#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:21:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181161 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/40/2224022.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_2224022_Fobs loop_ _publ_author_name 'Polishchuk, Anna V.' 'Karaseva, Emilia T.' 'Pushilin, Mikhail A.' _publ_section_title ; Piperazine-1,4-diium bis[tetrachloridoaurate(III)] dihydrate ; _journal_coeditor_code SU2149 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1377 _journal_volume 65 _journal_year 2009 _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 105.565 _cell_angle_gamma 90.000 _cell_length_a 7.7327 _cell_length_b 10.1114 _cell_length_c 11.9024 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.6802 _cod_data_source_file su2149Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' abc in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 352.70 _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 109771.75 116780.13 1846.11 o 3 0 0 104.09 202.50 14.88 o 4 0 0 33010.29 35105.94 572.02 o 5 0 0 3041.05 3057.10 55.01 o 6 0 0 19165.03 19400.85 310.92 o 7 0 0 1362.54 1497.21 31.87 o 8 0 0 7564.52 7235.85 166.80 o 9 0 0 955.57 944.97 34.50 o 10 0 0 1334.42 1298.37 43.46 o 1 1 0 3128.53 3374.16 45.64 o 2 1 0 9352.36 9964.47 113.50 o 3 1 0 1485.87 1623.91 22.88 o 4 1 0 792.62 778.50 14.73 o 5 1 0 556.63 558.00 20.66 o 6 1 0 19.28 21.20 5.22 o 7 1 0 241.85 285.43 9.95 o 8 1 0 81.60 87.91 6.25 o 9 1 0 153.35 163.77 11.44 o 10 1 0 4.36 -6.84 8.85 o 2 2 0 43255.00 45004.24 520.71 o 3 2 0 750.81 786.52 10.14 o 4 2 0 25592.50 26156.13 258.05 o 5 2 0 1317.35 1305.66 18.28 o 6 2 0 13414.47 13482.87 134.73 o 7 2 0 1125.47 1177.24 16.81 o 8 2 0 4402.53 4269.70 51.31 o 9 2 0 984.36 1043.12 55.88 o 10 2 0 1476.00 1494.93 33.54 o 1 3 0 1864.95 1940.20 23.94 o 2 3 0 1566.33 1700.80 19.49 o 3 3 0 5939.10 6199.18 65.09 o 4 3 0 40.23 62.04 8.71 o 5 3 0 2183.14 2198.03 30.66 o 6 3 0 463.51 469.41 12.98 o 7 3 0 447.38 441.50 12.14 o 8 3 0 27.12 54.55 27.08 o 9 3 0 390.73 402.39 17.04 o 10 3 0 71.52 86.23 11.28 o 0 4 0 13289.23 12733.49 297.31 o 1 4 0 1670.09 1797.56 30.39 o 2 4 0 36830.77 37361.22 376.69 o 3 4 0 318.50 363.07 7.64 o 4 4 0 26368.83 26920.62 273.56 o 5 4 0 345.31 368.46 10.84 o 6 4 0 9925.20 9673.99 160.17 o 7 4 0 505.45 510.74 14.35 o 8 4 0 2547.04 2550.45 45.31 o 9 4 0 403.81 439.03 17.82 o 10 4 0 1420.82 1489.23 34.10 o 1 5 0 14813.14 15009.05 196.34 o 2 5 0 5134.31 5153.92 59.31 o 3 5 0 16302.63 16962.38 190.60 o 4 5 0 1184.14 1186.00 17.88 o 5 5 0 5733.86 5709.61 68.76 o 6 5 0 165.81 183.89 8.43 o 7 5 0 1335.00 1273.64 26.91 o 8 5 0 530.94 564.16 28.07 o 9 5 0 481.55 511.69 19.32 o 0 6 0 43111.40 38795.46 900.13 o 1 6 0 1231.78 1305.38 19.94 o 2 6 0 30853.27 31539.33 410.80 o 3 6 0 15.34 27.50 5.78 o 4 6 0 11790.97 12244.55 139.67 o 5 6 0 1363.02 1420.87 28.64 o 6 6 0 5226.24 5195.81 64.60 o 7 6 0 493.25 484.87 16.56 o 8 6 0 1917.16 1897.81 43.43 o 9 6 0 168.71 151.08 19.46 o 1 7 0 26480.84 25845.75 336.96 o 2 7 0 332.84 363.62 9.57 o 3 7 0 11051.75 11280.72 150.04 o 4 7 0 21.63 26.54 4.33 o 5 7 0 5493.85 5535.34 67.00 o 6 7 0 15.25 29.96 10.23 o 7 7 0 3161.33 3179.75 63.81 o 8 7 0 302.06 272.64 18.02 o 9 7 0 777.66 809.13 37.39 o 0 8 0 11658.78 11850.45 280.41 o 1 8 0 283.67 260.68 8.42 o 2 8 0 3666.68 3725.59 52.39 o 3 8 0 572.13 518.66 12.22 o 4 8 0 1894.15 1939.25 39.80 o 5 8 0 684.67 664.88 16.39 o 6 8 0 1559.10 1529.98 28.66 o 7 8 0 240.67 235.76 18.13 o 8 8 0 791.91 786.68 29.00 o 1 9 0 7540.64 7454.81 120.91 o 2 9 0 17.43 19.13 6.50 o 3 9 0 4609.42 4637.84 124.35 o 4 9 0 28.31 45.05 8.13 o 5 9 0 3531.03 3491.07 67.07 o 6 9 0 367.91 349.55 32.17 o 7 9 0 2049.42 2051.05 46.84 o 8 9 0 288.79 277.14 18.94 o 0 10 0 1377.99 1379.83 42.32 o 1 10 0 306.05 291.57 12.98 o 2 10 0 819.65 800.61 35.99 o 3 10 0 47.13 53.61 8.40 o 4 10 0 1345.02 1292.44 31.09 o 5 10 0 107.39 108.11 11.49 o 6 10 0 816.35 836.62 26.76 o 7 10 0 4.39 34.18 18.78 o 1 11 0 6625.38 6349.00 111.57 o 2 11 0 132.68 125.79 10.34 o 3 11 0 9122.92 8953.82 155.40 o 4 11 0 250.23 241.66 15.24 o 5 11 0 4397.25 4558.62 134.25 o 6 11 0 271.32 280.20 27.44 o 0 12 0 72.73 86.11 14.14 o 1 12 0 34.77 41.10 9.39 o 2 12 0 115.66 117.36 18.66 o 3 12 0 9.65 29.68 11.15 o 4 12 0 92.40 103.22 12.21 o 5 12 0 1.05 7.70 12.74 o 1 13 0 4401.47 4459.26 83.15 o 2 13 0 38.33 41.52 10.12 o 3 13 0 4111.31 4230.05 80.67 o 4 13 0 80.87 77.01 16.13 o -10 1 1 2709.79 2671.15 50.97 o -9 1 1 148.14 171.69 11.74 o -8 1 1 7998.69 7926.80 195.03 o -7 1 1 357.17 382.34 8.99 o -6 1 1 15073.56 15575.50 177.70 o -5 1 1 95.58 104.57 7.65 o -4 1 1 31729.26 32874.42 394.69 o -3 1 1 1084.33 1219.32 15.63 o -2 1 1 124400.70 128574.48 3359.66 o -1 1 1 2219.49 2606.15 39.54 o 0 1 1 80192.26 79455.88 10681.30 o 1 1 1 11622.27 12092.90 203.14 o 2 1 1 53573.32 51389.23 844.65 o 3 1 1 11088.99 10929.26 125.52 o 4 1 1 31092.48 31742.85 541.43 o 5 1 1 8232.81 8408.25 117.46 o 6 1 1 19351.38 19560.76 221.82 o 7 1 1 4961.41 5127.03 79.49 o 8 1 1 4418.82 4212.36 52.80 o 9 1 1 1200.79 1285.33 54.48 o 10 1 1 875.05 883.60 24.52 o -10 2 1 12.61 18.57 10.09 o -9 2 1 299.62 298.28 15.24 o -8 2 1 5.32 7.10 8.28 o -7 2 1 992.95 1010.38 15.33 o -6 2 1 40.31 45.50 5.89 o -5 2 1 1909.10 1897.71 21.18 o -4 2 1 6214.12 6091.78 64.78 o -3 2 1 475.83 535.70 8.83 o -2 2 1 17902.00 19262.98 195.01 o -1 2 1 2717.18 2844.97 33.32 o 0 2 1 86.94 174.23 7.71 o 1 2 1 2403.78 2674.60 32.60 o 2 2 1 158.43 189.37 4.92 o 3 2 1 1303.12 1243.94 15.85 o 4 2 1 4585.02 4597.77 56.32 o 5 2 1 135.33 153.42 8.20 o 6 2 1 83.67 92.40 11.51 o 7 2 1 1104.96 1110.49 16.29 o 8 2 1 5.84 4.76 4.75 o 9 2 1 263.77 276.06 15.40 o 10 2 1 6.43 3.16 9.24 o -10 3 1 2142.56 2200.70 44.23 o -9 3 1 230.92 288.89 15.62 o -8 3 1 6708.16 6416.70 157.95 o -7 3 1 60.96 60.47 7.58 o -6 3 1 19273.17 19227.99 292.15 o -5 3 1 1.83 5.81 5.25 o -4 3 1 48477.97 50027.23 505.08 o -3 3 1 19.31 53.56 4.51 o -2 3 1 18564.49 19399.46 196.20 o -1 3 1 278.91 395.86 20.42 o 0 3 1 11160.95 11446.45 156.42 o 1 3 1 10587.58 10863.94 200.11 o 2 3 1 28234.03 29462.54 328.65 o 3 3 1 3983.49 4095.36 48.98 o 4 3 1 17426.13 17872.06 176.52 o 5 3 1 2443.26 2435.57 29.21 o 6 3 1 4245.62 4292.55 47.39 o 7 3 1 1645.05 1632.57 24.37 o 8 3 1 2503.86 2509.11 34.66 o 9 3 1 1147.92 1215.03 28.98 o 10 3 1 864.05 856.62 38.53 o -10 4 1 26.50 37.84 10.36 o -9 4 1 648.25 644.97 20.88 o -8 4 1 40.47 44.65 9.71 o -7 4 1 2399.19 2285.20 37.89 o -6 4 1 537.89 535.25 13.96 o -5 4 1 7787.82 7641.84 94.45 o -4 4 1 1976.83 2049.96 24.52 o -3 4 1 6759.46 6894.18 72.00 o -2 4 1 1794.97 1782.52 20.25 o -1 4 1 3774.14 3860.88 80.69 o 0 4 1 172.99 229.23 11.50 o 1 4 1 9096.70 9424.10 123.77 o 2 4 1 587.59 594.47 9.53 o 3 4 1 7852.01 7951.18 91.27 o 4 4 1 1150.21 1166.18 18.17 o 5 4 1 1469.28 1471.02 22.85 o 6 4 1 515.22 495.82 13.11 o 7 4 1 642.37 616.29 14.70 o 8 4 1 605.87 619.47 16.76 o 9 4 1 337.11 341.90 49.27 o -10 5 1 1129.89 1103.82 28.54 o -9 5 1 60.94 74.62 15.73 o -8 5 1 3329.10 3382.57 88.52 o -7 5 1 58.06 66.16 9.12 o -6 5 1 8323.52 8297.72 98.49 o -5 5 1 164.30 175.62 8.72 o -4 5 1 26031.90 26901.26 273.41 o -3 5 1 4601.51 4689.56 50.33 o -2 5 1 17881.21 18492.58 187.82 o -1 5 1 1035.69 1047.18 18.64 o 0 5 1 27592.97 26827.84 363.81 o 1 5 1 4660.04 4852.45 78.18 o 2 5 1 33119.63 33675.39 438.47 o 3 5 1 6227.13 6268.44 72.77 o 4 5 1 15442.88 15491.19 175.86 o 5 5 1 4468.01 4421.33 55.10 o 6 5 1 5019.30 4931.30 85.91 o 7 5 1 1085.14 1106.59 35.19 o 8 5 1 2845.71 2835.80 44.97 o 9 5 1 626.36 661.82 32.39 o -9 6 1 1044.98 1075.84 28.40 o -8 6 1 8.10 2.18 8.06 o -7 6 1 2927.75 2902.12 46.80 o -6 6 1 30.12 45.55 5.78 o -5 6 1 5783.47 5865.26 70.09 o -4 6 1 584.42 608.32 10.90 o -3 6 1 12695.84 13118.84 142.67 o -2 6 1 8.52 28.39 7.32 o -1 6 1 19117.08 18753.78 256.71 o 0 6 1 4614.23 4576.36 78.55 o 1 6 1 18740.33 18920.92 247.32 o 2 6 1 5025.20 5140.70 69.83 o 3 6 1 11379.06 11486.04 130.50 o 4 6 1 868.65 900.47 15.33 o 5 6 1 7714.54 7592.45 89.98 o 6 6 1 1915.19 1915.34 28.90 o 7 6 1 2030.28 1959.35 36.24 o 8 6 1 1063.29 1087.37 31.12 o 9 6 1 687.69 685.73 33.59 o -9 7 1 40.96 31.00 16.13 o -8 7 1 1619.43 1611.69 48.45 o -7 7 1 397.79 378.60 15.50 o -6 7 1 2252.55 2292.14 32.13 o -5 7 1 278.85 306.35 11.11 o -4 7 1 5495.35 5581.03 65.94 o -3 7 1 21.21 39.86 7.71 o -2 7 1 16449.09 16741.99 219.55 o -1 7 1 13.25 95.38 9.82 o 0 7 1 17228.80 16581.41 303.02 o 1 7 1 37.01 48.60 11.98 o 2 7 1 9866.93 10259.97 136.27 o 3 7 1 1460.81 1505.30 30.92 o 4 7 1 4368.18 4416.91 63.23 o 5 7 1 2074.00 1970.02 49.52 o 6 7 1 3461.91 3356.75 52.56 o 7 7 1 931.47 898.53 22.77 o 8 7 1 1054.72 1045.31 35.67 o 9 7 1 291.60 282.34 24.71 o -9 8 1 1485.49 1467.84 52.88 o -8 8 1 31.71 17.62 15.33 o -7 8 1 3929.71 4079.76 77.74 o -6 8 1 2.31 20.40 7.88 o -5 8 1 3878.96 3832.65 55.31 o -4 8 1 132.26 147.96 6.85 o -3 8 1 7578.84 7743.13 112.95 o -2 8 1 1587.70 1601.31 25.04 o -1 8 1 16001.61 15875.08 208.73 o 0 8 1 1577.36 1661.77 33.09 o 1 8 1 7967.27 8058.31 107.76 o 2 8 1 688.19 733.12 19.11 o 3 8 1 3011.15 3100.39 57.83 o 4 8 1 993.41 991.27 25.14 o 5 8 1 4592.97 4567.30 84.60 o 6 8 1 1399.78 1401.33 27.61 o 7 8 1 2115.94 2120.17 38.57 o 8 8 1 392.10 346.96 21.48 o -8 9 1 711.10 711.37 27.64 o -7 9 1 2.51 27.61 11.51 o -6 9 1 1428.26 1449.31 34.98 o -5 9 1 7.98 15.72 7.94 o -4 9 1 1948.74 1960.17 40.37 o -3 9 1 574.21 565.63 13.34 o -2 9 1 4006.72 3939.32 55.45 o -1 9 1 215.62 232.33 15.52 o 0 9 1 1501.89 1481.19 30.78 o 1 9 1 1165.57 1162.77 26.05 o 2 9 1 1291.57 1259.10 28.02 o 3 9 1 129.16 146.09 10.05 o 4 9 1 1044.44 1043.29 26.48 o 5 9 1 61.21 50.93 9.67 o 6 9 1 739.91 745.58 24.88 o 7 9 1 430.97 398.07 34.23 o 8 9 1 149.51 137.39 21.12 o -7 10 1 3249.56 3320.53 101.74 o -6 10 1 116.16 97.54 19.72 o -5 10 1 6091.15 6091.88 109.91 o -4 10 1 4.20 6.89 7.57 o -3 10 1 5873.31 5828.95 103.27 o -2 10 1 103.84 112.83 11.65 o -1 10 1 6498.69 6379.37 87.39 o 0 10 1 138.18 156.44 10.45 o 1 10 1 6257.25 6004.22 105.19 o 2 10 1 460.92 470.85 16.23 o 3 10 1 4771.00 4925.66 130.76 o 4 10 1 1497.21 1434.76 85.79 o 5 10 1 2173.32 2161.32 46.95 o 6 10 1 816.26 818.63 26.99 o -6 11 1 218.30 202.18 24.64 o -5 11 1 213.04 229.63 15.29 o -4 11 1 369.04 375.97 16.80 o -3 11 1 137.33 150.49 11.46 o -2 11 1 350.96 342.28 27.75 o -1 11 1 476.92 439.46 16.33 o 0 11 1 311.92 326.91 14.50 o 1 11 1 695.43 686.77 20.09 o 2 11 1 567.31 537.09 18.58 o 3 11 1 12.86 12.17 8.90 o 4 11 1 474.69 461.16 19.09 o 5 11 1 12.27 5.46 9.89 o 6 11 1 128.72 217.19 20.25 o -5 12 1 3549.64 3699.23 73.12 o -4 12 1 1.33 0.95 9.46 o -3 12 1 4167.35 4191.85 78.55 o -2 12 1 113.27 148.38 11.34 o -1 12 1 4362.81 4225.63 117.69 o 0 12 1 426.01 392.41 16.21 o 1 12 1 7128.37 7145.59 125.89 o 2 12 1 1092.78 1052.31 27.75 o 3 12 1 6244.71 6414.20 115.62 o 4 12 1 1172.29 1135.37 39.41 o 5 12 1 2060.08 2130.83 65.27 o -4 13 1 0.61 10.82 13.01 o -3 13 1 7.72 8.12 9.55 o -2 13 1 0.22 10.02 8.84 o -1 13 1 122.73 123.86 11.58 o 0 13 1 73.36 82.09 10.84 o 1 13 1 244.46 310.50 16.89 o 2 13 1 24.15 29.12 13.11 o 3 13 1 10.68 24.82 13.67 o -10 0 2 2348.53 2359.83 65.61 o -9 0 2 6.22 0.33 11.62 o -8 0 2 6128.06 6047.50 141.97 o -7 0 2 450.48 442.52 23.61 o -6 0 2 6536.36 6881.79 135.94 o -5 0 2 222.10 218.31 14.59 o -4 0 2 26788.40 26860.75 428.04 o -3 0 2 18172.91 18296.05 291.57 o -2 0 2 83801.58 83061.13 1789.46 o -1 0 2 22901.62 23298.00 501.65 o 0 0 2 74041.60 65357.81 1524.69 o 1 0 2 12852.76 12621.33 358.08 o 2 0 2 31046.38 29120.87 626.03 o 3 0 2 17923.99 17743.88 516.61 o 4 0 2 38679.00 37892.23 601.79 o 5 0 2 18309.98 18848.18 302.80 o 6 0 2 10160.49 9935.99 163.88 o 7 0 2 6920.80 6872.85 158.68 o 8 0 2 1722.30 1596.74 34.30 o 9 0 2 2311.29 2299.02 62.81 o 10 0 2 525.04 502.01 27.26 o -10 1 2 1.61 -6.09 9.62 o -9 1 2 73.43 71.93 9.58 o -8 1 2 125.94 148.95 11.13 o -7 1 2 136.95 167.70 10.74 o -6 1 2 319.73 308.08 8.70 o -5 1 2 18.63 26.61 4.32 o -4 1 2 6008.86 6062.46 57.11 o -3 1 2 278.49 330.71 7.48 o -2 1 2 7455.10 7935.81 91.10 o -1 1 2 189.61 282.82 13.56 o 0 1 2 196.04 342.01 20.22 o 1 1 2 92.12 126.26 4.70 o 2 1 2 10821.32 10382.90 137.83 o 3 1 2 2137.42 2115.89 28.53 o 4 1 2 2681.49 2688.92 35.62 o 5 1 2 90.24 74.34 11.26 o 6 1 2 146.57 132.78 12.42 o 7 1 2 174.74 171.43 7.96 o 8 1 2 1.86 -0.75 5.49 o 9 1 2 25.55 37.98 7.10 o 10 1 2 36.16 36.35 9.70 o -10 2 2 2321.95 2379.73 46.93 o -9 2 2 24.17 21.71 9.49 o -8 2 2 7896.08 7740.45 126.30 o -7 2 2 605.37 588.78 15.73 o -6 2 2 21658.97 21946.24 248.54 o -5 2 2 667.86 681.52 11.60 o -4 2 2 37310.59 38377.63 402.43 o -3 2 2 5825.94 6065.49 63.45 o -2 2 2 61020.93 61213.68 624.61 o -1 2 2 19003.76 19988.29 295.37 o 0 2 2 66734.96 66172.64 2408.71 o 1 2 2 13361.66 13751.87 147.35 o 2 2 2 42728.64 41614.80 615.27 o 3 2 2 7805.15 7793.61 90.54 o 4 2 2 18006.47 18203.01 206.85 o 5 2 2 4957.96 5006.34 61.85 o 6 2 2 3608.83 3572.64 46.25 o 7 2 2 4051.49 4019.11 90.09 o 8 2 2 1202.60 1097.74 16.53 o 9 2 2 1929.78 1953.24 27.53 o 10 2 2 483.83 450.24 18.58 o -10 3 2 0.23 -6.70 9.10 o -9 3 2 565.06 581.43 19.90 o -8 3 2 90.42 105.38 10.91 o -7 3 2 2045.80 1987.63 33.81 o -6 3 2 257.96 261.15 10.43 o -5 3 2 3345.49 3224.39 45.77 o -4 3 2 2786.16 2906.54 43.59 o -3 3 2 6116.83 6318.41 65.96 o -2 3 2 1048.38 1039.17 14.09 o -1 3 2 8102.17 8371.42 96.94 o 0 3 2 224.93 296.80 22.19 o 1 3 2 12863.57 13176.42 152.03 o 2 3 2 5741.93 6013.94 62.93 o 3 3 2 332.27 344.45 7.66 o 4 3 2 956.18 964.25 16.60 o 5 3 2 790.54 809.52 13.85 o 6 3 2 192.09 206.17 8.08 o 7 3 2 464.15 470.10 11.13 o 8 3 2 121.50 140.79 7.09 o 9 3 2 93.26 89.77 9.00 o -10 4 2 1463.58 1521.65 34.79 o -9 4 2 15.80 18.36 20.51 o -8 4 2 5005.19 4815.48 83.45 o -7 4 2 345.72 299.52 13.10 o -6 4 2 21447.28 21366.07 241.96 o -5 4 2 3020.08 3070.34 35.28 o -4 4 2 19178.06 19444.86 235.98 o -3 4 2 5002.99 5183.47 54.61 o -2 4 2 21311.95 21689.88 263.35 o -1 4 2 15606.42 16375.01 188.05 o 0 4 2 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