#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011346.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_2011346_Fobs loop_ _publ_author_name 'Corzo-Su\'arez, Ra\'ul' 'D\'iaz, Isabel' 'Garc\'ia-Granda, Santiago' 'Fern\'andez, Vicente' _publ_section_title ; Bis(1-methylguanidinium) tetrachlorocuprate(II) and 4-(2-pyrimidin-1-io)piperazinium tetrachlorocuprate(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e385 _journal_page_last e387 _journal_volume 56 _journal_year 2000 _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 104.711 _cell_angle_gamma 90.000 _cell_length_a 11.3719 _cell_length_b 8.0423 _cell_length_c 15.6207 _exptl_crystal_F_000 716.00 _reflns_d_resolution_high 0.6201 _[local]_cod_data_source_file qa0332Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SHELXL on 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.19 _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 8775.48 8859.13 104.11 o 4 0 0 51171.20 35397.23 325.22 o 6 0 0 24561.58 22186.02 73.90 o 8 0 0 353.57 305.67 8.10 o 10 0 0 7832.12 7769.72 154.36 o 12 0 0 781.07 853.47 25.76 o 14 0 0 459.11 505.17 15.55 o 16 0 0 308.36 318.94 12.96 o 1 1 0 4350.09 5334.93 153.51 o 3 1 0 35957.34 26620.75 3078.09 o 5 1 0 4221.94 4451.99 30.90 o 7 1 0 8855.12 9334.80 138.92 o 9 1 0 3009.27 3169.43 36.24 o 11 1 0 1072.64 1145.58 25.47 o 13 1 0 265.23 280.50 9.17 o 15 1 0 199.54 210.80 34.53 o 17 1 0 32.75 41.79 9.87 o 0 2 0 2400.64 2296.11 19.78 o 2 2 0 713.28 889.53 11.25 o 4 2 0 296.36 436.43 25.35 o 6 2 0 284.21 302.07 65.07 o 8 2 0 1857.93 1836.22 90.15 o 10 2 0 854.01 845.19 17.68 o 12 2 0 89.11 105.76 21.20 o 14 2 0 0.78 -17.47 19.37 o 16 2 0 78.10 76.58 10.56 o 1 3 0 561.45 558.67 9.84 o 3 3 0 2764.85 3020.01 86.44 o 5 3 0 5843.46 6272.43 223.41 o 7 3 0 2719.09 2570.81 153.63 o 9 3 0 1997.50 2058.99 31.66 o 11 3 0 351.35 369.17 36.14 o 13 3 0 243.80 242.30 10.38 o 15 3 0 80.88 72.41 17.16 o 17 3 0 39.79 23.70 19.93 o 0 4 0 3560.58 3530.08 37.06 o 2 4 0 14736.17 14642.48 629.81 o 4 4 0 2175.38 2185.17 76.93 o 6 4 0 817.91 821.12 15.90 o 8 4 0 2198.35 2105.94 98.99 o 10 4 0 23.46 8.56 17.61 o 12 4 0 514.31 496.97 28.57 o 14 4 0 180.93 176.10 18.91 o 16 4 0 3.71 15.09 19.02 o 1 5 0 117.69 90.39 3.61 o 3 5 0 1773.23 1939.18 24.53 o 5 5 0 81.18 95.48 7.64 o 7 5 0 357.80 340.48 8.15 o 9 5 0 127.83 127.01 17.81 o 11 5 0 27.96 33.78 26.05 o 13 5 0 63.23 77.62 34.09 o 15 5 0 0.05 -6.30 19.29 o 0 6 0 898.81 977.23 28.03 o 2 6 0 3140.73 3205.32 34.10 o 4 6 0 21.47 16.18 10.20 o 6 6 0 619.01 584.20 28.26 o 8 6 0 720.96 693.22 14.03 o 10 6 0 114.09 115.46 9.68 o 12 6 0 74.39 86.45 8.37 o 14 6 0 36.36 13.85 19.93 o 1 7 0 59.30 77.38 4.83 o 3 7 0 84.86 96.66 14.45 o 5 7 0 9.50 17.02 22.96 o 7 7 0 193.47 217.47 11.02 o 9 7 0 4.23 6.14 17.52 o 11 7 0 18.14 6.98 22.50 o 13 7 0 17.14 9.26 31.17 o 0 8 0 9.16 16.71 18.92 o 2 8 0 721.06 740.21 17.18 o 4 8 0 97.25 107.94 13.98 o 6 8 0 60.91 75.81 16.69 o 8 8 0 481.48 483.92 14.53 o 10 8 0 0.30 -11.10 20.77 o 12 8 0 96.10 118.44 32.73 o 1 9 0 453.61 453.38 10.79 o 3 9 0 824.43 829.96 17.30 o 5 9 0 359.72 374.46 11.54 o 7 9 0 497.35 532.35 13.50 o 9 9 0 95.20 70.13 13.09 o 11 9 0 70.49 72.40 9.77 o 0 10 0 744.63 769.38 22.64 o 2 10 0 68.17 91.92 20.20 o 4 10 0 189.90 215.01 10.92 o 6 10 0 85.41 109.67 16.60 o 8 10 0 1.13 11.77 22.92 o 10 10 0 62.25 42.80 22.24 o 1 11 0 17.53 -42.46 42.46 o 3 11 0 51.29 48.59 31.07 o 5 11 0 5.80 -0.44 24.08 o 7 11 0 4.16 -31.42 60.77 o 9 11 0 6.16 14.38 21.19 o 0 12 0 242.02 263.45 19.06 o 2 12 0 89.94 93.93 13.15 o 4 12 0 52.82 48.83 14.92 o 6 12 0 131.98 71.19 31.67 o -17 1 1 26.52 16.08 31.93 o -15 1 1 346.25 353.05 16.88 o -13 1 1 7.60 -18.22 22.74 o -11 1 1 3222.60 3295.17 59.81 o -9 1 1 1883.45 1975.06 40.00 o -7 1 1 571.08 654.12 19.16 o -5 1 1 24364.85 21315.01 355.67 o -3 1 1 5419.82 6062.34 36.42 o -1 1 1 11864.92 9233.99 129.63 o 1 1 1 25345.69 17463.18 221.37 o 3 1 1 2789.02 2819.66 29.09 o 5 1 1 32170.08 24823.11 103.12 o 7 1 1 1282.09 1370.72 31.01 o 9 1 1 2485.12 2658.02 48.43 o 11 1 1 1500.25 1525.47 43.49 o 13 1 1 25.60 -20.49 25.26 o 15 1 1 547.99 530.23 20.81 o 17 1 1 15.18 13.89 26.09 o -16 2 1 70.94 35.93 34.41 o -14 2 1 241.92 242.74 14.32 o -12 2 1 496.70 547.42 15.45 o -10 2 1 415.85 467.14 13.97 o -8 2 1 3815.42 3906.80 53.56 o -6 2 1 8070.58 8106.12 63.81 o -4 2 1 14334.39 13038.13 65.71 o -2 2 1 68744.56 33796.19 393.78 o 0 2 1 28175.84 19658.86 255.34 o 2 2 1 12833.83 11554.64 54.32 o 4 2 1 12611.22 11305.16 67.59 o 6 2 1 4060.83 3787.49 46.33 o 8 2 1 3170.66 2897.78 47.25 o 10 2 1 2855.32 2739.51 53.61 o 12 2 1 665.11 651.18 18.33 o 14 2 1 326.76 301.24 15.88 o 16 2 1 96.57 101.54 15.09 o -17 3 1 3.47 -33.52 33.52 o -15 3 1 3.41 44.03 26.90 o -13 3 1 268.92 314.52 14.73 o -11 3 1 1.92 22.60 6.61 o -9 3 1 862.61 877.63 28.60 o -7 3 1 394.51 392.93 11.83 o -5 3 1 146.68 207.83 6.35 o -3 3 1 7505.09 6838.52 47.55 o -1 3 1 17.78 28.76 2.59 o 1 3 1 5554.72 5694.03 40.95 o 3 3 1 12428.21 12615.92 70.48 o 5 3 1 101.59 106.59 6.55 o 7 3 1 7723.63 6808.04 69.89 o 9 3 1 474.57 456.85 14.14 o 11 3 1 47.28 18.55 21.14 o 13 3 1 862.56 870.80 25.12 o 15 3 1 4.10 -18.02 29.42 o 17 3 1 43.89 48.02 10.38 o -16 4 1 63.41 68.95 13.00 o -14 4 1 82.99 98.44 11.37 o -12 4 1 19.44 4.48 21.59 o -10 4 1 666.50 695.18 21.04 o -8 4 1 61.62 65.26 6.96 o -6 4 1 967.34 998.24 27.65 o -4 4 1 1937.33 2114.50 32.97 o -2 4 1 368.15 287.24 8.84 o 0 4 1 1953.63 1853.97 27.59 o 2 4 1 33.74 41.83 4.92 o 4 4 1 7.02 16.60 12.05 o 6 4 1 131.55 145.81 8.08 o 8 4 1 237.83 198.18 9.31 o 10 4 1 2.55 26.52 18.70 o 12 4 1 1.38 3.73 25.13 o 14 4 1 13.88 -27.48 27.48 o 16 4 1 4.19 4.34 25.74 o -15 5 1 8.12 -25.24 32.85 o -13 5 1 820.16 782.18 26.76 o -11 5 1 15.44 32.58 7.66 o -9 5 1 1602.95 1613.17 43.17 o -7 5 1 2469.12 2561.04 49.06 o -5 5 1 409.45 428.00 13.12 o -3 5 1 5248.48 5157.34 54.26 o -1 5 1 576.38 685.26 18.58 o 1 5 1 1565.55 1619.26 29.83 o 3 5 1 3191.30 3307.82 45.13 o 5 5 1 151.90 160.15 7.91 o 7 5 1 1395.65 1328.95 37.42 o 9 5 1 11.21 8.69 19.15 o 11 5 1 17.76 36.80 9.53 o 13 5 1 106.50 114.78 14.21 o 15 5 1 0.73 31.06 23.89 o -14 6 1 3.64 -24.65 33.58 o -12 6 1 54.93 53.87 9.52 o -10 6 1 20.81 42.81 7.03 o -8 6 1 56.71 66.29 8.18 o -6 6 1 558.36 537.68 17.27 o -4 6 1 51.46 76.49 6.65 o -2 6 1 1067.92 1146.37 29.79 o 0 6 1 9.26 11.22 5.08 o 2 6 1 81.62 81.11 7.00 o 4 6 1 2.86 -6.88 15.31 o 6 6 1 235.64 244.21 9.91 o 8 6 1 73.12 92.61 10.60 o 10 6 1 135.95 179.31 13.15 o 12 6 1 29.11 -11.59 29.84 o 14 6 1 2.56 26.96 27.20 o -15 7 1 5.71 -17.71 48.66 o -13 7 1 71.31 79.32 12.51 o -11 7 1 17.17 3.89 25.48 o -9 7 1 153.40 138.68 10.01 o -7 7 1 486.65 455.48 13.17 o -5 7 1 29.95 12.91 19.72 o -3 7 1 1050.72 1087.05 30.76 o -1 7 1 218.25 281.21 9.95 o 1 7 1 45.20 58.47 9.15 o 3 7 1 2980.33 3025.12 55.06 o 5 7 1 31.18 52.81 8.19 o 7 7 1 729.60 750.63 23.63 o 9 7 1 46.53 26.17 29.03 o 11 7 1 1.43 -2.92 28.53 o 13 7 1 162.60 130.40 16.69 o -14 8 1 2.86 49.25 54.43 o -12 8 1 66.21 81.93 16.86 o -10 8 1 5.15 -9.37 27.03 o -8 8 1 95.56 96.33 11.01 o -6 8 1 137.83 145.11 11.21 o -4 8 1 792.54 870.12 26.61 o -2 8 1 625.14 656.41 19.79 o 0 8 1 422.13 430.85 13.48 o 2 8 1 757.74 771.51 21.55 o 4 8 1 5.02 15.82 20.51 o 6 8 1 288.80 295.30 14.08 o 8 8 1 136.18 150.22 15.90 o 10 8 1 61.74 35.72 32.62 o 12 8 1 71.28 60.70 13.59 o -11 9 1 17.56 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12 1 90.50 87.28 17.63 o 2 12 1 20.71 31.56 18.26 o 4 12 1 45.20 62.94 38.62 o 6 12 1 33.12 27.67 35.89 o -18 0 2 8.76 -1.52 27.19 o -16 0 2 216.57 257.34 17.67 o -14 0 2 15.14 -10.17 24.69 o -12 0 2 3.74 3.93 19.29 o -10 0 2 1894.68 2005.77 44.08 o -8 0 2 20.03 35.76 4.65 o -6 0 2 13946.87 14502.97 81.91 o -4 0 2 9057.03 11021.64 58.35 o -2 0 2 15247.88 10150.30 173.72 o 0 0 2 2161.56 2794.72 19.91 o 2 0 2 1039.62 959.44 15.32 o 4 0 2 5202.31 5074.09 43.53 o 6 0 2 4820.42 5062.65 53.76 o 8 0 2 1224.15 1309.85 32.58 o 10 0 2 4066.87 4046.87 64.24 o 12 0 2 31.76 38.70 8.73 o 14 0 2 266.71 267.26 14.87 o 16 0 2 246.59 230.19 17.47 o -17 1 2 2.10 39.92 29.30 o -15 1 2 1.66 9.86 27.83 o -13 1 2 51.13 67.54 10.44 o -11 1 2 46.88 10.49 21.53 o -9 1 2 4.22 3.34 13.16 o -7 1 2 24.48 31.82 4.60 o -5 1 2 470.74 511.44 13.72 o -3 1 2 5033.20 5314.42 35.13 o -1 1 2 9420.22 8029.81 132.03 o 1 1 2 5240.50 5184.56 30.58 o 3 1 2 918.68 955.00 18.85 o 5 1 2 7603.63 7876.19 61.64 o 7 1 2 263.15 238.05 7.86 o 9 1 2 1064.66 1077.14 29.16 o 11 1 2 268.75 238.46 13.04 o 13 1 2 313.77 329.01 16.07 o 15 1 2 49.75 38.40 29.24 o 17 1 2 19.91 34.36 29.07 o -16 2 2 188.48 247.74 19.38 o -14 2 2 0.96 30.82 25.36 o -12 2 2 303.37 295.92 12.74 o -10 2 2 1314.18 1424.15 40.29 o -8 2 2 66.41 76.33 6.74 o -6 2 2 9433.50 10140.28 72.28 o -4 2 2 2109.68 2150.86 27.37 o -2 2 2 637.29 570.70 12.00 o 0 2 2 32029.96 21522.85 285.37 o 2 2 2 11278.85 11653.84 58.70 o 4 2 2 6070.84 6016.86 51.01 o 6 2 2 725.95 721.38 18.93 o 8 2 2 184.54 202.16 7.85 o 10 2 2 1251.49 1150.99 33.36 o 12 2 2 185.37 156.67 11.44 o 14 2 2 32.50 33.65 26.39 o 16 2 2 5.16 -6.14 28.49 o -17 3 2 28.96 40.38 31.55 o -15 3 2 285.64 309.33 16.54 o -13 3 2 291.05 270.08 15.60 o -11 3 2 1609.91 1657.92 47.21 o -9 3 2 1204.91 1316.58 37.18 o -7 3 2 1960.40 1934.14 36.73 o -5 3 2 1978.46 1926.85 31.27 o -3 3 2 2037.71 1795.57 25.57 o -1 3 2 13881.29 11762.56 56.69 o 1 3 2 7772.18 7930.57 50.74 o 3 3 2 11951.80 11914.35 70.04 o 5 3 2 3266.93 3203.42 44.77 o 7 3 2 864.69 813.10 24.34 o 9 3 2 807.00 786.42 21.78 o 11 3 2 298.80 314.22 13.97 o 13 3 2 151.14 124.81 14.30 o 15 3 2 107.42 116.10 12.83 o -16 4 2 10.34 8.61 32.59 o -14 4 2 189.86 188.85 14.58 o -12 4 2 43.46 30.21 22.86 o -10 4 2 1.63 -19.31 19.31 o -8 4 2 5357.68 5228.99 67.21 o -6 4 2 70.74 89.21 6.56 o -4 4 2 9688.25 9234.24 68.65 o -2 4 2 4195.13 3850.47 40.42 o 0 4 2 804.97 914.19 20.70 o 2 4 2 8560.39 8427.97 62.36 o 4 4 2 343.62 364.04 10.33 o 6 4 2 492.54 522.76 15.52 o 8 4 2 1621.20 1440.76 38.17 o 10 4 2 127.13 102.18 12.80 o 12 4 2 441.33 416.92 17.32 o 14 4 2 0.97 8.96 27.62 o 16 4 2 2.22 8.73 26.69 o -15 5 2 40.04 18.33 35.56 o -13 5 2 13.38 14.52 27.95 o -11 5 2 60.51 78.00 11.58 o -9 5 2 636.64 677.10 19.50 o -7 5 2 63.37 66.62 7.56 o -5 5 2 397.20 502.85 14.04 o -3 5 2 1358.69 1417.11 31.02 o -1 5 2 159.65 151.39 5.90 o 1 5 2 905.64 965.71 25.40 o 3 5 2 524.54 608.54 17.29 o 5 5 2 66.65 78.51 6.52 o 7 5 2 2.98 2.42 17.42 o 9 5 2 140.92 155.34 11.88 o 11 5 2 1.82 23.74 11.02 o 13 5 2 16.06 0.00 27.80 o 15 5 2 11.47 20.77 25.52 o -16 6 2 4.05 44.33 42.44 o -14 6 2 238.31 238.47 16.95 o -12 6 2 268.28 289.60 15.37 o -10 6 2 129.37 131.88 11.15 o -8 6 2 2605.32 2630.68 53.84 o -6 6 2 1509.89 1528.22 37.71 o -4 6 2 4005.13 4078.10 57.05 o -2 6 2 3913.83 3885.60 53.47 o 0 6 2 815.31 885.57 23.05 o 2 6 2 3478.35 3562.65 53.24 o 4 6 2 263.93 259.61 9.68 o 6 6 2 1575.61 1554.89 40.41 o 8 6 2 1130.79 1092.54 31.12 o 10 6 2 5.94 -25.62 25.62 o 12 6 2 305.52 330.94 18.08 o 14 6 2 9.33 -28.37 28.37 o -15 7 2 68.95 109.31 19.80 o -13 7 2 179.46 182.13 15.04 o -11 7 2 292.67 276.98 15.02 o -9 7 2 439.36 417.94 13.70 o -7 7 2 539.58 548.70 14.43 o -5 7 2 130.85 151.81 9.90 o -3 7 2 1759.23 1682.13 41.17 o -1 7 2 668.86 712.21 22.62 o 1 7 2 1138.06 1219.63 30.03 o 3 7 2 2105.31 2133.22 46.52 o 5 7 2 166.43 174.10 11.01 o 7 7 2 333.50 361.61 14.81 o 9 7 2 72.68 42.31 27.13 o 11 7 2 38.99 41.58 29.71 o 13 7 2 16.46 39.55 27.72 o -14 8 2 0.21 44.42 48.24 o -12 8 2 20.02 42.36 30.81 o -10 8 2 87.19 71.02 12.92 o -8 8 2 11.12 26.73 22.20 o -6 8 2 371.64 351.37 13.74 o -4 8 2 1.43 4.83 20.00 o -2 8 2 108.69 113.78 9.47 o 0 8 2 520.98 552.56 17.03 o 2 8 2 637.37 705.27 20.61 o 4 8 2 16.89 -1.02 21.89 o 6 8 2 7.79 17.34 11.95 o 8 8 2 408.34 388.99 19.28 o 10 8 2 5.02 7.57 30.36 o 12 8 2 50.54 6.16 31.85 o -13 9 2 54.49 -58.00 64.22 o -11 9 2 9.03 11.06 18.09 o -9 9 2 89.56 63.02 10.66 o -7 9 2 68.62 79.71 12.54 o -5 9 2 68.71 57.84 8.62 o -3 9 2 316.90 300.82 12.38 o -1 9 2 245.60 243.12 13.28 o 1 9 2 975.27 970.63 28.93 o 3 9 2 341.17 354.06 15.31 o 5 9 2 316.45 329.23 15.85 o 7 9 2 311.23 352.17 17.74 o 9 9 2 57.21 46.75 32.17 o 11 9 2 150.67 145.62 17.54 o -10 10 2 40.49 82.67 16.30 o -8 10 2 4.18 -33.59 33.59 o -6 10 2 438.44 426.33 18.52 o -4 10 2 62.65 20.83 27.38 o -2 10 2 217.29 215.25 14.56 o 0 10 2 346.77 323.08 15.81 o 2 10 2 23.93 17.07 27.33 o 4 10 2 314.12 348.61 16.47 o 6 10 2 190.66 222.22 17.56 o 8 10 2 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