o 5 7 0 9196.67 9588.64 105.52 o 7 7 0 25.39 15.00 5.34 o 9 7 0 472.76 358.21 55.06 o 0 8 0 3105.44 3284.13 142.03 o 2 8 0 2086.28 1844.47 22.30 o 4 8 0 3847.38 4106.19 49.12 o 6 8 0 334.92 334.11 8.32 o 8 8 0 436.71 469.24 24.59 o 1 9 0 887.45 870.83 28.37 o 3 9 0 2236.24 2164.37 38.07 o 5 9 0 305.25 292.60 7.45 o 7 9 0 91.38 105.28 7.48 o 9 9 0 0.34 12.20 8.70 o 0 10 0 3955.09 4183.51 102.78 o 2 10 0 3415.20 3434.47 110.15 o 4 10 0 70.89 77.08 6.41 o 6 10 0 239.78 248.01 7.56 o 8 10 0 411.27 433.09 12.85 o 1 11 0 6602.81 6655.53 246.76 o 3 11 0 8.93 12.82 4.27 o 5 11 0 2714.78 3157.59 42.83 o 7 11 0 137.92 126.27 6.05 o 9 11 0 687.27 639.48 42.77 o 0 12 0 4232.63 4718.52 97.26 o 2 12 0 5522.31 5990.20 114.70 o 4 12 0 76.36 76.85 8.55 o 6 12 0 212.85 210.58 7.15 o 8 12 0 724.72 764.69 22.15 o 1 13 0 712.61 849.40 39.05 o 3 13 0 705.24 686.75 60.43 o 5 13 0 451.83 459.52 12.05 o 7 13 0 100.37 82.58 15.50 o 0 14 0 3584.22 4412.09 124.01 o 2 14 0 70.09 69.76 5.34 o 4 14 0 1130.23 1161.73 117.71 o 6 14 0 429.92 478.89 45.97 o 8 14 0 4.45 11.45 20.84 o 1 15 0 653.40 877.11 18.29 o 3 15 0 1542.20 1622.63 47.64 o 5 15 0 1229.97 1347.58 74.90 o 7 15 0 90.48 83.37 9.62 o 0 16 0 1426.78 1706.48 47.70 o 2 16 0 1670.26 1909.94 177.20 o 4 16 0 1286.57 1208.17 52.97 o 6 16 0 48.82 32.42 7.16 o 1 17 0 91.09 102.62 6.46 o 3 17 0 142.39 167.80 37.41 o 5 17 0 292.48 244.99 35.28 o 0 18 0 555.46 728.03 37.96 o 2 18 0 3.84 0.90 3.91 o 4 18 0 1240.51 1253.02 227.90 o 6 18 0 79.45 70.54 10.69 o 1 19 0 556.42 670.49 30.47 o 3 19 0 1128.61 1321.45 180.27 o 5 19 0 85.03 43.82 10.69 o 0 20 0 1471.43 1771.09 120.93 o 2 20 0 54.43 51.22 7.18 o 4 20 0 11.82 3.21 9.62 o 1 21 0 0.53 4.27 7.48 o 3 21 0 44.91 30.99 16.03 o 0 22 0 766.18 979.60 51.33 o 2 22 0 121.84 115.43 18.17 o 1 23 0 137.03 158.19 21.38 o -9 1 1 458.09 500.65 15.12 o -7 1 1 1385.45 1491.99 26.11 o -5 1 1 6.82 14.42 1.98 o -3 1 1 22747.72 21545.36 245.22 o -1 1 1 4528.84 3562.25 78.17 o 1 1 1 7266.69 5944.08 1103.11 o 3 1 1 1159.47 1191.85 16.61 o 5 1 1 2825.57 3024.45 36.61 o 7 1 1 1859.01 2165.64 30.61 o 9 1 1 56.03 39.61 7.48 o -10 2 1 802.81 952.06 70.58 o -8 2 1 126.82 93.22 9.09 o -6 2 1 8192.96 8794.67 112.89 o -4 2 1 3139.65 2780.22 111.28 o -2 2 1 12299.99 11371.97 111.61 o 2 2 1 2163.63 2056.59 36.06 o 4 2 1 19194.42 18030.35 347.84 o 6 2 1 169.41 144.11 10.69 o 8 2 1 1525.38 1814.50 116.13 o 10 2 1 106.13 95.88 30.55 o -9 3 1 799.48 842.72 27.81 o -7 3 1 53.58 87.26 8.55 o -5 3 1 3.23 -0.53 3.02 o -3 3 1 6665.17 5362.91 57.00 o -1 3 1 32764.80 37877.81 1193.88 o 3 3 1 187.42 232.44 4.81 o 5 3 1 1215.00 1212.13 17.19 o 7 3 1 3961.25 4485.66 238.31 o 9 3 1 157.06 115.08 28.86 o -10 4 1 28.67 33.89 45.42 o -8 4 1 839.27 922.55 67.39 o -6 4 1 1202.43 1106.07 47.10 o -4 4 1 731.88 701.56 10.19 o -2 4 1 1221.42 1273.48 15.71 o 0 4 1 4770.19 4801.95 70.13 o 2 4 1 2080.79 1814.39 40.84 o 4 4 1 550.87 430.38 7.92 o 6 4 1 3203.53 3472.59 43.03 o 8 4 1 6.47 -0.53 2.27 o -9 5 1 202.63 215.97 12.29 o -7 5 1 836.83 915.20 17.01 o -5 5 1 3305.00 3141.31 62.82 o -3 5 1 7616.70 7199.59 286.11 o -1 5 1 14178.56 13438.55 260.52 o 1 5 1 6806.40 6217.98 76.79 o 3 5 1 5557.68 5069.07 106.99 o 5 5 1 6616.87 6630.71 75.76 o 7 5 1 209.08 191.26 11.22 o 9 5 1 315.48 229.78 12.63 o -8 6 1 220.55 193.63 7.15 o -6 6 1 84.87 101.54 4.87 o -4 6 1 2422.25 2300.40 96.57 o -2 6 1 11054.93 10651.45 121.68 o 0 6 1 3003.18 2440.57 33.91 o 2 6 1 5736.70 5605.18 198.65 o 4 6 1 15989.17 16169.66 180.80 o 6 6 1 29.43 34.32 3.74 o 8 6 1 468.16 489.31 12.83 o -9 7 1 89.37 81.89 15.15 o -7 7 1 171.54 172.53 6.39 o -5 7 1 214.48 194.78 5.63 o -3 7 1 10318.21 10499.76 156.24 o -1 7 1 186.30 207.39 10.69 o 1 7 1 10589.91 10723.81 450.02 o 3 7 1 267.14 254.68 5.34 o 5 7 1 51.70 56.25 3.56 o 7 7 1 136.93 142.79 5.13 o 9 7 1 0.45 1.95 12.82 o -8 8 1 722.89 778.92 54.01 o -6 8 1 1466.61 1570.81 25.60 o -4 8 1 7318.37 7549.01 97.23 o -2 8 1 1464.76 1425.81 20.42 o 0 8 1 22.20 62.68 19.77 o 2 8 1 14030.41 14169.59 208.93 o 4 8 1 473.65 506.43 8.67 o 6 8 1 415.05 388.94 17.11 o 8 8 1 2.56 -0.99 4.53 o -9 9 1 45.49 15.54 10.50 o -7 9 1 466.12 531.89 24.59 o -5 9 1 6226.61 6936.25 85.29 o -3 9 1 312.78 285.75 6.39 o -1 9 1 6001.69 5290.68 214.02 o 1 9 1 4528.02 4187.52 130.95 o 3 9 1 1693.62 1626.17 21.97 o 5 9 1 3162.34 3510.02 43.22 o 7 9 1 149.11 138.38 11.76 o 9 9 1 990.50 950.50 49.74 o -8 10 1 1355.09 1454.14 82.93 o -6 10 1 854.17 995.87 18.86 o -4 10 1 4061.81 4548.60 161.18 o -2 10 1 56.70 130.23 6.95 o 0 10 1 3107.96 3185.85 126.80 o 2 10 1 2391.30 2235.52 38.62 o 4 10 1 7.53 14.11 6.41 o 6 10 1 5408.33 6158.27 143.51 o 8 10 1 354.64 419.47 36.88 o -9 11 1 10.30 0.55 10.17 o -7 11 1 93.05 120.48 9.62 o -5 11 1 1160.02 1230.94 21.48 o -3 11 1 14.44 14.34 3.74 o -1 11 1 18.24 26.19 3.78 o 1 11 1 783.54 810.01 12.33 o 3 11 1 78.15 53.84 11.22 o 5 11 1 1.36 3.21 4.11 o 7 11 1 82.26 70.22 11.22 o -8 12 1 614.05 624.69 15.88 o -6 12 1 440.33 454.55 11.27 o -4 12 1 238.70 236.48 24.59 o -2 12 1 1467.64 1369.30 20.00 o 0 12 1 2367.89 2709.09 48.26 o 2 12 1 21.44 38.47 14.43 o 4 12 1 305.67 302.94 12.83 o 6 12 1 643.17 667.40 15.40 o 8 12 1 62.67 41.03 6.46 o -7 13 1 554.44 581.73 27.80 o -5 13 1 481.88 549.26 41.70 o -3 13 1 386.41 374.47 18.18 o -1 13 1 6950.53 7965.95 219.01 o 1 13 1 1545.33 1670.30 86.21 o 3 13 1 794.48 754.83 66.86 o 5 13 1 743.54 859.84 19.53 o 7 13 1 297.81 295.22 21.91 o -8 14 1 816.82 816.31 31.24 o -6 14 1 20.72 20.46 5.13 o -4 14 1 800.02 888.17 72.20 o -2 14 1 2605.05 2816.27 95.96 o 0 14 1 3351.77 4027.64 59.29 o 2 14 1 2345.75 2618.82 76.10 o 4 14 1 8.99 5.10 4.53 o 6 14 1 543.95 659.60 27.80 o 8 14 1 8.54 7.73 12.82 o -7 15 1 15.14 13.18 10.69 o -5 15 1 50.85 39.42 13.89 o -3 15 1 1540.97 1635.77 60.49 o -1 15 1 1012.44 1208.00 29.96 o 1 15 1 278.08 304.49 7.70 o 3 15 1 125.28 141.52 6.46 o 5 15 1 40.07 38.39 6.31 o 7 15 1 79.18 61.99 9.62 o -6 16 1 899.74 952.32 81.82 o -4 16 1 148.84 127.82 6.31 o -2 16 1 212.10 246.99 7.15 o 0 16 1 1692.36 2135.68 40.88 o 2 16 1 86.06 90.90 5.34 o 4 16 1 1743.00 1809.53 105.99 o 6 16 1 17.29 17.10 7.48 o -7 17 1 7.31 21.37 10.69 o -5 17 1 1263.32 1425.41 92.02 o -3 17 1 1238.46 1408.31 65.27 o -1 17 1 151.47 137.15 12.83 o 1 17 1 3717.44 4918.46 81.98 o 3 17 1 1317.73 1429.24 101.66 o 5 17 1 241.25 200.29 12.01 o -6 18 1 51.68 50.23 12.83 o -4 18 1 562.05 497.04 73.25 o -2 18 1 112.39 125.45 7.54 o 0 18 1 24.26 19.47 6.31 o 2 18 1 489.58 597.50 61.48 o 4 18 1 310.61 255.91 27.26 o 6 18 1 96.91 53.44 13.89 o -5 19 1 5.19 2.14 10.69 o -3 19 1 54.76 50.27 13.89 o -1 19 1 298.75 314.62 11.14 o 1 19 1 700.86 804.86 20.36 o 3 19 1 10.83 14.66 7.69 o 5 19 1 0.61 2.14 7.48 o -4 20 1 16.81 28.86 7.48 o -2 20 1 319.91 338.83 37.95 o 0 20 1 606.32 808.48 63.62 o 2 20 1 20.45 18.80 4.99 o 4 20 1 1012.17 1137.05 50.27 o -3 21 1 1168.94 1505.23 60.98 o -1 21 1 10.02 4.63 7.65 o 1 21 1 913.08 1117.73 47.06 o 3 21 1 61.17 65.19 12.83 o -2 22 1 14.10 21.37 16.03 o 0 22 1 160.63 169.95 14.96 o 2 22 1 33.33 44.89 16.03 o -1 23 1 69.57 72.68 19.24 o 1 23 1 87.71 106.88 20.31 o -10 0 2 246.01 204.17 38.48 o -8 0 2 1495.85 1632.33 39.60 o -6 0 2 2049.06 2261.21 46.08 o -4 0 2 938.35 830.85 19.27 o 2 0 2 10102.56 8641.77 143.29 o 4 0 2 1031.04 733.43 18.20 o 6 0 2 22.02 29.92 5.34 o 8 0 2 3258.52 4159.07 66.48 o -9 1 2 1685.52 1978.39 51.38 o -7 1 2 660.28 633.95 13.98 o -5 1 2 850.63 731.18 13.23 o -3 1 2 4439.08 4039.67 94.03 o 3 1 2 794.67 650.45 19.27 o 5 1 2 6786.50 6711.74 86.89 o 7 1 2 917.31 854.71 59.91 o 9 1 2 190.89 203.31 26.66 o -10 2 2 0.97 15.18 18.17 o -8 2 2 4.09 -1.32 4.87 o -6 2 2 34.45 31.09 4.87 o -4 2 2 304.05 256.57 16.04 o -2 2 2 8792.50 8780.15 149.62 o 0 2 2 3597.72 3366.29 69.19 o 2 2 2 230.25 181.87 4.81 o 4 2 2 646.28 718.56 10.80 o 6 2 2 2488.23 2565.83 146.34 o 8 2 2 288.32 288.57 13.90 o -9 3 2 182.52 165.73 10.78 o -7 3 2 1831.80 1948.41 69.08 o -5 3 2 5387.24 5465.62 167.57 o -3 3 2 553.57 490.30 19.80 o -1 3 2 27.22 21.72 1.78 o 1 3 2 17343.25 17030.83 223.98 o 3 3 2 1131.14 943.65 18.75 o 5 3 2 5654.33 5943.78 162.69 o 7 3 2 139.92 110.50 10.15 o 9 3 2 100.27 95.12 17.60 o -10 4 2 30.43 19.29 13.17 o -8 4 2 563.06 561.12 40.63 o -6 4 2 4120.09 4680.91 160.09 o -4 4 2 1868.36 1897.99 73.99 o -2 4 2 15592.04 14356.05 297.66 o 0 4 2 1182.99 1259.01 18.79 o 2 4 2 16831.60 15450.24 622.18 o 4 4 2 12055.38 11809.22 143.90 o 6 4 2 177.15 147.38 5.63 o 8 4 2 1381.95 1518.40 25.60 o -9 5 2 345.39 386.52 47.57 o -7 5 2 155.40 162.79 14.96 o -5 5 2 6679.50 6796.54 146.76 o -3 5 2 1625.28 1506.54 34.85 o -1 5 2 131.65 126.66 3.34 o 1 5 2 20697.48 19196.68 254.78 o 3 5 2 4183.05 3926.94 66.80 o 5 5 2 4495.10 4504.47 53.48 o 7 5 2 29.39 32.63 4.53 o 9 5 2 57.88 44.63 8.97 o -10 6 2 99.04 91.74 16.90 o -8 6 2 155.99 170.74 6.95 o -6 6 2 954.38 1000.65 17.35 o -4 6 2 7146.66 6871.67 76.31 o -2 6 2 1688.94 1548.24 20.82 o 0 6 2 1077.33 883.14 16.28 o 2 6 2 5501.17 5832.02 137.33 o 4 6 2 9.95 2.94 2.75 o 6 6 2 791.03 850.09 19.25 o 8 6 2 121.24 102.48 5.63 o -9 7 2 64.55 48.69 7.94 o -7 7 2 1328.76 1507.62 26.74 o -5 7 2 5494.91 5612.33 68.77 o -3 7 2 10572.40 11404.57 559.80 o -1 7 2 454.44 350.87 6.68 o 1 7 2 8286.70 8488.03 156.18 o 3 7 2 4671.93 4244.30 58.17 o 5 7 2 505.10 426.16 8.48 o 7 7 2 718.93 720.72 32.62 o 9 7 2 800.63 854.83 32.05 o -8 8 2 369.19 372.14 11.55 o -6 8 2 143.64 161.82 9.62 o -4 8 2 6474.35 6728.38 243.32 o -2 8 2 754.42 564.86 23.01 o 0 8 2 3465.86 2812.39 111.96 o 2 8 2 12136.78 12510.75 554.27 o 4 8 2 1909.98 1923.48 28.93 o 6 8 2 2411.36 2666.11 41.71 o 8 8 2 290.16 267.25 9.07 o -9 9 2 275.63 266.85 15.30 o -7 9 2 1074.90 1128.08 46.01 o -5 9 2 357.77 358.85 17.11 o -3 9 2 20.68 17.76 2.75 o -1 9 2 1028.51 1058.61 26.77 o 1 9 2 14.63 8.55 6.41 o 3 9 2 329.80 363.80 9.62 o 5 9 2 1463.71 1514.68 24.95 o 7 9 2 85.60 71.56 6.05 o 9 9 2 2.74 14.66 14.38 o -8 10 2 326.23 357.11 10.58 o -6 10 2 8.33 16.48 5.88 o -4 10 2 3168.04 3290.25 202.85 o -2 10 2 564.60 551.19 11.14 o 0 10 2 1637.84 1523.55 69.66 o 2 10 2 167.63 172.13 5.63 o 4 10 2 14.92 8.74 4.11 o 6 10 2 314.31 344.71 21.92 o 8 10 2 9.86 13.04 6.95 o -9 11 2 66.02 56.86 25.65 o -7 11 2 2255.29 2727.51 91.58 o -5 11 2 397.33 364.09 24.06 o -3 11 2 861.75 824.25 14.84 o -1 11 2 11187.66 11375.70 581.19 o 1 11 2 591.00 450.10 9.35 o 3 11 2 6540.67 7398.90 94.81 o 5 11 2 1990.48 2242.39 33.54 o 7 11 2 945.39 1031.68 20.38 o -8 12 2 496.03 479.16 29.94 o -6 12 2 18.42 9.08 5.88 o -4 12 2 4377.66 4837.92 271.83 o -2 12 2 126.14 110.59 5.63 o 0 12 2 9544.63 10192.49 467.58 o 2 12 2 238.29 255.87 6.13 o 4 12 2 29.80 29.90 8.55 o 6 12 2 3237.97 3756.93 55.21 o 8 12 2 31.15 10.81 8.55 o -7 13 2 209.77 181.19 9.62 o -5 13 2 139.51 141.42 18.17 o -3 13 2 394.93 381.96 9.48 o -1 13 2 2249.29 2549.84 85.22 o 1 13 2 872.48 848.65 22.47 o 3 13 2 186.77 211.19 17.64 o 5 13 2 296.38 324.94 10.02 o 7 13 2 22.88 20.76 5.13 o -8 14 2 192.62 160.25 10.94 o -6 14 2 569.99 560.96 14.44 o -4 14 2 91.34 108.77 6.95 o -2 14 2 834.24 882.39 15.67 o 0 14 2 718.66 817.38 25.67 o 2 14 2 560.90 593.99 11.27 o 4 14 2 423.18 415.58 11.55 o 6 14 2 512.72 578.03 16.50 o -7 15 2 799.08 936.87 32.08 o -5 15 2 643.51 697.60 25.67 o -3 15 2 1454.76 1489.49 25.98 o -1 15 2 2515.86 2908.41 52.15 o 1 15 2 705.14 790.30 15.04 o 3 15 2 528.19 604.84 14.13 o 5 15 2 1016.14 1065.36 33.70 o 7 15 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