#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225681.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_2225681_Fobs loop_ _publ_author_name 'Chen, Li Zhaung' 'Wan, Sheng' _publ_section_title ; (2R)-2-Methylpiperazinediium tetrachloridocuprate(II) ; _journal_coeditor_code RZ2412 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m376 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.0169 _cell_length_b 12.9850 _cell_length_c 14.6440 _exptl_crystal_F_000 606.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file rz2412Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 R = New: P212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 278.75 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 50541.43 41450.36 867.75 o 4 0 0 4604.63 4193.98 170.45 o 6 0 0 11565.27 11377.37 616.45 o 1 1 0 599.07 760.01 14.19 o 2 1 0 37380.34 35433.31 973.56 o 3 1 0 280.06 237.60 5.52 o 4 1 0 15553.79 14453.99 419.32 o 5 1 0 261.43 266.47 15.87 o 6 1 0 718.27 773.34 37.34 o 7 1 0 262.84 318.15 21.99 o 0 2 0 192.21 174.06 7.97 o 1 2 0 407.25 389.65 14.59 o 2 2 0 221.81 203.87 4.92 o 3 2 0 3889.68 3575.68 74.08 o 4 2 0 20.52 21.78 3.55 o 5 2 0 1537.82 1562.63 57.26 o 6 2 0 32.66 51.56 7.86 o 7 2 0 16.26 22.91 8.73 o 1 3 0 8635.59 8905.17 149.79 o 2 3 0 2061.81 2130.74 31.29 o 3 3 0 405.91 357.48 17.92 o 4 3 0 1023.41 1003.89 24.82 o 5 3 0 965.10 916.45 36.70 o 6 3 0 43.32 48.86 6.92 o 7 3 0 989.40 1021.33 52.54 o 0 4 0 13906.73 12512.78 957.83 o 1 4 0 2799.20 2801.20 46.34 o 2 4 0 4362.12 4244.56 68.72 o 3 4 0 6194.88 6126.03 106.51 o 4 4 0 157.28 172.67 7.54 o 5 4 0 1182.81 1171.78 45.92 o 6 4 0 1348.73 1335.07 56.65 o 7 4 0 9.45 17.02 8.16 o 1 5 0 729.01 679.10 17.87 o 2 5 0 20400.30 20331.35 422.09 o 3 5 0 0.01 6.36 4.19 o 4 5 0 12027.02 12018.81 311.43 o 5 5 0 85.14 83.26 6.49 o 6 5 0 599.82 635.45 34.74 o 7 5 0 33.68 51.21 12.93 o 0 6 0 26541.47 24069.22 2964.58 o 1 6 0 2038.03 2035.91 42.43 o 2 6 0 7251.81 7344.46 142.94 o 3 6 0 5345.25 5278.46 108.35 o 4 6 0 721.75 694.27 22.91 o 5 6 0 985.63 994.23 33.78 o 6 6 0 2440.86 2444.35 101.01 o 7 6 0 2.72 8.83 6.30 o 1 7 0 15418.43 14901.10 338.44 o 2 7 0 446.32 447.45 12.06 o 3 7 0 281.56 282.72 11.11 o 4 7 0 623.71 602.25 19.60 o 5 7 0 1784.92 1804.39 61.04 o 6 7 0 84.36 101.16 10.86 o 7 7 0 1077.96 1117.52 63.64 o 0 8 0 114.35 92.21 20.19 o 1 8 0 1325.12 1290.33 33.84 o 2 8 0 27.78 35.30 3.68 o 3 8 0 3665.68 3596.60 96.87 o 4 8 0 6.97 11.66 2.96 o 5 8 0 946.98 964.75 36.38 o 6 8 0 1.57 3.30 5.15 o 1 9 0 991.34 994.02 39.46 o 2 9 0 11.72 21.50 4.01 o 3 9 0 28.57 36.69 5.26 o 4 9 0 67.89 71.99 5.14 o 5 9 0 123.41 130.62 9.12 o 6 9 0 41.14 51.48 10.39 o 0 10 0 3295.58 3291.15 151.82 o 1 10 0 5.00 1.17 2.69 o 2 10 0 979.15 1011.31 34.13 o 3 10 0 2.07 9.85 3.67 o 4 10 0 59.31 50.13 6.32 o 5 10 0 4.93 6.75 4.81 o 6 10 0 425.06 451.38 36.76 o 1 11 0 1890.51 1927.60 63.82 o 2 11 0 3808.94 4082.03 140.03 o 3 11 0 45.17 44.78 5.56 o 4 11 0 2520.39 2707.60 86.37 o 5 11 0 307.94 295.91 19.01 o 0 12 0 1217.13 1224.81 72.00 o 1 12 0 1193.94 1158.62 37.83 o 2 12 0 344.18 362.14 18.34 o 3 12 0 3352.03 3601.53 112.08 o 4 12 0 51.09 50.48 9.69 o 5 12 0 616.27 643.71 38.45 o 1 13 0 1073.92 1062.64 37.74 o 2 13 0 66.16 65.93 6.81 o 3 13 0 22.12 22.69 6.19 o 4 13 0 16.27 24.50 7.71 o 0 14 0 21.14 29.94 10.71 o 1 14 0 1.00 4.12 4.46 o 2 14 0 6.20 9.41 6.31 o 3 14 0 1.81 6.95 5.55 o 4 14 0 0.25 -4.54 8.45 o 1 15 0 5.76 0.61 5.06 o 2 15 0 3.27 2.35 5.01 o 3 15 0 1.50 0.19 6.41 o 0 16 0 297.12 273.00 45.04 o 1 16 0 41.37 40.07 10.23 o 2 16 0 64.11 69.47 14.54 o 1 0 1 10.28 10.13 0.52 o 2 0 1 40812.91 36898.01 376.51 o 3 0 1 30.97 34.57 2.87 o 4 0 1 18375.21 17124.79 499.48 o 5 0 1 15.72 34.20 5.79 o 6 0 1 658.62 690.13 35.35 o 7 0 1 0.03 7.89 5.99 o -7 1 1 9.74 8.60 5.19 o -6 1 1 2047.86 2107.93 86.79 o -5 1 1 704.03 735.87 30.77 o -4 1 1 468.56 458.81 17.04 o -3 1 1 4780.08 4548.14 77.10 o -2 1 1 7972.93 7396.06 100.85 o -1 1 1 2470.04 2619.26 26.59 o 1 1 1 2635.12 2876.83 38.25 o 2 1 1 7971.40 7689.82 90.35 o 3 1 1 4756.99 4497.69 81.78 o 4 1 1 463.00 438.21 14.94 o 5 1 1 685.21 707.58 29.84 o 6 1 1 2028.94 2061.54 83.41 o 7 1 1 10.28 6.15 7.58 o -7 2 1 519.44 553.12 30.36 o -6 2 1 65.09 65.78 7.32 o -5 2 1 807.83 751.32 30.30 o -4 2 1 184.76 170.78 6.28 o -3 2 1 180.34 179.51 5.36 o -2 2 1 37.46 40.84 3.27 o -1 2 1 8469.18 8509.60 115.40 o 0 2 1 796.76 774.59 15.18 o 1 2 1 8293.21 8464.38 154.53 o 2 2 1 71.09 72.05 1.79 o 3 2 1 168.73 169.92 5.17 o 4 2 1 166.56 152.34 5.79 o 5 2 1 797.03 789.38 31.09 o 6 2 1 63.09 59.31 8.49 o 7 2 1 513.38 542.86 33.53 o -7 3 1 62.90 74.23 9.45 o -6 3 1 41.17 50.74 8.06 o -5 3 1 768.58 765.58 31.73 o -4 3 1 215.33 221.43 8.35 o -3 3 1 2935.68 2761.59 68.09 o -2 3 1 808.45 821.85 13.19 o -1 3 1 1485.80 1466.58 23.51 o 0 3 1 471.39 449.27 11.70 o 1 3 1 1373.92 1345.71 27.98 o 2 3 1 860.83 887.42 13.53 o 3 3 1 2885.79 2749.44 41.30 o 4 3 1 201.12 210.20 7.67 o 5 3 1 824.50 828.97 31.63 o 6 3 1 35.58 49.54 8.69 o 7 3 1 57.22 72.12 11.32 o -7 4 1 186.95 209.34 19.90 o -6 4 1 389.85 395.46 22.57 o -5 4 1 458.24 455.61 21.06 o -4 4 1 2020.00 1984.17 52.17 o -3 4 1 554.96 564.45 11.63 o -2 4 1 3324.59 3281.93 53.00 o -1 4 1 3813.23 3843.13 87.09 o 0 4 1 3773.19 3482.94 99.25 o 1 4 1 3943.40 4050.57 74.65 o 2 4 1 3076.06 2877.63 69.90 o 3 4 1 587.40 608.57 12.86 o 4 4 1 2074.46 2094.07 51.90 o 5 4 1 407.58 376.12 16.00 o 6 4 1 413.14 450.03 25.88 o 7 4 1 190.83 216.82 19.85 o -7 5 1 7.59 -0.57 5.31 o -6 5 1 2810.75 2886.27 117.15 o -5 5 1 7.93 12.40 3.36 o -4 5 1 1612.39 1548.80 46.89 o -3 5 1 3.79 4.23 2.59 o -2 5 1 9628.83 9311.80 189.59 o -1 5 1 70.55 75.17 4.27 o 0 5 1 41973.67 36937.38 1767.13 o 1 5 1 64.11 59.73 3.07 o 2 5 1 9907.53 9125.11 545.92 o 3 5 1 3.05 7.84 1.79 o 4 5 1 1531.71 1479.33 38.41 o 5 5 1 7.54 9.63 5.91 o 6 5 1 2754.45 2848.21 117.74 o 7 5 1 7.16 5.98 8.20 o -7 6 1 395.47 413.43 28.02 o -6 6 1 239.32 245.25 19.91 o -5 6 1 842.51 800.63 29.25 o -4 6 1 7099.12 7297.74 218.55 o -3 6 1 269.77 262.66 8.32 o -2 6 1 13351.08 13241.36 259.55 o -1 6 1 6179.40 6103.64 141.46 o 0 6 1 253.90 244.77 13.86 o 1 6 1 6165.35 6301.32 136.92 o 2 6 1 13244.72 13378.33 288.50 o 3 6 1 272.01 262.79 8.18 o 4 6 1 7091.58 6991.25 144.77 o 5 6 1 829.36 823.45 29.11 o 6 6 1 250.19 267.12 19.55 o 7 6 1 390.86 387.56 29.61 o -7 7 1 228.05 228.32 20.61 o -6 7 1 222.43 235.39 18.08 o -5 7 1 1296.57 1300.64 44.14 o -4 7 1 33.13 40.39 3.98 o -3 7 1 5421.07 5534.40 145.64 o -2 7 1 582.44 563.88 14.70 o -1 7 1 3729.77 3799.64 84.44 o 0 7 1 1499.42 1464.54 32.27 o 1 7 1 3470.40 3545.62 71.88 o 2 7 1 555.37 562.37 15.53 o 3 7 1 5349.36 5618.85 144.34 o 4 7 1 34.68 37.84 3.87 o 5 7 1 1391.93 1416.87 46.43 o 6 7 1 214.47 238.00 17.57 o 7 7 1 215.10 210.15 18.05 o -6 8 1 0.02 -0.96 4.36 o -5 8 1 813.79 818.76 33.45 o -4 8 1 20.66 22.42 3.08 o -3 8 1 2472.34 2301.05 100.51 o -2 8 1 63.66 64.98 4.50 o -1 8 1 1852.96 1845.18 45.31 o 0 8 1 10.67 17.32 2.87 o 1 8 1 2227.09 2299.07 58.22 o 2 8 1 63.20 72.17 5.25 o 3 8 1 2568.82 2650.58 62.76 o 4 8 1 16.31 20.94 3.33 o 5 8 1 664.96 667.59 25.48 o 6 8 1 0.18 -2.17 4.49 o -6 9 1 96.47 105.49 12.58 o -5 9 1 173.74 186.92 13.65 o -4 9 1 0.97 4.59 2.68 o -3 9 1 96.22 100.25 5.81 o -2 9 1 200.74 208.00 8.41 o -1 9 1 1298.42 1290.96 35.85 o 0 9 1 250.80 237.05 8.99 o 1 9 1 1168.02 1206.69 31.65 o 2 9 1 134.39 140.24 8.41 o 3 9 1 48.20 60.81 5.69 o 4 9 1 1.01 8.49 3.34 o 5 9 1 225.96 237.39 12.44 o 6 9 1 66.83 62.90 11.41 o -6 10 1 140.65 152.58 16.56 o -5 10 1 6.12 2.25 5.23 o -4 10 1 1386.52 1448.55 51.93 o -3 10 1 185.17 181.75 9.12 o -2 10 1 2142.20 2294.34 60.82 o -1 10 1 128.20 127.24 10.33 o 0 10 1 377.27 374.80 15.29 o 1 10 1 120.82 118.56 7.07 o 2 10 1 2084.87 2189.56 59.10 o 3 10 1 186.10 186.05 10.33 o 4 10 1 1369.45 1441.76 51.26 o 5 10 1 7.00 9.35 4.54 o 6 10 1 154.29 146.71 18.31 o -5 11 1 531.15 510.29 26.56 o -4 11 1 1185.25 1164.82 40.16 o -3 11 1 1443.61 1511.05 46.90 o -2 11 1 2744.82 2877.98 83.92 o -1 11 1 1669.47 1684.96 54.71 o 0 11 1 7447.16 7295.69 193.71 o 1 11 1 1557.97 1610.97 51.15 o 2 11 1 2948.77 3114.20 84.90 o 3 11 1 1423.81 1474.84 52.93 o 4 11 1 1110.66 1152.45 39.70 o 5 11 1 583.86 625.54 30.57 o -5 12 1 846.07 875.80 48.11 o -4 12 1 482.70 474.00 24.63 o -3 12 1 439.03 436.99 19.80 o -2 12 1 985.24 980.35 34.52 o -1 12 1 4337.16 4490.84 132.77 o 0 12 1 862.88 853.57 27.92 o 1 12 1 4411.07 4541.93 131.36 o 2 12 1 910.45 907.41 30.59 o 3 12 1 464.55 520.05 29.02 o 4 12 1 518.55 547.53 29.22 o 5 12 1 784.94 843.53 46.86 o -4 13 1 21.20 28.17 7.45 o -3 13 1 840.17 861.67 43.31 o -2 13 1 27.48 38.06 5.31 o -1 13 1 469.88 465.62 18.87 o 0 13 1 66.60 77.35 6.70 o 1 13 1 413.92 430.29 22.67 o 2 13 1 20.02 18.33 5.12 o 3 13 1 787.76 799.74 35.82 o 4 13 1 25.55 38.02 7.51 o -4 14 1 7.32 0.19 10.37 o -3 14 1 113.45 113.75 14.64 o -2 14 1 82.74 79.90 8.73 o -1 14 1 21.79 42.52 8.33 o 0 14 1 176.65 172.14 11.76 o 1 14 1 54.44 55.96 8.04 o 2 14 1 40.78 43.46 8.07 o 3 14 1 122.66 131.88 12.59 o 4 14 1 21.04 31.30 8.61 o -3 15 1 13.91 19.67 8.78 o -2 15 1 290.79 268.46 23.75 o -1 15 1 38.08 33.04 8.34 o 0 15 1 9.77 9.51 5.44 o 1 15 1 36.59 52.22 9.31 o 2 15 1 384.64 397.38 25.80 o 3 15 1 13.61 16.58 8.19 o -2 16 1 463.94 486.48 38.75 o -1 16 1 186.29 190.34 21.91 o 0 16 1 608.16 616.57 40.30 o 1 16 1 182.52 169.94 20.73 o 2 16 1 374.40 352.08 40.94 o 1 0 2 3117.59 3137.19 83.32 o 2 0 2 2415.17 2361.05 33.01 o 3 0 2 1.20 2.79 1.49 o 4 0 2 309.70 317.04 12.48 o 5 0 2 118.04 107.50 8.65 o 6 0 2 440.81 478.71 25.27 o 7 0 2 21.66 11.49 7.96 o -7 1 2 189.04 193.87 16.14 o -6 1 2 14.18 18.64 8.47 o -5 1 2 934.22 873.90 34.15 o -4 1 2 948.14 894.86 30.59 o -3 1 2 117.21 120.24 5.57 o -2 1 2 1359.22 1335.66 17.90 o -1 1 2 14425.32 14191.49 195.55 o 0 1 2 173.20 162.81 4.31 o 1 1 2 14478.45 14535.85 303.52 o 2 1 2 1296.94 1227.58 19.78 o 3 1 2 130.77 124.38 4.71 o 4 1 2 953.90 1000.43 31.06 o 5 1 2 947.71 922.55 35.68 o 6 1 2 20.65 30.32 6.29 o 7 1 2 191.97 203.39 17.93 o -7 2 2 21.75 37.53 8.50 o -6 2 2 70.63 81.53 9.45 o -5 2 2 57.04 64.70 6.50 o -4 2 2 29.89 30.91 3.32 o -3 2 2 1046.76 1096.98 18.58 o -2 2 2 143.56 143.21 3.76 o -1 2 2 940.14 935.04 26.39 o 0 2 2 1389.80 1383.05 19.00 o 1 2 2 885.30 821.96 15.99 o 2 2 2 176.12 174.74 5.77 o 3 2 2 1042.91 1039.05 16.27 o 4 2 2 22.08 22.67 2.82 o 5 2 2 62.79 56.91 7.72 o 6 2 2 67.31 86.58 10.53 o 7 2 2 21.81 28.55 7.55 o -7 3 2 63.83 78.68 12.09 o -6 3 2 2.34 -0.52 4.08 o -5 3 2 278.20 268.18 14.89 o -4 3 2 236.45 235.58 8.22 o -3 3 2 626.43 581.98 12.19 o -2 3 2 1181.92 1232.69 21.80 o -1 3 2 1803.53 2023.71 30.00 o 0 3 2 61.49 68.70 3.04 o 1 3 2 2038.37 2374.32 29.70 o 2 3 2 1133.58 1197.59 22.80 o 3 3 2 670.73 637.20 11.43 o 4 3 2 237.31 240.47 7.96 o 5 3 2 206.45 219.58 13.61 o 6 3 2 3.96 15.68 4.79 o 7 3 2 60.14 73.39 10.79 o -7 4 2 69.38 82.39 12.38 o -6 4 2 88.34 114.91 9.96 o -5 4 2 101.88 110.60 10.78 o -4 4 2 391.68 384.02 13.97 o -3 4 2 258.23 264.52 6.95 o -2 4 2 395.15 371.49 9.61 o -1 4 2 1349.50 1389.46 21.62 o 0 4 2 59.52 48.36 2.86 o 1 4 2 1210.12 1254.90 18.46 o 2 4 2 525.76 515.20 12.53 o 3 4 2 205.11 209.45 5.51 o 4 4 2 342.53 331.90 10.78 o 5 4 2 128.04 123.51 6.93 o 6 4 2 52.38 59.18 9.22 o 7 4 2 63.35 68.27 12.20 o -7 5 2 90.35 77.77 11.11 o -6 5 2 364.02 365.07 21.88 o -5 5 2 57.96 54.43 5.51 o -4 5 2 3498.53 3487.77 106.07 o -3 5 2 71.50 73.10 3.15 o -2 5 2 8415.77 8423.25 176.91 o -1 5 2 868.97 879.94 23.71 o 0 5 2 4054.04 3958.60 66.82 o 1 5 2 841.05 857.92 19.86 o 2 5 2 8174.85 8121.68 177.47 o 3 5 2 62.45 77.67 4.00 o 4 5 2 3583.08 3644.43 73.22 o 5 5 2 64.17 65.69 6.08 o 6 5 2 409.65 437.69 25.20 o 7 5 2 89.35 93.41 11.61 o -7 6 2 33.42 57.68 10.42 o -6 6 2 1032.84 1026.31 51.30 o -5 6 2 459.32 431.01 18.25 o -4 6 2 931.24 901.57 32.39 o -3 6 2 3118.07 3041.01 65.17 o -2 6 2 3641.64 3638.93 74.79 o -1 6 2 1478.62 1482.78 34.89 o 0 6 2 16134.70 14881.32 474.17 o 1 6 2 1544.67 1573.38 36.95 o 2 6 2 3802.04 3931.16 73.93 o 3 6 2 3098.89 3132.92 65.76 o 4 6 2 871.07 896.73 22.40 o 5 6 2 453.92 457.71 17.97 o 6 6 2 1002.17 1035.83 47.12 o 7 6 2 34.03 50.43 11.28 o -7 7 2 114.26 135.42 14.84 o -6 7 2 11.05 -0.92 5.81 o -5 7 2 525.02 546.23 22.97 o -4 7 2 302.12 292.61 10.44 o -3 7 2 237.02 239.48 9.70 o -2 7 2 472.97 464.34 12.60 o -1 7 2 2685.56 2663.66 65.28 o 0 7 2 393.67 453.20 13.05 o 1 7 2 2687.73 2664.07 55.42 o 2 7 2 475.00 490.95 12.37 o 3 7 2 259.19 258.18 15.73 o 4 7 2 295.59 312.36 10.10 o 5 7 2 449.92 431.08 18.09 o 6 7 2 12.51 15.33 5.98 o 7 7 2 92.51 99.59 13.79 o -6 8 2 8.54 22.84 9.67 o -5 8 2 172.41 155.47 12.55 o -4 8 2 85.51 84.54 7.87 o -3 8 2 204.48 196.05 8.57 o -2 8 2 212.28 224.21 8.01 o -1 8 2 1827.58 1876.77 57.50 o 0 8 2 82.26 79.92 4.52 o 1 8 2 1593.40 1593.88 33.04 o 2 8 2 239.47 257.22 8.36 o 3 8 2 99.71 91.43 7.78 o 4 8 2 80.58 91.89 6.15 o 5 8 2 257.63 245.07 11.04 o 6 8 2 8.17 3.81 6.03 o -6 9 2 78.16 92.23 11.65 o -5 9 2 370.69 373.84 21.06 o -4 9 2 100.69 111.29 9.43 o -3 9 2 1086.30 1091.27 30.88 o -2 9 2 340.84 344.10 11.58 o -1 9 2 568.41 542.92 19.24 o 0 9 2 646.81 614.18 17.31 o 1 9 2 696.88 684.97 18.05 o 2 9 2 255.43 273.85 10.00 o 3 9 2 1120.04 1075.02 38.78 o 4 9 2 120.73 127.51 8.27 o 5 9 2 311.20 325.10 16.02 o 6 9 2 90.62 94.58 11.43 o -6 10 2 350.05 369.21 28.35 o -5 10 2 36.45 41.79 7.52 o -4 10 2 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