#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:03:46 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180818 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/49/2014966.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_2014966_Fobs loop_ _publ_author_name 'Ramos Silva, M.' 'Matos Beja, A.' 'Paix\~ao, J. A.' 'Martin-Gil, J.' _publ_section_title ; Di-\m-chloro-1:2\k^2^Cl;3:4\k^2^Cl-hexachloro-1\k^3^Cl,4\k^3^Cl-tetra-\m-dimethylglycine-2:3\k^8^O:O'-tetracopper(II) ; _journal_coeditor_code BG1009 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m380 _journal_page_last m382 _journal_volume 61 _journal_year 2005 _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 99.200 _cell_angle_gamma 90.000 _cell_length_a 9.7589 _cell_length_b 12.8606 _cell_length_c 14.0593 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file bg1009Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DMGCUCL2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.56 _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 2 0 0 10000.06 10228.00 41.14 o 3 0 0 10962.29 11565.10 53.07 o 4 0 0 8384.25 9182.48 55.68 o 5 0 0 29161.25 27596.13 104.81 o 6 0 0 3544.12 3482.88 34.30 o 7 0 0 310.54 309.25 10.02 o 8 0 0 522.73 459.15 11.74 o 9 0 0 276.18 296.09 12.97 o 10 0 0 4531.30 4622.43 45.80 o 11 0 0 2.13 -27.84 37.44 o 2 1 0 8133.47 7918.36 42.47 o 3 1 0 5905.37 6046.57 44.23 o 4 1 0 1414.80 1370.40 13.30 o 5 1 0 1474.25 1641.60 16.58 o 6 1 0 2285.98 2290.55 22.76 o 7 1 0 1321.35 1379.24 14.35 o 8 1 0 299.62 279.46 12.07 o 9 1 0 35.99 41.38 11.93 o 10 1 0 344.92 352.10 14.82 o 11 1 0 7.96 -18.29 37.53 o 0 2 0 54550.66 47506.15 70.03 o 1 2 0 9875.55 9793.85 38.96 o 3 2 0 385.06 439.05 8.46 o 4 2 0 176.75 192.09 7.93 o 5 2 0 13114.32 12432.56 78.68 o 6 2 0 254.27 289.91 10.07 o 7 2 0 168.47 158.89 7.32 o 8 2 0 236.92 221.64 12.45 o 9 2 0 1522.62 1428.42 18.91 o 10 2 0 4623.42 4353.66 43.47 o 11 2 0 11.51 -19.24 38.10 o 1 3 0 11505.43 12037.55 49.13 o 2 3 0 18230.21 17799.48 67.23 o 3 3 0 10618.52 10008.98 59.20 o 4 3 0 111.31 133.60 7.74 o 5 3 0 3159.80 3067.30 29.69 o 6 3 0 1425.08 1499.73 15.54 o 7 3 0 9159.26 9072.68 84.81 o 8 3 0 2666.55 2797.25 28.32 o 9 3 0 172.91 159.73 13.40 o 10 3 0 1154.85 1070.23 19.53 o 11 3 0 5.30 6.60 38.86 o 0 4 0 942.11 981.10 9.74 o 1 4 0 1447.65 1540.97 15.39 o 2 4 0 2774.96 2873.32 28.79 o 3 4 0 4156.59 4351.95 42.33 o 4 4 0 2580.15 2647.16 26.46 o 5 4 0 214.01 240.45 9.64 o 6 4 0 48.37 1.24 26.65 o 7 4 0 103.41 98.25 11.17 o 8 4 0 327.69 352.53 13.78 o 9 4 0 1393.47 1344.84 20.19 o 10 4 0 1114.73 1114.32 20.00 o 11 4 0 358.16 373.48 18.53 o 1 5 0 10694.07 11143.97 58.11 o 2 5 0 12360.75 11720.65 63.81 o 3 5 0 33439.28 31261.79 110.84 o 4 5 0 105.20 111.51 8.31 o 5 5 0 453.68 465.23 11.02 o 6 5 0 449.83 475.25 11.78 o 7 5 0 965.16 986.66 15.20 o 8 5 0 7057.43 7274.11 72.12 o 9 5 0 37.94 57.39 14.11 o 10 5 0 975.51 932.97 20.10 o 0 6 0 152.30 182.16 6.70 o 1 6 0 399.71 382.13 7.41 o 2 6 0 1674.76 1568.95 15.63 o 3 6 0 646.17 651.23 10.07 o 4 6 0 2483.72 2595.24 25.66 o 5 6 0 4927.73 4839.51 48.41 o 6 6 0 1230.39 1141.02 14.78 o 7 6 0 262.68 270.29 13.07 o 8 6 0 232.07 222.21 14.35 o 9 6 0 0.67 -14.35 14.35 o 10 6 0 636.33 669.38 19.48 o 1 7 0 12690.37 13234.16 74.02 o 2 7 0 1681.66 1491.41 14.82 o 3 7 0 5712.27 5621.39 55.87 o 4 7 0 1191.63 1141.97 12.88 o 5 7 0 24.49 26.56 9.74 o 6 7 0 620.59 611.70 13.54 o 7 7 0 1531.90 1503.10 18.81 o 8 7 0 1998.23 1999.97 21.86 o 9 7 0 29.55 -15.58 40.19 o 10 7 0 144.62 175.08 18.20 o 0 8 0 4901.52 5014.30 48.08 o 1 8 0 210.33 217.50 8.27 o 2 8 0 5515.80 5398.33 52.40 o 3 8 0 415.70 445.89 10.12 o 4 8 0 1038.23 1025.33 13.07 o 5 8 0 5199.41 5091.17 49.51 o 6 8 0 374.33 372.44 13.40 o 7 8 0 2552.00 2569.72 26.80 o 8 8 0 84.84 116.78 14.40 o 9 8 0 560.80 622.30 18.34 o 1 9 0 180.18 215.51 9.12 o 2 9 0 198.23 176.08 9.41 o 3 9 0 538.09 568.56 11.55 o 4 9 0 3728.84 3591.78 36.30 o 5 9 0 316.90 316.66 13.02 o 6 9 0 717.29 755.23 15.77 o 7 9 0 1118.94 1152.71 18.43 o 8 9 0 0.40 7.08 36.25 o 9 9 0 1031.23 1038.26 22.52 o 0 10 0 4270.69 4240.21 42.95 o 1 10 0 687.92 698.27 11.83 o 2 10 0 642.37 668.48 12.16 o 3 10 0 120.52 115.69 10.74 o 4 10 0 1495.51 1451.03 17.15 o 5 10 0 6350.84 6338.24 61.05 o 6 10 0 23.04 15.68 12.97 o 7 10 0 66.61 72.69 14.30 o 8 10 0 135.87 151.61 16.30 o 1 11 0 927.04 993.17 14.68 o 2 11 0 99.60 102.15 11.17 o 3 11 0 784.94 783.22 14.44 o 4 11 0 779.61 742.31 15.39 o 5 11 0 11.07 -15.92 33.07 o 6 11 0 324.27 295.99 15.01 o 7 11 0 157.00 152.70 15.11 o 0 12 0 6129.86 6148.72 63.09 o 1 12 0 39.11 22.47 11.59 o 2 12 0 2151.94 2092.48 20.67 o 3 12 0 168.57 147.38 13.02 o 4 12 0 21.42 20.33 12.73 o 5 12 0 1524.74 1471.03 20.24 o 6 12 0 3.56 -19.05 37.91 o 7 12 0 1117.82 1084.39 21.86 o 1 13 0 491.88 511.74 14.68 o 2 13 0 867.48 862.09 16.49 o 3 13 0 1291.14 1220.79 19.00 o 4 13 0 1118.22 1027.19 18.67 o 5 13 0 9.33 15.73 36.77 o 6 13 0 995.52 974.97 21.09 o 0 14 0 152.41 154.89 13.49 o 1 14 0 285.06 278.98 14.82 o 2 14 0 130.07 59.58 14.63 o 3 14 0 1271.58 1239.23 20.43 o 4 14 0 4.22 -1.05 37.44 o 1 15 0 415.73 445.70 17.10 o 2 15 0 395.74 402.75 17.53 o -11 1 1 1988.42 1904.38 23.76 o -10 1 1 2645.14 2434.89 25.94 o -9 1 1 1526.39 1510.42 18.15 o -8 1 1 721.98 715.13 13.26 o -7 1 1 110.57 89.61 9.31 o -6 1 1 3402.07 3275.64 32.93 o -5 1 1 1043.71 993.69 10.78 o -4 1 1 1959.58 2101.26 21.05 o -3 1 1 30554.78 29191.03 88.47 o -2 1 1 330.44 271.14 7.32 o 1 1 1 4310.47 4752.80 25.85 o 2 1 1 26823.18 23812.84 71.50 o 3 1 1 13738.60 14288.90 66.56 o 4 1 1 19647.98 19381.36 85.80 o 5 1 1 7644.31 7264.18 59.20 o 6 1 1 70.19 96.97 8.74 o 7 1 1 12.84 16.58 24.61 o 8 1 1 20.24 22.90 28.46 o 9 1 1 3145.30 3123.60 30.64 o 10 1 1 29.53 -22.00 33.59 o 11 1 1 290.21 258.46 16.53 o -11 2 1 484.82 503.28 18.10 o -10 2 1 153.57 148.90 14.21 o -9 2 1 7.76 -28.36 30.88 o -8 2 1 1142.18 1171.38 16.25 o -7 2 1 2842.38 3033.48 29.93 o -6 2 1 14.85 18.67 21.81 o -5 2 1 1366.59 1633.04 16.20 o -4 2 1 2165.54 2016.79 19.95 o -3 2 1 21.68 19.29 20.00 o -2 2 1 3267.41 3229.32 30.93 o -1 2 1 418.60 361.04 6.94 o 0 2 1 10931.72 11374.46 106.00 o 1 2 1 1054.65 1246.31 12.78 o 2 2 1 1292.61 1175.61 11.69 o 3 2 1 2191.91 2256.01 23.33 o 4 2 1 1180.98 1205.45 11.17 o 5 2 1 9.10 14.40 21.95 o 6 2 1 9453.27 9636.30 78.68 o 7 2 1 1070.67 991.84 14.11 o 8 2 1 90.53 95.31 12.26 o 9 2 1 221.33 243.35 13.87 o 10 2 1 871.03 889.74 18.20 o 11 2 1 1046.45 990.08 20.90 o -11 3 1 1407.20 1332.06 22.00 o -10 3 1 2374.48 2218.81 23.80 o -9 3 1 303.94 310.53 14.21 o -8 3 1 267.09 293.85 12.83 o -7 3 1 741.31 755.99 13.35 o -6 3 1 1031.19 974.12 12.83 o -5 3 1 6420.67 6374.20 60.48 o -4 3 1 1127.39 1200.32 12.07 o -3 3 1 1266.09 1474.74 14.49 o -2 3 1 4523.80 4843.31 39.67 o -1 3 1 5223.96 4907.69 35.54 o 0 3 1 4739.95 5166.69 65.38 o 1 3 1 813.11 896.63 8.84 o 2 3 1 3766.45 3940.89 34.97 o 3 3 1 43.09 50.17 6.89 o 4 3 1 8845.41 8248.98 61.67 o 5 3 1 46.63 47.56 8.98 o 6 3 1 485.53 535.78 11.88 o 7 3 1 1725.48 1673.90 17.10 o 8 3 1 280.44 278.89 13.64 o 9 3 1 3726.50 3538.42 35.87 o 10 3 1 5.24 -4.09 36.20 o 11 3 1 4.09 -17.20 17.20 o -11 4 1 75.56 55.87 16.53 o -10 4 1 218.42 175.60 15.44 o -9 4 1 2699.05 2767.18 27.79 o -8 4 1 2913.84 2864.72 27.89 o -7 4 1 717.97 620.44 13.11 o -6 4 1 806.01 782.36 12.73 o -5 4 1 3721.78 3800.97 38.25 o -4 4 1 12414.94 11978.73 74.88 o -3 4 1 26995.87 25802.84 98.16 o -2 4 1 14244.47 14494.96 67.23 o -1 4 1 282.72 352.58 7.27 o 0 4 1 5636.04 5809.59 27.18 o 1 4 1 21148.93 21048.18 70.51 o 2 4 1 671.80 503.43 7.60 o 3 4 1 3997.91 4236.07 42.33 o 4 4 1 0.91 -6.79 20.33 o 5 4 1 6110.68 6464.14 63.57 o 6 4 1 12134.25 12506.86 94.12 o 7 4 1 1983.01 2136.99 22.24 o 8 4 1 4.88 36.01 12.50 o 9 4 1 2.03 -34.73 34.73 o 10 4 1 1453.03 1370.74 21.86 o -10 5 1 179.64 192.13 16.20 o -9 5 1 423.20 480.00 16.15 o -8 5 1 812.11 850.73 16.72 o -7 5 1 1167.90 1152.19 16.01 o -6 5 1 304.17 240.55 11.36 o -5 5 1 455.64 489.60 10.93 o -4 5 1 301.17 291.81 9.26 o -3 5 1 707.13 935.39 10.02 o -2 5 1 4701.23 4905.21 44.09 o -1 5 1 4502.14 4679.92 40.43 o 0 5 1 4849.58 5086.44 28.47 o 1 5 1 10089.10 10125.95 55.54 o 2 5 1 1604.98 1621.74 15.92 o 3 5 1 4603.16 4605.61 45.71 o 4 5 1 35.04 65.28 8.08 o 5 5 1 44.16 54.11 9.03 o 6 5 1 12.86 1.28 26.56 o 7 5 1 179.94 178.45 12.73 o 8 5 1 197.86 215.65 14.21 o 9 5 1 11.46 13.83 37.11 o 10 5 1 589.49 645.20 19.00 o -10 6 1 94.49 121.11 16.77 o -9 6 1 1271.13 1308.02 20.29 o -8 6 1 3068.78 3191.31 31.55 o -7 6 1 0.15 -6.94 30.03 o -6 6 1 286.40 275.56 11.69 o -5 6 1 2379.54 2280.57 23.00 o -4 6 1 25467.94 24848.39 116.16 o -3 6 1 19759.96 19409.58 94.12 o -2 6 1 955.07 955.21 10.45 o -1 6 1 3622.66 3857.74 38.44 o 0 6 1 18822.38 18822.78 211.07 o 1 6 1 6003.02 5808.40 47.51 o 2 6 1 23243.42 22406.47 92.79 o 3 6 1 268.54 358.90 8.69 o 4 6 1 5000.93 4837.23 48.70 o 5 6 1 885.20 844.93 12.54 o 6 6 1 1021.16 962.62 14.87 o 7 6 1 1396.65 1418.72 18.15 o 8 6 1 707.67 664.01 16.53 o 9 6 1 6.15 -38.06 38.06 o 10 6 1 426.31 484.61 19.10 o -10 7 1 2256.94 2360.63 27.79 o -9 7 1 814.92 728.82 19.05 o -8 7 1 64.82 73.64 13.87 o -7 7 1 1601.44 1581.16 19.05 o -6 7 1 2723.71 2750.26 27.18 o -5 7 1 1514.75 1557.41 15.68 o -4 7 1 635.63 672.52 11.50 o -3 7 1 144.84 113.22 8.50 o -2 7 1 75.05 17.34 19.67 o -1 7 1 1595.06 1590.47 16.06 o 0 7 1 4046.23 4112.68 51.15 o 1 7 1 211.97 176.50 7.74 o 2 7 1 1197.74 1195.61 12.12 o 3 7 1 1189.01 1086.81 11.83 o 4 7 1 584.60 579.35 11.07 o 5 7 1 29.56 43.52 9.50 o 6 7 1 3099.39 3210.79 31.74 o 7 7 1 379.17 411.35 14.25 o 8 7 1 47.51 62.48 13.87 o 9 7 1 2070.57 2339.63 25.42 o 10 7 1 205.62 213.23 18.58 o -9 8 1 70.34 67.75 15.82 o -8 8 1 975.48 1008.42 18.72 o -7 8 1 276.75 280.79 14.40 o -6 8 1 497.78 502.48 14.25 o -5 8 1 1434.91 1414.73 15.82 o -4 8 1 199.54 230.10 10.21 o -3 8 1 4386.47 4365.59 44.04 o -2 8 1 1229.45 1233.53 12.35 o -1 8 1 490.52 506.28 9.64 o 0 8 1 618.36 561.86 8.12 o 1 8 1 1771.32 1769.40 17.82 o 2 8 1 162.39 120.77 8.36 o 3 8 1 3247.72 3334.84 32.74 o 4 8 1 159.29 171.89 10.12 o 5 8 1 1136.33 1126.15 14.63 o 6 8 1 3079.03 2979.69 29.27 o 7 8 1 2736.54 2692.92 27.03 o 8 8 1 354.05 369.82 16.30 o 9 8 1 6.60 -12.73 16.82 o -9 9 1 0.81 35.73 40.34 o -8 9 1 44.02 63.09 14.73 o -7 9 1 1290.34 1275.95 19.38 o -6 9 1 2564.01 2678.05 26.84 o -5 9 1 4469.69 4558.20 43.19 o -4 9 1 366.23 350.77 11.50 o -3 9 1 1.04 -25.13 25.13 o -2 9 1 445.51 477.96 10.45 o -1 9 1 2019.39 1931.60 19.57 o 0 9 1 4847.28 4827.31 69.63 o 1 9 1 3230.80 3112.34 31.21 o 2 9 1 92.99 81.62 8.98 o 3 9 1 3352.97 3327.71 32.78 o 4 9 1 2515.91 2490.43 25.18 o 5 9 1 70.23 58.06 11.50 o 6 9 1 177.34 203.87 13.35 o 7 9 1 2342.35 2280.24 23.00 o 8 9 1 4.43 12.40 14.59 o 9 9 1 3071.74 3211.40 31.50 o -8 10 1 18.88 15.77 39.34 o -7 10 1 974.86 968.08 18.96 o -6 10 1 834.87 886.36 17.53 o -5 10 1 80.55 64.14 12.64 o -4 10 1 805.12 827.02 14.78 o -3 10 1 4.21 -9.17 10.78 o -2 10 1 457.81 449.88 11.31 o -1 10 1 178.40 180.59 10.07 o 0 10 1 485.52 502.88 12.85 o 1 10 1 29.40 27.22 9.12 o 2 10 1 0.38 -18.67 24.14 o 3 10 1 3498.76 3497.66 35.16 o 4 10 1 80.91 79.72 11.36 o 5 10 1 112.39 151.23 12.64 o 6 10 1 90.34 82.10 13.49 o 7 10 1 8.50 -21.09 35.44 o 8 10 1 1178.31 1267.92 22.33 o -8 11 1 312.08 332.05 18.62 o -7 11 1 84.42 51.64 15.44 o -6 11 1 2199.26 2228.36 22.85 o -5 11 1 7.50 -11.12 32.83 o -4 11 1 2298.26 2261.90 23.57 o -3 11 1 1053.97 1014.88 15.54 o -2 11 1 1101.66 1029.04 15.16 o -1 11 1 3000.83 3083.36 30.93 o 0 11 1 2959.68 2953.50 21.17 o 1 11 1 223.39 234.56 11.40 o 2 11 1 115.80 100.96 11.17 o 3 11 1 58.95 61.15 11.17 o 4 11 1 2760.61 2725.84 27.60 o 5 11 1 422.17 433.44 14.68 o 6 11 1 31.59 25.13 13.64 o 7 11 1 77.01 37.68 40.34 o -7 12 1 687.16 663.92 19.43 o -6 12 1 48.43 7.03 37.58 o -5 12 1 7.42 -31.78 35.73 o -4 12 1 845.89 837.95 16.63 o -3 12 1 295.44 333.38 13.97 o -2 12 1 1333.69 1363.99 17.63 o -1 12 1 280.76 359.42 13.11 o 0 12 1 329.21 377.22 9.23 o 1 12 1 354.56 364.60 12.97 o 2 12 1 115.74 136.02 12.12 o 3 12 1 2748.11 2618.61 25.75 o 4 12 1 240.56 238.12 14.02 o 5 12 1 32.90 0.90 34.73 o 6 12 1 556.16 573.55 17.77 o -6 13 1 539.37 570.13 19.34 o -5 13 1 451.47 448.55 17.58 o -4 13 1 1526.32 1562.68 20.71 o -3 13 1 622.34 641.02 16.34 o -2 13 1 859.81 861.71 17.10 o -1 13 1 1571.72 1567.91 19.24 o 0 13 1 6.81 -6.11 30.53 o 1 13 1 1667.84 1676.23 19.57 o 2 13 1 123.16 102.48 13.11 o 3 13 1 451.50 483.80 15.11 o 4 13 1 1004.48 976.35 18.48 o 5 13 1 38.73 56.78 14.78 o -4 14 1 497.22 507.84 18.05 o -3 14 1 79.56 134.69 15.30 o -2 14 1 460.60 482.52 16.30 o -1 14 1 154.96 152.18 13.83 o 0 14 1 19.17 -12.75 23.97 o 1 14 1 966.97 957.82 17.86 o 2 14 1 681.39 632.13 16.87 o 3 14 1 917.08 923.90 19.10 o 4 14 1 234.34 267.49 16.44 o -2 15 1 310.48 356.00 17.10 o -1 15 1 199.18 -51.45 51.45 o 0 15 1 203.98 196.13 11.05 o 1 15 1 11.80 -5.84 37.68 o 2 15 1 312.11 264.30 16.77 o -11 0 2 976.27 953.16 19.05 o -10 0 2 245.08 245.30 14.02 o -9 0 2 157.60 175.08 12.07 o -8 0 2 9.85 27.79 9.64 o -7 0 2 12339.99 11796.29 84.71 o -6 0 2 11762.65 11418.86 75.68 o -5 0 2 5972.87 6311.02 52.07 o -4 0 2 4065.45 4103.61 39.10 o -3 0 2 598.38 654.84 7.74 o -2 0 2 31803.95 27910.52 69.41 o -1 0 2 17193.24 16132.94 45.04 o 1 0 2 4961.69 5764.50 33.83 o 2 0 2 4773.61 4871.86 33.07 o 3 0 2 25981.68 24893.34 80.25 o 4 0 2 27373.96 25350.06 92.46 o 5 0 2 3570.00 3642.04 36.73 o 6 0 2 777.17 787.92 10.98 o 7 0 2 188.08 199.88 9.98 o 8 0 2 104.10 119.25 11.36 o 9 0 2 1731.27 1534.46 18.34 o 10 0 2 28.05 0.95 13.16 o 11 0 2 725.18 748.87 18.86 o -11 1 2 46.86 -37.87 37.87 o -10 1 2 384.38 415.96 14.54 o -9 1 2 452.99 515.78 13.73 o -8 1 2 555.45 573.93 12.69 o -7 1 2 74.28 62.33 9.41 o -6 1 2 1069.40 1078.02 11.78 o -5 1 2 10.53 -19.91 19.91 o -4 1 2 338.87 349.49 7.79 o -3 1 2 2689.75 2860.25 29.12 o -2 1 2 2666.15 2608.92 26.04 o -1 1 2 3142.20 2909.47 27.18 o 0 1 2 489.07 564.02 40.67 o 1 1 2 2456.59 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