#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012518.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_2012518_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Hao, Qingli' 'Wu, Jiang' 'Yang, Xujie' 'Lu, Lude' 'Wang, Xin' 'Chantrapromma, Suchada' 'Razak, Ibrahim Abdul' 'Usman, Anwar' _publ_section_title ; Bis(ethylenediamine)copper(II) bis(O,O'-diethyl dithiophosphate) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m87 _journal_page_last m88 _journal_volume 58 _journal_year 2002 _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 111.157 _cell_angle_gamma 90.000 _cell_length_a 14.6683 _cell_length_b 6.9409 _cell_length_c 13.5889 _exptl_crystal_F_000 582.00 _reflns_d_resolution_high 0.7497 _[local]_cod_data_source_file os1146Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'OS1146 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.16 _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 16350.55 165.61 6020.10 o 2 0 0 3292.51 2928.51 262.83 o 3 0 0 3.28 3.73 5.19 o 4 0 0 123.76 115.99 14.16 o 5 0 0 3847.32 4209.92 280.96 o 6 0 0 1398.65 1495.72 105.44 o 7 0 0 33.57 44.27 12.55 o 8 0 0 1149.51 1409.46 103.18 o 9 0 0 6348.93 7350.67 491.27 o 10 0 0 3607.75 4273.20 293.38 o 11 0 0 556.58 583.44 53.93 o 12 0 0 154.03 132.58 26.48 o 13 0 0 311.62 340.12 42.41 o 14 0 0 1.83 4.61 27.22 o 15 0 0 9.53 38.33 36.58 o 16 0 0 81.72 90.25 46.65 o 17 0 0 107.72 102.41 54.53 o 18 0 0 169.90 173.57 57.05 o 1 1 0 9145.88 4825.57 1336.88 o 2 1 0 133.03 144.34 8.22 o 3 1 0 2884.97 2212.69 122.16 o 4 1 0 1090.61 1009.24 74.14 o 5 1 0 272.78 266.22 20.00 o 6 1 0 408.95 472.35 31.73 o 7 1 0 745.89 842.88 45.42 o 8 1 0 1856.30 2140.58 106.08 o 9 1 0 1416.87 1607.39 82.45 o 10 1 0 899.96 934.44 52.47 o 11 1 0 688.93 814.76 48.85 o 12 1 0 40.08 38.93 17.07 o 13 1 0 134.84 125.33 23.33 o 14 1 0 6.33 13.59 16.51 o 15 1 0 15.41 12.05 18.19 o 16 1 0 21.26 23.50 26.13 o 17 1 0 11.82 31.59 27.84 o 18 1 0 7.02 -19.86 34.25 o 0 2 0 2161.91 2321.63 210.62 o 1 2 0 2944.50 3082.80 163.89 o 2 2 0 10090.24 10352.16 404.77 o 3 2 0 9686.90 8987.63 413.57 o 4 2 0 6494.62 5789.96 241.70 o 5 2 0 484.36 499.48 27.96 o 6 2 0 432.51 446.58 45.61 o 7 2 0 3438.36 3630.69 196.78 o 8 2 0 2515.61 2443.10 119.39 o 9 2 0 3.53 11.67 9.00 o 10 2 0 160.87 171.79 21.92 o 11 2 0 511.63 542.06 42.53 o 12 2 0 1027.12 1052.46 100.54 o 13 2 0 58.20 70.10 20.97 o 14 2 0 42.01 48.21 21.53 o 15 2 0 116.38 145.26 28.64 o 16 2 0 10.71 29.72 24.35 o 17 2 0 7.47 10.45 36.29 o 1 3 0 1238.76 1311.54 73.51 o 2 3 0 367.18 332.33 28.54 o 3 3 0 2533.58 2250.39 100.16 o 4 3 0 22.10 32.99 6.85 o 5 3 0 2.28 4.32 7.98 o 6 3 0 196.63 211.07 19.98 o 7 3 0 1061.63 1202.90 72.41 o 8 3 0 2.78 4.86 9.11 o 9 3 0 4.01 -0.46 12.82 o 10 3 0 0.86 9.47 14.37 o 11 3 0 126.43 150.42 23.00 o 12 3 0 13.61 9.66 14.67 o 13 3 0 26.20 33.09 19.53 o 14 3 0 28.95 27.59 19.61 o 15 3 0 25.09 48.80 23.13 o 16 3 0 16.69 44.83 25.90 o 17 3 0 5.49 3.94 50.45 o 0 4 0 179.37 177.97 23.70 o 1 4 0 14.77 18.99 7.76 o 2 4 0 856.15 811.14 49.11 o 3 4 0 7617.50 7609.80 354.93 o 4 4 0 3883.90 4229.00 185.80 o 5 4 0 2017.51 2254.38 143.67 o 6 4 0 1419.32 1543.92 89.94 o 7 4 0 422.27 467.14 35.64 o 8 4 0 155.29 189.26 19.45 o 9 4 0 72.09 84.00 15.90 o 10 4 0 6.96 7.60 16.99 o 11 4 0 157.90 171.64 25.51 o 12 4 0 348.66 394.20 38.85 o 13 4 0 431.42 475.52 45.64 o 14 4 0 189.91 189.28 31.50 o 15 4 0 134.55 165.31 33.42 o 16 4 0 15.90 15.49 22.71 o 1 5 0 1649.12 1422.04 113.12 o 2 5 0 216.97 178.01 17.75 o 3 5 0 41.63 32.18 8.91 o 4 5 0 129.78 145.63 14.71 o 5 5 0 163.14 178.63 20.60 o 6 5 0 120.45 152.82 20.42 o 7 5 0 286.46 320.15 26.13 o 8 5 0 324.74 353.06 28.40 o 9 5 0 2.74 2.32 11.36 o 10 5 0 72.91 73.54 17.39 o 11 5 0 157.70 161.06 24.63 o 12 5 0 55.53 48.71 19.15 o 13 5 0 23.08 35.42 22.39 o 14 5 0 23.95 26.06 24.16 o 15 5 0 3.88 33.01 30.88 o 0 6 0 5180.70 4642.92 310.06 o 1 6 0 2214.66 1888.61 113.42 o 2 6 0 26.13 0.73 9.29 o 3 6 0 259.62 266.75 20.02 o 4 6 0 574.52 601.97 34.92 o 5 6 0 927.65 923.66 59.79 o 6 6 0 144.92 167.90 19.85 o 7 6 0 30.99 47.77 14.19 o 8 6 0 112.71 115.40 18.41 o 9 6 0 798.57 902.00 74.53 o 10 6 0 626.24 679.14 46.98 o 11 6 0 47.26 38.05 16.70 o 12 6 0 14.22 23.44 20.21 o 13 6 0 1.95 22.17 26.55 o 1 7 0 212.38 218.04 18.48 o 2 7 0 9.21 5.09 8.63 o 3 7 0 414.65 439.47 26.89 o 4 7 0 659.17 734.56 38.70 o 5 7 0 17.51 14.65 10.92 o 6 7 0 630.23 670.60 43.78 o 7 7 0 124.61 140.61 20.66 o 8 7 0 78.77 81.33 18.99 o 9 7 0 112.72 129.31 26.40 o 10 7 0 31.15 26.76 18.74 o 11 7 0 79.58 63.29 28.64 o 0 8 0 1.21 13.87 26.36 o 1 8 0 189.15 178.69 27.80 o 2 8 0 905.90 929.36 49.87 o 3 8 0 311.63 329.74 27.40 o 4 8 0 34.26 31.46 13.94 o 5 8 0 99.04 94.58 20.26 o 6 8 0 15.83 -11.73 19.19 o 7 8 0 444.12 385.96 46.10 o 8 8 0 368.87 338.82 44.85 o 9 8 0 33.43 38.46 26.40 o 3 9 0 226.31 230.62 51.02 o 4 9 0 80.40 72.39 31.87 o -18 1 1 31.04 37.79 31.27 o -17 1 1 8.62 4.72 25.59 o -16 1 1 187.36 188.20 39.07 o -15 1 1 174.74 216.13 31.65 o -14 1 1 227.29 267.78 33.23 o -13 1 1 529.17 614.09 49.02 o -12 1 1 320.99 342.17 27.38 o -11 1 1 191.27 217.03 20.54 o -10 1 1 1209.63 1232.00 65.55 o -9 1 1 189.90 211.19 18.03 o -8 1 1 62.46 54.89 9.80 o -7 1 1 2893.69 3041.23 145.88 o -6 1 1 5779.65 5679.33 266.44 o -5 1 1 8449.55 8368.55 389.69 o -4 1 1 4132.23 4130.89 193.64 o -3 1 1 4298.28 3380.35 143.28 o -2 1 1 8307.97 6510.02 249.64 o -1 1 1 8476.68 6803.59 238.11 o 0 1 1 77.91 57.31 4.45 o 1 1 1 2225.37 865.43 377.82 o 2 1 1 9376.62 8002.86 367.98 o 3 1 1 375.04 354.53 26.00 o 4 1 1 1204.77 1193.70 83.55 o 5 1 1 1847.56 1858.81 90.16 o 6 1 1 5133.57 5351.83 286.90 o 7 1 1 1923.13 2110.63 118.61 o 8 1 1 75.20 100.24 14.96 o 9 1 1 48.47 47.40 11.58 o 10 1 1 132.60 149.35 17.43 o 11 1 1 369.99 406.25 35.34 o 12 1 1 252.41 284.53 30.80 o 13 1 1 302.14 245.22 89.25 o 14 1 1 32.47 36.40 20.55 o 15 1 1 38.02 34.23 26.29 o 16 1 1 211.54 257.81 45.66 o 17 1 1 40.00 45.82 32.17 o -18 2 1 0.24 36.53 46.74 o -17 2 1 329.81 371.71 45.84 o -16 2 1 273.40 318.75 41.21 o -15 2 1 27.07 15.77 21.74 o -14 2 1 145.05 173.08 28.95 o -13 2 1 59.64 50.61 19.74 o -12 2 1 6.08 8.24 17.66 o -11 2 1 161.89 178.39 23.98 o -10 2 1 560.75 591.33 36.42 o -9 2 1 115.60 126.95 14.05 o -8 2 1 1198.74 1282.08 66.39 o -7 2 1 1330.55 1321.08 67.17 o -6 2 1 1659.73 1566.06 69.72 o -5 2 1 569.89 630.19 30.84 o -4 2 1 134.87 142.68 10.26 o -3 2 1 5149.66 5443.64 227.95 o -2 2 1 13273.46 13061.84 542.08 o -1 2 1 20.28 19.94 4.96 o 0 2 1 3057.79 2749.55 128.76 o 1 2 1 8994.27 8321.96 451.47 o 2 2 1 2681.64 2564.30 102.47 o 3 2 1 234.26 293.19 21.19 o 4 2 1 968.89 1166.89 67.40 o 5 2 1 3.21 17.77 8.88 o 6 2 1 55.24 54.97 6.12 o 7 2 1 3016.96 3162.64 150.99 o 8 2 1 1394.00 1528.05 88.48 o 9 2 1 10.17 7.18 14.35 o 10 2 1 1714.30 1957.40 116.08 o 11 2 1 1519.03 1660.54 102.07 o 12 2 1 0.95 14.15 18.81 o 13 2 1 383.42 386.42 39.07 o 14 2 1 106.54 105.19 24.69 o 15 2 1 2.39 2.69 17.97 o 16 2 1 54.21 47.01 29.69 o 17 2 1 87.28 50.93 31.77 o -17 3 1 125.38 144.12 35.56 o -16 3 1 23.35 22.68 23.54 o -15 3 1 21.46 48.21 24.47 o -14 3 1 49.74 41.30 20.06 o -13 3 1 385.32 415.24 39.64 o -12 3 1 100.25 123.89 22.51 o -11 3 1 4.20 4.94 12.66 o -10 3 1 553.72 595.13 43.82 o -9 3 1 3961.37 4228.56 249.45 o -8 3 1 2225.48 2228.24 127.50 o -7 3 1 404.00 396.93 22.49 o -6 3 1 1117.83 1122.05 52.05 o -5 3 1 1287.36 1392.94 70.07 o -4 3 1 1613.01 1438.70 80.71 o -3 3 1 147.57 138.54 10.92 o -2 3 1 4234.47 4051.16 214.70 o -1 3 1 7270.54 6480.58 340.71 o 0 3 1 1530.11 374.94 515.94 o 1 3 1 2746.94 2531.46 120.05 o 2 3 1 2658.45 2951.35 159.72 o 3 3 1 1376.23 1336.20 51.63 o 4 3 1 1596.84 1806.67 100.93 o 5 3 1 1872.27 2185.36 121.73 o 6 3 1 462.12 555.38 38.04 o 7 3 1 247.36 294.58 25.97 o 8 3 1 1582.66 1633.95 95.63 o 9 3 1 3249.97 3630.91 240.50 o 10 3 1 1129.47 1250.41 80.00 o 11 3 1 103.40 105.52 22.34 o 12 3 1 154.50 182.07 27.25 o 13 3 1 158.30 166.72 27.32 o 14 3 1 527.91 567.56 51.13 o 15 3 1 4.71 -6.11 17.42 o 16 3 1 114.04 134.79 32.69 o -16 4 1 33.81 29.41 23.35 o -15 4 1 40.13 47.23 24.50 o -14 4 1 34.73 58.71 23.77 o -13 4 1 5.08 3.43 15.64 o -12 4 1 0.25 11.62 15.99 o -11 4 1 91.40 84.67 19.45 o -10 4 1 66.96 82.26 18.99 o -9 4 1 497.66 513.53 35.13 o -8 4 1 253.18 258.97 28.45 o -7 4 1 448.34 433.67 29.24 o -6 4 1 15.71 11.82 8.50 o -5 4 1 3.95 1.20 6.72 o -4 4 1 120.05 100.14 10.16 o -3 4 1 538.26 496.52 27.88 o -2 4 1 909.34 841.41 101.95 o -1 4 1 429.32 216.36 181.89 o 0 4 1 337.01 322.40 20.34 o 1 4 1 2655.13 2690.02 128.79 o 2 4 1 1.00 -0.07 6.43 o 3 4 1 1236.25 1356.30 58.10 o 4 4 1 494.99 549.93 26.93 o 5 4 1 294.64 302.94 25.25 o 6 4 1 420.71 492.65 37.18 o 7 4 1 1045.68 1089.01 68.25 o 8 4 1 1002.06 1045.90 66.98 o 9 4 1 209.00 233.80 26.12 o 10 4 1 896.63 993.05 58.93 o 11 4 1 310.65 369.55 36.57 o 12 4 1 0.15 5.73 16.35 o 13 4 1 261.62 299.63 36.67 o 14 4 1 37.56 44.20 22.46 o 15 4 1 150.13 130.14 31.66 o 16 4 1 17.22 53.45 34.31 o -15 5 1 13.89 26.68 27.23 o -14 5 1 0.53 2.50 17.37 o -13 5 1 6.29 6.17 18.35 o -12 5 1 45.08 33.89 19.77 o -11 5 1 573.66 671.13 66.72 o -10 5 1 1039.25 1024.30 80.30 o -9 5 1 358.33 424.79 32.31 o -8 5 1 207.59 218.95 22.06 o -7 5 1 504.58 497.57 33.75 o -6 5 1 455.25 471.03 31.85 o -5 5 1 145.87 170.44 17.71 o -4 5 1 247.09 203.55 15.13 o -3 5 1 1325.33 1088.89 134.13 o -2 5 1 1486.24 564.08 399.64 o -1 5 1 895.12 629.91 86.67 o 0 5 1 1111.06 1070.45 50.41 o 1 5 1 1556.85 1490.52 75.35 o 2 5 1 1582.57 1677.12 84.06 o 3 5 1 458.28 478.73 27.81 o 4 5 1 142.83 150.24 14.67 o 5 5 1 30.47 23.52 11.80 o 6 5 1 1582.18 1719.96 139.61 o 7 5 1 1502.96 1777.71 105.65 o 8 5 1 58.06 82.87 18.50 o 9 5 1 13.04 15.50 14.22 o 10 5 1 166.73 182.36 23.01 o 11 5 1 284.13 326.98 35.37 o 12 5 1 217.10 200.95 29.92 o 13 5 1 0.51 2.37 19.34 o 14 5 1 118.39 115.28 30.56 o -13 6 1 15.77 33.72 25.80 o -12 6 1 185.13 184.44 47.86 o -11 6 1 138.97 133.09 31.49 o -10 6 1 0.73 3.81 13.08 o -9 6 1 1.80 -0.70 11.16 o -8 6 1 7.13 8.22 11.92 o -7 6 1 232.98 249.72 24.50 o -6 6 1 423.02 490.51 34.26 o -5 6 1 0.38 2.29 9.36 o -4 6 1 271.44 301.20 20.32 o -3 6 1 175.66 126.58 43.96 o -2 6 1 207.68 150.27 34.19 o -1 6 1 545.10 516.28 29.08 o 0 6 1 93.54 82.07 11.45 o 1 6 1 361.35 357.89 30.70 o 2 6 1 263.85 271.99 24.32 o 3 6 1 124.83 143.44 15.08 o 4 6 1 144.04 137.62 15.65 o 5 6 1 232.68 283.27 31.33 o 6 6 1 704.08 791.78 54.54 o 7 6 1 44.86 56.81 19.22 o 8 6 1 8.82 8.84 14.37 o 9 6 1 2.79 5.47 12.56 o 10 6 1 17.72 15.84 15.07 o 11 6 1 22.21 20.39 16.19 o 12 6 1 133.99 126.12 29.64 o 13 6 1 171.10 183.46 31.60 o -12 7 1 161.46 130.25 48.36 o -11 7 1 43.74 65.73 27.27 o -10 7 1 5.02 -0.90 20.82 o -9 7 1 4.08 11.88 18.41 o -8 7 1 42.81 33.42 19.78 o -7 7 1 145.22 147.51 29.22 o -6 7 1 615.97 624.16 73.99 o -5 7 1 747.32 787.90 47.10 o -4 7 1 314.01 360.60 24.08 o -3 7 1 272.33 302.71 19.61 o -2 7 1 247.04 194.89 51.39 o -1 7 1 109.03 126.76 15.20 o 0 7 1 13.93 13.86 9.96 o 1 7 1 33.84 32.90 10.65 o 2 7 1 214.52 212.14 20.72 o 3 7 1 283.95 289.18 22.99 o 4 7 1 550.26 580.63 35.69 o 5 7 1 645.91 711.88 51.64 o 6 7 1 191.25 207.46 22.51 o 7 7 1 20.66 28.61 14.31 o 8 7 1 14.00 25.16 15.94 o 9 7 1 0.66 -1.63 14.17 o 10 7 1 1.33 3.83 16.12 o 11 7 1 63.53 53.45 25.37 o -9 8 1 1.67 8.61 22.19 o -8 8 1 33.20 34.54 22.86 o -7 8 1 36.63 34.07 21.33 o -6 8 1 52.73 58.50 25.86 o -5 8 1 16.34 26.45 20.60 o -4 8 1 0.03 7.04 17.21 o -3 8 1 58.12 29.40 17.97 o -2 8 1 154.48 180.98 29.71 o -1 8 1 12.04 15.06 25.13 o 0 8 1 61.86 69.70 16.96 o 1 8 1 211.55 192.23 23.82 o 2 8 1 115.62 119.30 15.03 o 3 8 1 5.72 6.06 11.55 o 4 8 1 3.39 5.99 11.18 o 5 8 1 16.45 11.71 14.84 o 6 8 1 9.64 10.36 15.59 o 7 8 1 8.07 23.25 18.20 o 8 8 1 67.63 57.83 26.42 o -4 9 1 185.70 152.72 43.75 o -3 9 1 72.58 87.17 38.81 o -2 9 1 2.06 6.22 25.51 o -1 9 1 18.55 51.02 34.49 o 0 9 1 133.96 139.37 38.76 o 1 9 1 27.76 43.29 20.50 o 2 9 1 0.96 6.84 17.92 o -18 0 2 563.68 661.98 109.16 o -17 0 2 81.95 77.33 47.03 o -16 0 2 102.08 91.96 43.27 o -15 0 2 7.92 6.84 28.55 o -14 0 2 446.68 459.46 72.34 o -13 0 2 699.25 784.25 69.41 o -12 0 2 49.11 35.39 17.81 o -11 0 2 5.29 13.11 23.23 o -10 0 2 4063.62 2652.15 1004.23 o -9 0 2 7751.20 659.14 4090.92 o -8 0 2 12121.33 13065.89 1161.17 o -7 0 2 655.11 616.42 144.59 o -6 0 2 2218.32 2010.06 252.19 o -5 0 2 171.50 215.33 20.47 o -4 0 2 8012.41 6824.91 461.76 o -3 0 2 16763.99 17538.57 1146.25 o -2 0 2 283.24 268.75 16.82 o -1 0 2 4972.13 4322.95 228.66 o 0 0 2 29297.21 28082.88 1156.10 o 1 0 2 7182.92 6346.59 1048.49 o 2 0 2 1425.36 1605.96 108.51 o 3 0 2 334.21 424.09 47.55 o 4 0 2 1403.20 1828.38 172.43 o 5 0 2 5.72 7.08 15.11 o 6 0 2 1851.03 2127.78 202.50 o 7 0 2 762.69 767.05 84.46 o 8 0 2 3362.34 3669.96 340.87 o 9 0 2 2066.79 2204.97 214.09 o 10 0 2 477.57 525.47 49.25 o 11 0 2 2.68 10.66 17.00 o 12 0 2 43.21 39.92 21.45 o 13 0 2 65.30 87.88 37.00 o 14 0 2 11.21 5.37 33.92 o 15 0 2 104.31 74.43 40.09 o 16 0 2 103.87 77.95 40.57 o 17 0 2 76.87 39.00 44.32 o -18 1 2 25.47 15.63 27.24 o -17 1 2 263.47 310.96 48.53 o -16 1 2 88.46 85.76 23.80 o -15 1 2 123.54 139.11 25.51 o -14 1 2 81.87 103.17 21.97 o -13 1 2 104.80 105.24 21.55 o -12 1 2 281.45 310.61 26.17 o -11 1 2 1285.70 1405.14 74.69 o -10 1 2 3010.83 3251.39 158.31 o -9 1 2 266.16 282.32 21.21 o -8 1 2 3786.79 3604.46 172.32 o -7 1 2 1874.88 1779.83 87.43 o -6 1 2 88.62 101.84 10.27 o -5 1 2 6047.51 5616.66 262.66 o -4 1 2 3791.18 4079.59 191.40 o -3 1 2 16768.57 14237.83 657.89 o -2 1 2 1287.54 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