#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:53:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200788.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_2200788_Fobs loop_ _publ_author_name 'Willett, Roger D.' _publ_section_title ; Aqua-di-\m~2~-chloro-bis(diethylenetriamine)dicopper(II) dichloride ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m605 _journal_page_last m606 _journal_volume 57 _journal_year 2001 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.333 _cell_angle_gamma 90.000 _cell_length_a 6.7155 _cell_length_b 14.6106 _cell_length_c 10.3011 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7695 _cod_data_source_file wn6069Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cc02 in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.66 _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' '-x, -y, -z' 'x, -y-1/2, z' 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 17935.57 18134.48 336.31 o 2 0 0 2249.44 1963.50 39.04 o 3 0 0 335.97 352.24 15.10 o 4 0 0 1555.89 1739.21 55.98 o 5 0 0 901.10 885.04 41.78 o 6 0 0 3238.93 3240.18 99.26 o 7 0 0 738.54 729.74 40.08 o 8 0 0 7.12 -1.10 4.93 o 1 1 0 53.10 58.11 1.32 o 2 1 0 3.33 1.64 0.97 o 3 1 0 48.94 44.94 1.78 o 4 1 0 298.76 277.31 8.62 o 5 1 0 442.97 392.45 14.77 o 6 1 0 732.71 664.73 22.52 o 7 1 0 397.17 377.22 17.83 o 8 1 0 0.16 -2.47 4.93 o 1 2 0 1171.22 1089.65 45.00 o 2 2 0 4.33 2.74 1.37 o 3 2 0 604.91 557.76 28.31 o 4 2 0 354.10 332.34 14.82 o 5 2 0 134.21 96.51 5.48 o 6 2 0 2150.36 1953.31 80.49 o 7 2 0 716.69 706.63 32.67 o 8 2 0 24.71 23.02 4.93 o 1 3 0 877.26 857.82 57.05 o 2 3 0 1172.94 1122.23 35.62 o 3 3 0 371.99 362.95 18.39 o 4 3 0 69.09 72.92 3.56 o 5 3 0 57.09 60.03 3.29 o 6 3 0 665.05 583.96 38.99 o 7 3 0 339.00 334.89 15.91 o 8 3 0 0.97 9.87 4.93 o 0 4 0 10574.26 8630.59 101.59 o 1 4 0 6332.22 5979.29 243.54 o 2 4 0 4.75 12.06 1.92 o 3 4 0 190.36 172.80 8.23 o 4 4 0 3.92 5.76 2.74 o 5 4 0 344.81 339.09 18.38 o 6 4 0 1367.64 1334.80 67.11 o 7 4 0 770.30 735.52 35.42 o 8 4 0 24.51 29.05 5.48 o 1 5 0 58.99 54.34 2.42 o 2 5 0 181.91 177.21 7.68 o 3 5 0 293.17 296.07 12.90 o 4 5 0 377.88 377.88 21.40 o 5 5 0 284.35 290.20 12.34 o 6 5 0 619.47 601.97 29.10 o 7 5 0 334.72 304.99 17.83 o 8 5 0 1.15 -1.37 5.48 o 0 6 0 32413.91 25396.35 1173.30 o 1 6 0 13073.95 13382.52 260.04 o 2 6 0 98.80 81.71 2.74 o 3 6 0 96.36 104.18 7.68 o 4 6 0 136.57 149.98 4.66 o 5 6 0 1185.09 1333.70 64.35 o 6 6 0 954.81 1178.27 53.30 o 7 6 0 712.31 729.35 41.72 o 8 6 0 11.84 4.39 5.76 o 2 7 0 335.00 354.31 18.39 o 3 7 0 102.62 111.31 6.31 o 4 7 0 57.28 83.88 4.11 o 5 7 0 158.74 182.88 5.48 o 6 7 0 324.29 357.93 15.09 o 7 7 0 233.72 267.89 10.69 o 8 7 0 0.17 2.47 5.76 o 0 8 0 7349.51 6632.69 117.60 o 2 8 0 1.85 3.56 3.29 o 3 8 0 249.17 264.96 11.79 o 4 8 0 608.65 629.84 29.10 o 5 8 0 443.33 428.58 23.60 o 6 8 0 790.77 876.17 47.78 o 7 8 0 495.67 554.74 29.08 o 1 9 0 67.23 69.24 2.69 o 3 9 0 34.88 32.07 4.11 o 4 9 0 57.23 46.32 4.39 o 5 9 0 109.55 131.86 6.03 o 6 9 0 263.50 253.11 9.60 o 7 9 0 131.23 111.85 6.58 o 0 10 0 7630.24 7054.72 133.35 o 1 10 0 3024.61 2828.84 114.64 o 4 10 0 132.46 150.79 8.77 o 5 10 0 143.76 172.99 10.69 o 6 10 0 761.87 799.98 42.55 o 7 10 0 199.38 203.71 8.23 o 1 11 0 0.83 0.00 2.52 o 2 11 0 1.44 0.55 4.38 o 4 11 0 74.49 92.10 7.95 o 5 11 0 118.44 157.35 11.24 o 6 11 0 221.58 214.97 14.53 o 7 11 0 96.90 86.35 6.85 o 0 12 0 2301.59 1992.49 81.12 o 1 12 0 348.26 379.90 12.40 o 2 12 0 21.16 15.62 4.11 o 4 12 0 23.85 23.02 5.76 o 5 12 0 126.69 154.34 6.85 o 6 12 0 281.89 329.89 14.53 o 1 13 0 34.29 20.45 4.39 o 2 13 0 184.78 180.14 9.87 o 3 13 0 17.83 21.10 5.48 o 5 13 0 21.62 26.86 6.58 o 6 13 0 67.73 89.63 7.13 o 0 14 0 1745.62 1676.01 77.08 o 1 14 0 662.23 668.43 26.78 o 2 14 0 65.87 83.05 4.93 o 3 14 0 29.55 35.63 5.48 o 1 15 0 0.82 -3.19 3.19 o 2 15 0 35.03 26.86 5.21 o 3 15 0 110.51 94.30 7.68 o 4 15 0 86.36 88.81 6.85 o 0 16 0 1221.07 1330.46 61.29 o 1 16 0 860.08 889.02 29.03 o 2 16 0 170.86 182.04 11.24 o 3 16 0 2.65 -4.38 5.48 o 4 16 0 41.93 38.37 6.58 o 1 17 0 15.66 19.97 3.78 o 2 17 0 11.13 6.58 5.48 o 3 17 0 0.14 -5.76 5.76 o 0 18 0 66.73 54.27 6.03 o 1 18 0 21.13 19.79 7.26 o 2 18 0 1.09 -5.76 5.76 o -8 0 1 193.12 182.05 10.14 o -7 0 1 342.07 376.87 21.39 o -6 0 1 292.24 275.38 13.17 o -5 0 1 1.03 1.92 3.01 o -4 0 1 456.96 420.90 21.96 o -3 0 1 1572.45 1521.68 43.93 o -2 0 1 3466.99 3232.71 51.47 o -1 0 1 185.92 187.25 6.32 o 0 0 1 21.18 33.36 1.05 o 1 0 1 0.09 4.38 0.82 o 2 0 1 0.78 -0.55 1.37 o 3 0 1 1660.99 1485.97 45.05 o 4 0 1 426.64 379.10 19.22 o 5 0 1 19.58 22.20 3.01 o 6 0 1 58.97 89.08 5.48 o 7 0 1 3.04 3.29 4.38 o 8 0 1 232.77 206.19 7.40 o -8 1 1 3.78 0.87 3.67 o -7 1 1 1194.26 1090.92 40.69 o -6 1 1 1391.54 1301.91 45.03 o -5 1 1 148.71 133.18 6.31 o -4 1 1 3138.32 2917.04 147.47 o -3 1 1 9711.94 9428.89 76.56 o -2 1 1 163.59 229.01 8.23 o -1 1 1 18221.26 18948.88 268.29 o 0 1 1 4377.61 4422.27 356.83 o 1 1 1 2897.87 3050.65 184.46 o 2 1 1 5949.57 5598.17 282.46 o 3 1 1 19313.62 18736.70 652.37 o 4 1 1 1639.77 1438.16 78.74 o 5 1 1 124.59 101.18 4.25 o 6 1 1 166.54 143.60 4.81 o 7 1 1 15.83 8.73 4.39 o 8 1 1 94.03 87.12 4.06 o -8 2 1 135.41 114.86 7.40 o -7 2 1 388.22 338.50 18.65 o -6 2 1 340.76 280.90 20.85 o -5 2 1 52.51 44.95 3.29 o -4 2 1 1.96 2.74 2.47 o -3 2 1 51.56 52.36 2.19 o -2 2 1 17.01 17.27 1.64 o -1 2 1 64.49 60.76 2.47 o 0 2 1 1.89 0.69 0.58 o 2 2 1 2866.15 2994.53 55.30 o 3 2 1 4523.74 4623.67 80.65 o 4 2 1 1124.93 1003.76 46.51 o 5 2 1 312.30 257.04 12.07 o 6 2 1 162.14 131.60 6.31 o 7 2 1 3.16 3.01 4.38 o 8 2 1 163.89 163.94 10.69 o -8 3 1 10.03 10.14 5.21 o -7 3 1 850.88 794.72 42.29 o -6 3 1 1022.25 1083.59 56.06 o -5 3 1 16.44 18.91 3.29 o -4 3 1 1047.01 1173.50 48.98 o -3 3 1 4025.46 4090.75 75.97 o -2 3 1 1177.99 1206.64 36.17 o -1 3 1 1816.04 1883.69 62.22 o 0 3 1 13449.14 14042.12 1507.99 o 2 3 1 1882.07 1895.37 48.24 o 3 3 1 6109.06 6265.52 97.20 o 4 3 1 333.49 331.74 17.56 o 5 3 1 52.73 71.27 3.56 o 6 3 1 401.35 429.36 19.48 o 7 3 1 46.80 51.80 4.66 o 8 3 1 98.94 95.39 5.76 o -8 4 1 103.38 110.20 6.03 o -7 4 1 382.63 411.46 22.49 o -6 4 1 143.73 158.47 9.05 o -5 4 1 0.10 -1.64 3.29 o -4 4 1 86.68 79.50 3.29 o -3 4 1 274.20 251.07 13.17 o -2 4 1 260.33 234.94 12.35 o -1 4 1 281.78 250.29 15.10 o 0 4 1 17.16 22.65 1.92 o 1 4 1 10.89 23.02 2.19 o 2 4 1 342.41 370.41 19.22 o 3 4 1 1215.95 1243.42 48.22 o 4 4 1 372.59 398.46 18.39 o 5 4 1 187.66 188.38 15.08 o 6 4 1 192.34 188.92 12.61 o 7 4 1 3.23 5.76 4.66 o 8 4 1 104.81 116.77 6.03 o -8 5 1 29.30 22.47 5.76 o -7 5 1 397.62 433.96 21.94 o -6 5 1 980.11 941.04 52.48 o -5 5 1 0.57 -0.82 3.56 o -4 5 1 2512.96 2754.12 78.24 o -3 5 1 1265.96 1291.08 49.32 o -2 5 1 16.05 22.20 1.92 o -1 5 1 25.58 16.88 1.25 o 0 5 1 1260.49 1207.99 129.46 o 1 5 1 1860.30 1752.72 37.72 o 2 5 1 5236.53 5187.64 96.73 o 3 5 1 4304.64 4301.76 91.19 o 4 5 1 1790.27 1753.96 65.63 o 5 5 1 4.04 4.93 3.56 o 6 5 1 157.17 119.54 4.66 o 7 5 1 31.12 29.33 4.93 o 8 5 1 115.27 115.13 6.30 o -8 6 1 105.29 110.19 6.58 o -7 6 1 299.62 330.19 16.45 o -6 6 1 105.35 97.86 4.93 o -5 6 1 1.97 1.64 3.56 o -4 6 1 125.74 143.12 9.32 o -3 6 1 451.70 514.77 29.65 o -2 6 1 325.39 310.70 17.02 o -1 6 1 174.71 177.99 16.46 o 1 6 1 42.53 43.92 2.89 o 2 6 1 73.19 70.73 3.29 o 3 6 1 938.00 970.36 47.58 o 4 6 1 505.33 518.83 25.53 o 5 6 1 16.77 16.99 3.84 o 6 6 1 72.71 91.55 4.93 o 7 6 1 0.28 -4.93 4.93 o 8 6 1 124.83 138.98 6.85 o -8 7 1 82.35 97.31 6.30 o -7 7 1 480.16 528.40 22.22 o -6 7 1 954.95 1002.67 48.35 o -5 7 1 225.37 248.45 10.97 o -4 7 1 2007.87 2099.39 78.88 o -3 7 1 3635.66 3752.59 91.36 o -2 7 1 3556.85 3674.87 84.55 o -1 7 1 7876.73 7806.93 451.24 o 1 7 1 0.05 34.56 16.03 o 3 7 1 5378.65 5622.82 124.01 o 4 7 1 2556.05 2711.27 91.16 o 5 7 1 38.11 58.65 4.39 o 6 7 1 216.32 253.64 15.08 o 7 7 1 7.71 4.38 5.21 o -7 8 1 256.83 204.56 10.69 o -6 8 1 219.20 208.94 8.23 o -5 8 1 71.51 80.59 4.66 o -4 8 1 21.69 24.39 3.84 o -3 8 1 43.85 39.47 3.56 o -2 8 1 30.22 21.93 3.01 o -1 8 1 7.44 7.54 2.13 o 0 8 1 0.13 -2.03 2.03 o 1 8 1 283.83 240.10 8.42 o 3 8 1 2184.66 2252.12 88.06 o 4 8 1 912.44 1075.29 50.29 o 5 8 1 103.60 105.81 4.66 o 6 8 1 62.85 65.78 5.21 o 7 8 1 6.40 10.96 5.21 o -7 9 1 455.00 451.81 20.03 o -6 9 1 279.90 317.84 15.36 o -5 9 1 25.46 30.70 4.66 o -4 9 1 589.56 706.61 36.51 o -3 9 1 2111.52 2301.52 82.49 o -2 9 1 1458.21 1556.88 71.07 o 0 9 1 1573.96 1562.96 45.90 o 1 9 1 42.52 30.74 2.13 o 2 9 1 1582.15 1504.83 71.65 o 3 9 1 3082.92 3783.36 119.54 o 4 9 1 356.03 438.93 20.03 o 5 9 1 33.78 35.36 4.66 o 6 9 1 163.70 212.20 6.58 o 7 9 1 3.14 -1.37 5.48 o -7 10 1 145.58 155.16 17.82 o -6 10 1 75.27 99.77 9.59 o -5 10 1 23.94 18.36 4.93 o -4 10 1 98.59 92.38 4.93 o -3 10 1 299.25 311.33 10.70 o -2 10 1 475.54 500.37 25.80 o 0 10 1 0.68 3.56 3.01 o 1 10 1 138.95 120.73 4.94 o 2 10 1 3.80 0.55 3.84 o 4 10 1 44.93 60.85 6.03 o 5 10 1 60.86 80.86 5.48 o 6 10 1 21.51 26.86 5.48 o 7 10 1 2.99 4.93 5.76 o -7 11 1 185.60 155.45 7.40 o -6 11 1 178.02 205.90 10.14 o -5 11 1 0.05 -4.93 4.93 o -4 11 1 260.15 311.81 11.24 o -3 11 1 420.09 459.04 22.22 o -1 11 1 252.14 250.50 9.87 o 0 11 1 132.18 153.68 6.31 o 1 11 1 128.56 146.59 6.99 o 2 11 1 732.19 709.44 37.63 o 5 11 1 113.97 104.99 6.03 o 6 11 1 40.05 24.12 6.03 o -6 12 1 47.98 43.03 6.03 o -5 12 1 0.04 -3.84 5.48 o -4 12 1 4.31 7.95 5.21 o -3 12 1 0.25 1.92 5.21 o -1 12 1 19.52 25.88 3.00 o 0 12 1 61.14 73.66 3.00 o 1 12 1 13.18 7.22 2.61 o 2 12 1 185.24 165.89 12.06 o 3 12 1 456.07 425.30 18.38 o 5 12 1 79.52 93.47 6.58 o 6 12 1 8.09 -3.84 6.30 o -6 13 1 162.74 202.87 8.77 o -5 13 1 18.65 12.33 6.30 o -4 13 1 302.80 324.17 16.18 o -2 13 1 704.76 829.74 40.91 o -1 13 1 2002.45 1887.37 61.32 o 0 13 1 1391.91 1328.72 48.86 o 1 13 1 84.24 85.24 3.94 o 2 13 1 80.43 86.07 5.48 o 3 13 1 730.68 697.10 32.67 o 6 13 1 34.85 58.65 7.13 o -5 14 1 6.61 8.22 6.85 o -2 14 1 13.76 17.27 4.93 o -1 14 1 6.51 2.74 3.10 o 0 14 1 13.68 19.12 3.19 o 1 14 1 2.19 3.70 3.15 o 2 14 1 74.39 68.53 4.93 o 3 14 1 225.97 203.73 8.77 o 4 14 1 126.02 153.52 7.95 o -3 15 1 443.69 451.55 25.51 o -2 15 1 373.69 379.90 17.28 o -1 15 1 186.88 162.18 5.52 o 0 15 1 35.44 28.69 3.29 o 1 15 1 74.78 82.75 3.58 o 2 15 1 572.32 481.34 28.81 o 3 15 1 689.83 658.21 32.94 o 4 15 1 173.97 168.61 17.27 o 5 15 1 32.93 30.70 6.85 o -4 16 1 16.60 11.51 6.58 o -3 16 1 28.03 26.31 6.03 o -2 16 1 50.48 51.25 5.76 o -1 16 1 30.80 26.88 3.68 o 0 16 1 0.02 -3.01 3.49 o 1 16 1 0.04 -3.49 3.49 o 2 16 1 9.80 9.59 5.21 o 3 16 1 33.42 47.14 5.76 o 4 16 1 20.08 22.20 6.03 o -3 17 1 80.18 72.64 6.58 o -2 17 1 182.71 172.18 6.85 o -1 17 1 221.05 245.62 7.31 o 0 17 1 150.02 149.18 5.21 o 1 17 1 0.66 5.16 8.22 o 2 17 1 117.67 111.84 6.03 o 3 17 1 171.31 144.75 9.32 o -2 18 1 8.74 5.48 5.76 o -1 18 1 1.81 4.90 4.25 o 0 18 1 3.68 3.80 3.97 o 1 18 1 18.03 11.61 4.11 o 2 18 1 39.98 32.89 5.76 o -8 0 2 4.33 2.47 4.93 o -7 0 2 9.45 9.04 4.39 o -6 0 2 39.02 44.40 3.84 o -5 0 2 808.17 710.00 34.62 o -4 0 2 17925.71 17090.36 176.20 o -3 0 2 8356.13 8047.39 101.87 o -2 0 2 6108.87 6328.08 75.34 o -1 0 2 2127.21 2294.07 88.57 o 0 0 2 11010.05 12132.14 319.95 o 1 0 2 115.84 230.91 20.58 o 2 0 2 12237.99 10491.88 103.10 o 3 0 2 9670.20 8450.65 109.06 o 4 0 2 128.88 132.71 7.95 o 5 0 2 720.71 562.79 28.02 o 6 0 2 657.20 681.39 35.96 o 7 0 2 8.48 10.96 4.11 o 8 0 2 84.67 102.52 5.76 o -8 1 2 49.16 42.32 3.78 o -7 1 2 6.24 6.99 3.10 o -6 1 2 31.18 33.86 3.03 o -5 1 2 273.19 241.25 9.41 o -4 1 2 17.19 15.70 1.94 o -3 1 2 12.74 15.50 1.36 o -2 1 2 113.35 102.46 3.68 o -1 1 2 257.15 246.70 7.30 o 0 1 2 310.36 353.79 8.82 o 1 1 2 173.36 214.50 5.66 o 2 1 2 2318.77 2259.76 272.16 o 3 1 2 2713.79 2616.68 43.76 o 4 1 2 10.40 22.88 11.51 o 5 1 2 522.34 439.73 15.50 o 6 1 2 507.79 468.39 17.03 o 7 1 2 158.99 152.43 4.80 o 8 1 2 135.55 126.85 5.48 o -8 2 2 1.34 2.74 4.93 o -7 2 2 1.94 4.38 4.38 o -6 2 2 0.55 4.11 3.56 o -5 2 2 393.45 387.45 21.95 o -4 2 2 10737.33 10594.82 140.27 o -3 2 2 6441.76 6357.97 92.08 o -2 2 2 134.60 156.90 7.95 o -1 2 2 3520.60 3807.03 163.73 o 0 2 2 5383.12 5907.81 447.78 o 1 2 2 2102.05 2298.88 327.03 o 2 2 2 16334.76 16947.90 171.96 o 3 2 2 6343.66 6578.76 102.59 o 4 2 2 52.62 38.92 2.74 o 5 2 2 439.10 418.77 21.13 o 6 2 2 470.40 456.32 26.89 o 7 2 2 44.51 47.96 4.66 o 8 2 2 37.79 37.27 5.48 o -8 3 2 39.78 44.95 5.48 o -7 3 2 0.74 -1.92 4.66 o -6 3 2 140.32 110.21 4.66 o -5 3 2 561.18 560.05 26.08 o -4 3 2 465.34 436.78 20.86 o -3 3 2 303.00 312.59 14.55 o -2 3 2 755.01 796.94 31.38 o -1 3 2 162.90 170.44 14.27 o 0 3 2 823.27 842.27 81.40 o 1 3 2 1215.93 1257.24 170.56 o 3 3 2 254.80 302.35 11.80 o 4 3 2 2.04 0.00 2.74 o 5 3 2 319.74 295.72 17.28 o 6 3 2 518.88 457.74 24.70 o 7 3 2 163.59 143.93 8.77 o 8 3 2 108.50 88.54 6.03 o -8 4 2 0.99 9.04 5.21 o -7 4 2 0.35 -2.47 4.66 o -6 4 2 19.20 29.60 4.11 o -5 4 2 336.38 292.17 18.11 o -4 4 2 4534.00 4578.65 97.47 o -3 4 2 5686.79 5452.31 92.38 o -2 4 2 46.30 50.99 2.19 o -1 4 2 97.99 92.07 10.70 o 0 4 2 500.36 647.53 45.10 o 1 4 2 148.27 131.52 8.09 o 3 4 2 5733.24 6052.97 112.49 o 4 4 2 208.47 273.98 10.15 o 5 4 2 229.98 265.74 13.16 o 6 4 2 115.41 105.54 5.48 o 7 4 2 69.76 64.96 4.93 o 8 4 2 5.77 1.64 5.48 o -8 5 2 48.53 37.00 6.85 o -7 5 2 0.74 3.56 4.66 o -6 5 2 45.36 64.96 6.30 o -5 5 2 32.67 39.74 3.84 o -4 5 2 2.25 9.04 3.01 o -3 5 2 276.52 287.26 13.99 o -2 5 2 368.07 326.44 15.65 o -1 5 2 245.01 243.05 27.86 o 0 5 2 0.46 -0.14 1.51 o 1 5 2 145.15 138.78 6.03 o 3 5 2 3144.02 3440.85 92.66 o 4 5 2 196.33 202.39 10.70 o 5 5 2 114.90 142.56 5.21 o 6 5 2 278.23 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