#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232462.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_2232462_Fobs loop_ _publ_author_name 'Caballero, Ana B.' 'Castillo, \'Oscar' 'Rodr\'iguez-Di\'eguez, Antonio' 'Salas, Juan M.' _publ_section_title ; Bis(7-amino-1,2,4-triazolo[1,5-a]pyrimidin-4-ium) bis(oxalato-\k^2^O^1^,O^2^)cuprate(II) dihydrate ; _journal_coeditor_code SU2318 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1531 _journal_page_last m1532 _journal_volume 67 _journal_year 2011 _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 92.344 _cell_angle_gamma 90.000 _cell_length_a 3.6599 _cell_length_b 24.1977 _cell_length_c 11.1963 _exptl_crystal_F_000 558.00 _reflns_d_resolution_high 0.7805 _[local]_cod_data_source_file su2318Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' compound-1 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.51 _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 2200.84 2288.78 32.41 o 2 0 0 1528.47 1343.99 24.76 o 3 0 0 1216.87 1379.61 31.96 o 4 0 0 51.89 28.79 49.52 o 1 1 0 3658.64 4096.59 43.38 o 2 1 0 854.44 892.27 15.19 o 3 1 0 4.84 8.75 13.83 o 4 1 0 1.47 13.55 29.39 o 1 2 0 3753.08 4018.35 27.96 o 2 2 0 1943.82 1726.00 20.73 o 3 2 0 857.85 919.38 23.56 o 4 2 0 440.51 413.44 35.98 o 1 3 0 839.79 914.42 10.33 o 2 3 0 10.42 5.64 10.39 o 3 3 0 250.93 264.66 18.35 o 4 3 0 9.25 5.14 30.33 o 0 4 0 124.42 145.07 8.33 o 1 4 0 489.25 507.68 9.89 o 2 4 0 1268.80 1123.46 15.93 o 3 4 0 1364.50 1445.29 26.91 o 4 4 0 145.42 134.76 31.56 o 1 5 0 691.90 710.72 11.08 o 2 5 0 1399.83 1375.54 16.39 o 3 5 0 13.69 13.59 15.92 o 4 5 0 16.16 29.35 30.58 o 0 6 0 1771.24 2160.64 24.03 o 1 6 0 2668.50 2651.76 70.49 o 2 6 0 300.12 266.67 10.29 o 3 6 0 77.51 79.86 22.54 o 4 6 0 136.89 134.66 31.42 o 1 7 0 243.67 294.55 12.87 o 2 7 0 336.60 317.66 13.84 o 3 7 0 158.98 158.45 24.69 o 4 7 0 2.77 16.05 33.01 o 0 8 0 10937.80 11633.07 89.03 o 1 8 0 377.37 539.93 15.78 o 2 8 0 1660.32 1587.82 28.47 o 3 8 0 10.57 23.83 20.33 o 4 8 0 95.65 112.96 33.97 o 1 9 0 361.82 412.37 11.35 o 2 9 0 0.80 4.00 7.92 o 3 9 0 15.55 27.20 20.12 o 4 9 0 30.51 19.41 34.80 o 0 10 0 2350.82 2427.01 50.11 o 1 10 0 2016.23 2009.30 25.09 o 2 10 0 32.91 8.06 8.16 o 3 10 0 521.24 570.11 26.64 o 4 10 0 158.87 173.61 37.00 o 1 11 0 3.52 10.32 5.73 o 2 11 0 276.83 287.45 10.21 o 3 11 0 61.16 58.39 24.82 o 4 11 0 19.83 17.95 43.11 o 0 12 0 2016.93 2037.59 24.98 o 1 12 0 603.85 536.81 9.30 o 2 12 0 2434.97 2413.85 40.17 o 3 12 0 346.39 352.79 30.08 o 4 12 0 17.51 27.39 36.77 o 1 13 0 29.37 26.23 5.15 o 2 13 0 27.83 25.57 19.31 o 3 13 0 4.71 11.04 24.43 o 4 13 0 58.02 73.84 39.10 o 0 14 0 1520.02 1459.73 37.54 o 1 14 0 4025.02 4085.48 41.32 o 2 14 0 1280.58 1227.45 32.52 o 3 14 0 359.79 378.78 30.09 o 4 14 0 217.64 274.90 42.18 o 1 15 0 34.23 39.30 5.45 o 2 15 0 39.63 41.82 21.95 o 3 15 0 43.09 49.30 25.21 o 4 15 0 4.35 41.39 70.55 o 0 16 0 771.92 687.87 27.00 o 1 16 0 1267.53 1256.51 20.57 o 2 16 0 1660.02 1533.83 32.52 o 3 16 0 137.13 156.87 27.93 o 1 17 0 689.71 692.51 17.16 o 2 17 0 9.31 8.47 20.80 o 3 17 0 0.01 11.36 28.19 o 0 18 0 313.85 290.74 25.75 o 1 18 0 1216.15 1210.58 21.35 o 2 18 0 180.09 208.95 25.93 o 3 18 0 48.52 39.28 42.10 o 1 19 0 174.99 174.73 15.06 o 2 19 0 3.64 18.04 22.98 o 3 19 0 161.92 163.02 41.97 o 0 20 0 4833.39 4751.77 112.57 o 1 20 0 68.29 66.12 17.33 o 2 20 0 92.76 94.32 24.31 o 3 20 0 176.36 155.17 47.62 o 1 21 0 40.98 46.59 17.71 o 2 21 0 395.56 385.17 30.87 o 3 21 0 14.92 27.25 42.49 o 0 22 0 333.35 299.22 32.34 o 1 22 0 428.13 455.38 22.21 o 2 22 0 353.65 358.67 33.50 o 3 22 0 152.83 205.91 47.65 o 1 23 0 274.99 236.34 21.12 o 2 23 0 71.22 64.62 27.85 o 3 23 0 1.58 26.83 65.57 o 0 24 0 1162.37 1153.97 53.92 o 1 24 0 3.33 7.13 19.72 o 2 24 0 183.25 192.10 32.62 o 1 25 0 57.02 65.14 21.14 o 2 25 0 79.08 61.46 32.68 o 0 26 0 1113.86 1059.40 49.70 o 1 26 0 485.39 470.20 29.28 o 2 26 0 68.69 88.57 34.87 o 1 27 0 27.48 39.77 26.75 o 2 27 0 0.86 -5.41 33.31 o 0 28 0 589.74 602.68 47.31 o 1 28 0 352.01 408.33 29.37 o 1 29 0 18.46 30.67 28.22 o 0 30 0 135.95 149.60 44.43 o 1 30 0 479.41 535.13 67.07 o -4 1 1 272.38 275.56 45.64 o -3 1 1 945.32 858.43 19.91 o -2 1 1 945.07 946.39 15.90 o -1 1 1 10185.75 11528.43 47.58 o 1 1 1 2101.76 1873.82 19.32 o 2 1 1 2832.83 2779.96 30.72 o 3 1 1 332.04 306.17 18.88 o 4 1 1 50.75 53.12 30.10 o -4 2 1 46.68 39.08 29.63 o -3 2 1 9.01 22.79 14.37 o -2 2 1 32.94 32.73 10.90 o -1 2 1 66.72 70.74 8.21 o 1 2 1 32.51 20.37 12.31 o 2 2 1 10.83 13.02 9.88 o 3 2 1 100.17 94.26 16.85 o 4 2 1 84.99 93.23 32.12 o -4 3 1 10.45 11.31 30.74 o -3 3 1 1113.50 1028.20 23.96 o -2 3 1 934.69 1010.14 16.17 o -1 3 1 626.27 582.87 10.42 o 0 3 1 11554.61 13188.64 65.79 o 1 3 1 4499.64 4216.21 67.77 o 2 3 1 1211.89 1236.02 16.21 o 3 3 1 2063.35 1991.25 34.56 o 4 3 1 78.27 100.03 33.32 o -4 4 1 23.15 29.14 31.43 o -3 4 1 1.10 2.80 16.19 o -2 4 1 29.43 23.20 9.80 o -1 4 1 5838.19 6757.45 54.52 o 0 4 1 352.09 363.85 7.60 o 1 4 1 29.07 35.36 17.91 o 2 4 1 1223.36 1242.28 14.97 o 3 4 1 229.19 257.77 21.89 o 4 4 1 5.49 10.62 31.52 o -4 5 1 435.72 411.45 36.23 o -3 5 1 278.78 254.24 18.28 o -2 5 1 1084.20 1108.40 15.79 o -1 5 1 2305.82 2428.57 43.37 o 0 5 1 421.91 591.72 11.09 o 1 5 1 2234.58 1892.00 28.39 o 2 5 1 178.12 166.94 7.01 o 3 5 1 486.25 462.63 23.81 o 4 5 1 399.31 402.27 35.37 o -4 6 1 32.93 65.23 33.02 o -3 6 1 1.21 6.31 20.52 o -2 6 1 229.74 216.03 10.82 o -1 6 1 122.86 114.14 8.04 o 0 6 1 110.41 100.37 7.57 o 1 6 1 54.49 46.81 15.56 o 2 6 1 1080.90 1114.59 19.87 o 3 6 1 4.97 0.26 15.93 o 4 6 1 27.03 21.52 32.95 o -4 7 1 119.58 137.84 34.02 o -3 7 1 58.81 39.57 20.93 o -2 7 1 330.64 312.94 12.91 o -1 7 1 198.00 174.04 8.48 o 0 7 1 230.83 195.24 7.89 o 1 7 1 7145.61 7055.32 61.58 o 2 7 1 5.51 -0.05 12.39 o 3 7 1 128.04 103.36 19.65 o 4 7 1 261.97 224.63 35.54 o -4 8 1 7.84 29.52 34.44 o -3 8 1 519.81 474.31 25.20 o -2 8 1 81.69 84.03 10.66 o -1 8 1 519.29 568.45 10.39 o 0 8 1 384.03 376.61 9.05 o 1 8 1 320.99 392.07 19.23 o 2 8 1 25.41 19.06 12.08 o 3 8 1 9.35 13.23 19.04 o 4 8 1 3.72 6.64 33.85 o -4 9 1 14.32 21.85 35.50 o -3 9 1 34.18 42.26 21.43 o -2 9 1 2448.18 2476.39 43.23 o -1 9 1 487.05 444.02 9.20 o 0 9 1 264.71 139.18 8.14 o 1 9 1 237.59 140.61 15.14 o 2 9 1 2200.50 2236.55 29.56 o 3 9 1 239.37 231.66 23.20 o 4 9 1 4.98 6.78 34.29 o -4 10 1 2.91 0.50 33.52 o -3 10 1 21.37 7.70 32.25 o -2 10 1 133.35 134.75 17.74 o -1 10 1 6.85 8.90 5.01 o 0 10 1 2961.48 3265.41 62.45 o 1 10 1 349.28 344.63 15.50 o 2 10 1 80.63 76.76 14.30 o 3 10 1 44.94 58.18 21.50 o 4 10 1 7.23 0.91 33.74 o -4 11 1 38.94 62.53 34.88 o -3 11 1 348.16 319.94 26.96 o -2 11 1 557.86 530.80 22.93 o -1 11 1 3201.52 3339.39 55.48 o 0 11 1 1008.24 867.54 12.13 o 1 11 1 2787.84 2584.95 22.83 o 2 11 1 1181.63 1226.46 27.03 o 3 11 1 345.80 374.53 26.54 o 4 11 1 62.71 86.94 35.81 o -4 12 1 4.06 19.02 34.30 o -3 12 1 117.16 120.29 25.42 o -2 12 1 155.38 161.23 19.28 o -1 12 1 29.29 36.51 6.61 o 0 12 1 298.58 317.09 9.49 o 1 12 1 0.00 0.97 9.00 o 2 12 1 6.03 8.21 13.46 o 3 12 1 58.08 43.34 26.72 o 4 12 1 39.89 67.30 45.16 o -4 13 1 167.85 194.81 38.81 o -3 13 1 730.78 707.65 33.05 o -2 13 1 319.70 317.41 21.55 o -1 13 1 2177.91 2276.09 32.37 o 0 13 1 1796.71 1674.56 31.94 o 1 13 1 7698.39 7773.47 57.33 o 2 13 1 157.11 161.53 22.86 o 3 13 1 82.03 86.56 26.72 o 4 13 1 657.80 636.72 55.58 o -4 14 1 36.01 39.27 37.66 o -3 14 1 77.81 95.18 26.21 o -2 14 1 40.59 40.23 19.85 o -1 14 1 553.16 585.66 9.99 o 0 14 1 292.20 323.41 12.74 o 1 14 1 1037.05 1050.65 16.89 o 2 14 1 29.93 49.98 24.51 o 3 14 1 95.75 102.32 28.07 o 4 14 1 15.22 31.42 45.51 o -4 15 1 400.89 406.09 43.72 o -3 15 1 320.87 295.66 29.71 o -2 15 1 3527.07 3512.23 57.12 o -1 15 1 1155.41 1096.71 15.38 o 0 15 1 74.55 38.06 8.14 o 1 15 1 1295.79 1183.90 16.12 o 2 15 1 510.43 550.44 34.19 o 3 15 1 620.63 621.54 36.61 o -4 16 1 1.86 -2.45 70.01 o -3 16 1 4.58 4.52 36.70 o -2 16 1 196.20 205.50 20.17 o -1 16 1 287.97 306.62 11.52 o 0 16 1 0.95 13.96 10.97 o 1 16 1 46.19 72.49 12.94 o 2 16 1 142.64 162.65 28.33 o 3 16 1 201.63 190.08 32.53 o -3 17 1 5.74 29.33 38.80 o -2 17 1 2022.84 2034.37 36.14 o -1 17 1 160.58 159.27 11.82 o 0 17 1 1732.47 1658.77 22.59 o 1 17 1 2415.15 2285.21 21.96 o 2 17 1 695.60 716.82 37.29 o 3 17 1 535.21 541.48 36.68 o -3 18 1 16.71 10.34 40.84 o -2 18 1 26.08 43.12 18.90 o -1 18 1 108.56 121.83 12.47 o 0 18 1 307.41 328.72 14.97 o 1 18 1 1115.03 1127.60 31.64 o 2 18 1 0.78 8.59 22.26 o 3 18 1 20.47 15.14 27.95 o -3 19 1 3.74 36.04 39.42 o -2 19 1 65.20 78.28 20.71 o -1 19 1 1873.09 1845.24 51.38 o 0 19 1 51.00 72.30 13.04 o 1 19 1 2237.54 2181.71 33.81 o 2 19 1 276.57 271.05 27.80 o 3 19 1 1.99 -16.62 31.86 o -3 20 1 0.34 40.01 43.84 o -2 20 1 455.06 424.65 30.32 o -1 20 1 85.16 94.71 16.19 o 0 20 1 96.44 110.07 12.87 o 1 20 1 272.26 290.11 16.62 o 2 20 1 475.20 448.89 30.87 o 3 20 1 51.34 56.99 42.52 o -3 21 1 540.64 507.75 49.90 o -2 21 1 12.49 17.79 23.73 o -1 21 1 515.24 515.09 21.75 o 0 21 1 375.90 393.65 19.68 o 1 21 1 11.97 28.21 17.07 o 2 21 1 179.05 212.20 28.35 o 3 21 1 57.92 82.95 45.46 o -3 22 1 4.43 28.59 44.78 o -2 22 1 10.71 20.15 23.20 o -1 22 1 84.10 83.54 18.59 o 0 22 1 246.51 255.09 19.55 o 1 22 1 434.56 410.00 22.39 o 2 22 1 2.59 1.52 27.10 o 3 22 1 24.88 22.19 42.56 o -3 23 1 182.25 213.06 62.93 o -2 23 1 259.99 278.92 27.39 o -1 23 1 13.18 23.38 21.06 o 0 23 1 663.09 657.29 23.33 o 1 23 1 73.68 75.95 18.71 o 2 23 1 190.23 210.82 27.60 o 3 23 1 516.19 599.11 76.90 o -2 24 1 38.79 54.13 26.13 o -1 24 1 4.64 3.13 21.43 o 0 24 1 78.31 83.69 18.36 o 1 24 1 10.93 24.46 20.63 o 2 24 1 38.12 55.00 31.76 o -2 25 1 361.14 421.67 32.51 o -1 25 1 288.59 303.41 26.33 o 0 25 1 439.06 434.60 26.31 o 1 25 1 167.61 199.41 22.70 o 2 25 1 361.16 376.90 35.26 o -2 26 1 56.00 39.27 29.27 o -1 26 1 0.15 -4.78 24.28 o 0 26 1 136.54 153.95 24.34 o 1 26 1 71.91 94.81 22.31 o 2 26 1 28.51 14.84 31.45 o -2 27 1 71.13 113.16 35.42 o -1 27 1 471.87 526.74 30.84 o 0 27 1 534.21 483.60 35.72 o 1 27 1 687.64 754.67 29.93 o 2 27 1 70.29 89.45 33.84 o -1 28 1 21.07 35.25 26.40 o 0 28 1 24.13 41.68 29.31 o 1 28 1 0.94 12.39 26.50 o -1 29 1 478.78 538.71 33.40 o 0 29 1 307.36 347.56 30.72 o 1 29 1 78.43 85.48 27.82 o -1 30 1 4.15 34.93 41.79 o 0 30 1 5.45 25.12 28.20 o 1 30 1 1.04 42.85 56.06 o -4 0 2 380.33 365.80 64.76 o -3 0 2 104.84 103.75 21.48 o -2 0 2 81.59 124.04 16.48 o -1 0 2 1124.24 1046.08 19.85 o 0 0 2 19361.79 24096.54 97.73 o 1 0 2 11069.11 12351.57 77.11 o 2 0 2 2388.13 2345.38 41.96 o 3 0 2 711.49 709.47 37.21 o 4 0 2 3.34 -7.36 36.09 o -4 1 2 1.08 8.13 37.65 o -3 1 2 33.24 27.21 14.60 o -2 1 2 2453.00 2592.35 23.59 o -1 1 2 43892.78 56377.68 214.63 o 0 1 2 1142.95 1218.15 11.31 o 1 1 2 110.50 132.14 13.95 o 2 1 2 171.30 196.74 14.33 o 3 1 2 542.12 514.63 24.12 o 4 1 2 69.42 53.95 26.17 o -4 2 2 303.48 290.05 42.55 o -3 2 2 1034.85 1024.27 21.43 o -2 2 2 549.82 507.25 14.14 o -1 2 2 16047.65 18314.91 95.45 o 0 2 2 1125.01 1305.63 15.34 o 1 2 2 172.02 113.51 13.62 o 2 2 2 1630.00 1632.70 23.71 o 3 2 2 372.48 335.34 23.40 o 4 2 2 93.41 107.05 31.68 o -4 3 2 0.38 0.64 30.43 o -3 3 2 9.09 11.15 14.71 o -2 3 2 115.62 130.18 11.52 o -1 3 2 3502.31 3956.11 38.35 o 0 3 2 0.23 0.94 5.38 o 1 3 2 650.91 697.38 17.50 o 2 3 2 1.21 3.55 8.72 o 3 3 2 37.82 30.65 19.60 o 4 3 2 178.98 162.38 33.28 o -4 4 2 22.77 26.53 32.18 o -3 4 2 956.53 986.14 21.04 o -2 4 2 2500.25 2538.10 33.62 o -1 4 2 3732.97 3818.19 39.16 o 0 4 2 524.60 525.22 8.71 o 1 4 2 608.69 719.79 20.49 o 2 4 2 4149.97 4213.68 27.79 o 3 4 2 333.22 326.86 21.57 o 4 4 2 456.25 478.92 38.25 o -4 5 2 107.26 78.95 31.85 o -3 5 2 3.77 12.11 20.00 o -2 5 2 124.00 121.69 8.29 o -1 5 2 597.27 654.83 7.38 o 0 5 2 1012.44 1118.08 20.63 o 1 5 2 187.63 231.76 17.48 o 2 5 2 1680.70 1723.14 24.46 o 3 5 2 3.41 5.02 15.89 o 4 5 2 56.88 53.91 31.84 o -4 6 2 45.63 59.08 34.47 o -3 6 2 216.72 232.25 23.10 o -2 6 2 6.77 5.99 8.07 o -1 6 2 914.74 824.75 8.38 o 0 6 2 1684.40 1800.61 21.58 o 1 6 2 1986.08 1940.33 39.84 o 2 6 2 2226.60 2279.73 26.85 o 3 6 2 701.42 703.78 23.18 o 4 6 2 66.52 81.63 33.89 o -4 7 2 4.75 -4.23 32.87 o -3 7 2 143.66 122.57 22.39 o -2 7 2 481.64 445.13 12.18 o -1 7 2 1659.31 1661.50 14.42 o 0 7 2 2082.37 2092.13 20.60 o 1 7 2 16.44 6.83 7.69 o 2 7 2 206.34 182.96 14.70 o 3 7 2 5.19 13.70 16.96 o 4 7 2 176.47 180.49 34.16 o -4 8 2 203.02 260.25 37.89 o -3 8 2 9.82 24.16 21.48 o -2 8 2 541.08 513.18 11.11 o -1 8 2 681.22 604.58 9.41 o 0 8 2 2571.92 2606.59 20.65 o 1 8 2 2622.21 2471.54 24.82 o 2 8 2 52.46 55.69 13.21 o 3 8 2 489.41 458.80 25.84 o 4 8 2 149.50 165.50 35.05 o -4 9 2 79.04 98.68 36.44 o -3 9 2 64.83 78.68 25.58 o -2 9 2 325.16 329.26 18.23 o -1 9 2 182.82 196.37 7.17 o 0 9 2 1396.49 1670.65 17.35 o 1 9 2 267.56 344.32 12.44 o 2 9 2 345.44 376.91 15.78 o 3 9 2 92.34 73.93 20.46 o 4 9 2 136.10 130.85 37.78 o -4 10 2 70.57 101.39 35.80 o -3 10 2 267.18 267.94 29.75 o -2 10 2 560.38 498.95 20.00 o -1 10 2 2405.97 2253.01 22.13 o 0 10 2 243.46 206.53 11.07 o 1 10 2 3933.41 3968.61 62.78 o 2 10 2 291.48 259.72 18.74 o 3 10 2 181.68 168.04 24.12 o 4 10 2 337.44 378.75 41.54 o -4 11 2 5.39 15.12 34.58 o -3 11 2 413.59 378.00 30.42 o -2 11 2 3.77 11.72 16.50 o -1 11 2 0.50 0.88 11.12 o 0 11 2 0.72 0.35 7.59 o 1 11 2 1783.31 1937.22 33.22 o 2 11 2 39.40 34.64 22.53 o 3 11 2 35.29 46.37 21.90 o 4 11 2 342.47 304.64 38.66 o -4 12 2 38.92 39.61 36.04 o -3 12 2 559.40 569.82 35.15 o -2 12 2 1495.19 1508.46 31.95 o -1 12 2 1694.25 1549.08 20.78 o 0 12 2 2310.19 2392.02 32.93 o 1 12 2 453.67 386.53 14.61 o 2 12 2 1630.97 1600.68 43.51 o 3 12 2 81.82 115.60 25.81 o 4 12 2 105.70 147.34 46.94 o -4 13 2 0.11 0.14 38.11 o -3 13 2 5.84 20.22 28.70 o -2 13 2 143.28 140.59 19.54 o -1 13 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