#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211905.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_2211905_Fobs loop_ _publ_author_name 'Rajeswaran, Manju' 'Bringley, Joseph F.' 'Cleary, Brian' _publ_section_title ; p-Phenylenediammonium tetrabromoaurate(III) bromide monohydrate ; _journal_coeditor_code NG2170 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m181 _journal_page_last m183 _journal_volume 63 _journal_year 2007 _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8462 _cell_length_b 11.4379 _cell_length_c 19.2654 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file ng2170Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AuPPD in Pnma' _shelx_refln_list_code 4 _shelx_f_calc_maximum 630.00 _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, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -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 123454.15 159485.52 5808.29 o 4 0 0 167064.48 220145.42 8656.44 o 6 0 0 91889.85 108938.49 5480.49 o 8 0 0 42.09 138.70 776.93 o 2 1 0 396905.94 498876.03 13202.74 o 4 1 0 79601.75 101387.17 2844.09 o 6 1 0 14432.28 17448.91 1541.98 o 8 1 0 20450.00 19030.78 1425.37 o 2 2 0 6856.68 7240.96 266.49 o 4 2 0 46851.07 56075.46 1589.94 o 6 2 0 19557.55 23033.85 1218.19 o 8 2 0 853.20 581.11 584.01 o 2 3 0 145438.55 136176.28 3922.23 o 4 3 0 38815.71 44887.05 1428.92 o 6 3 0 7342.42 7947.10 1069.52 o 8 3 0 11343.39 11452.40 1091.53 o 2 4 0 57107.47 48347.14 1376.24 o 4 4 0 87020.05 94316.95 2849.40 o 6 4 0 52315.78 59655.96 2767.45 o 8 4 0 2.48 793.22 676.71 o 2 5 0 292321.06 230551.98 6207.72 o 4 5 0 70236.01 74349.11 2071.22 o 6 5 0 11283.85 10824.72 725.78 o 8 5 0 18068.02 16659.26 1446.69 o 0 6 0 174206.28 100046.98 3956.30 o 2 6 0 11943.11 10239.67 465.63 o 4 6 0 45043.07 47593.36 1351.08 o 6 6 0 21631.51 24170.87 2496.01 o 8 6 0 194.27 -247.71 589.38 o 2 7 0 41701.44 30727.89 1096.79 o 4 7 0 10575.14 11073.90 755.42 o 6 7 0 3491.14 3353.41 518.47 o 0 8 0 63460.98 54242.00 2555.76 o 2 8 0 7560.91 5379.55 489.95 o 4 8 0 16238.47 17176.94 984.15 o 6 8 0 10912.79 12626.78 1063.88 o 2 9 0 75015.37 57786.04 5111.09 o 4 9 0 23813.74 23145.54 1567.38 o 6 9 0 3061.69 2692.04 795.44 o 0 10 0 77956.27 96008.11 5362.79 o 2 10 0 8169.30 8452.64 847.20 o 4 10 0 18860.07 19270.52 1351.85 o 6 10 0 12071.43 13335.07 1230.89 o 2 11 0 15395.13 15768.58 1313.42 o 4 11 0 3769.89 3321.47 768.04 o 0 12 0 6329.02 8011.31 1087.48 o 2 12 0 463.82 1029.09 487.17 o 4 12 0 2676.29 2108.44 709.72 o 2 13 0 8279.16 12108.12 1499.12 o 4 13 0 2973.23 2489.87 1645.31 o 0 14 0 13637.96 28634.17 4049.86 o 2 14 0 1861.55 3012.58 755.49 o 2 0 1 241348.45 312327.75 8183.71 o 3 0 1 1341.38 1966.33 162.71 o 4 0 1 63252.32 79991.52 2337.38 o 5 0 1 21287.81 26592.67 836.58 o 6 0 1 9273.73 10616.19 672.99 o 7 0 1 2196.25 2529.87 454.55 o 8 0 1 17537.77 16679.13 1161.42 o 2 1 1 8833.08 11855.22 252.42 o 3 1 1 36576.41 45920.25 908.61 o 4 1 1 38954.87 50513.83 1034.18 o 5 1 1 281.91 388.39 159.35 o 6 1 1 18423.46 22438.90 773.82 o 7 1 1 3106.65 3805.13 361.78 o 8 1 1 813.24 821.57 471.09 o 1 2 1 43639.55 32316.13 1563.86 o 2 2 1 7074.73 7790.75 192.30 o 3 2 1 3592.21 4289.68 156.03 o 4 2 1 79.59 -58.84 104.31 o 5 2 1 5069.86 5780.12 226.47 o 6 2 1 8522.83 9492.95 489.87 o 7 2 1 1.93 123.82 357.69 o 8 2 1 3730.72 4002.65 486.54 o 1 3 1 18150.37 13552.19 325.75 o 2 3 1 1128.87 1274.02 83.54 o 3 3 1 11246.77 12879.46 321.27 o 4 3 1 16048.98 18110.68 405.86 o 5 3 1 893.87 1085.22 188.70 o 6 3 1 5069.23 5419.48 375.36 o 7 3 1 1765.71 1759.76 393.37 o 8 3 1 1422.80 986.89 424.20 o 1 4 1 29993.47 19265.88 529.07 o 2 4 1 103635.82 89726.35 1726.61 o 3 4 1 2601.73 2871.29 120.44 o 4 4 1 27066.40 30444.23 661.56 o 5 4 1 13463.04 14276.19 426.23 o 6 4 1 6937.46 6979.18 398.18 o 7 4 1 879.45 614.77 333.13 o 8 4 1 10340.07 8212.83 673.57 o 0 5 1 127357.40 66333.06 1968.50 o 1 5 1 13688.59 8759.21 294.72 o 2 5 1 12192.77 9502.92 260.09 o 3 5 1 33736.25 33166.34 710.37 o 4 5 1 36300.18 39309.52 864.23 o 5 5 1 1499.71 1867.25 227.24 o 6 5 1 21815.72 22442.27 901.22 o 7 5 1 2737.63 2726.43 389.00 o 8 5 1 226.53 -75.50 398.25 o 1 6 1 12028.87 8309.01 280.31 o 2 6 1 25658.18 20825.68 498.75 o 3 6 1 380.43 295.18 123.34 o 4 6 1 4976.04 5241.41 220.39 o 5 6 1 3931.93 4231.18 343.12 o 6 6 1 4705.42 4812.87 430.50 o 7 6 1 243.73 -12.46 312.59 o 8 6 1 4575.54 3884.05 610.80 o 0 7 1 4121.96 3489.12 292.43 o 1 7 1 2444.88 1849.23 200.27 o 2 7 1 3.66 118.99 138.51 o 3 7 1 2086.73 1735.53 211.83 o 4 7 1 4670.71 5246.08 302.17 o 5 7 1 526.85 278.08 268.58 o 6 7 1 1039.67 1665.62 423.99 o 7 7 1 578.91 678.33 363.05 o 1 8 1 7301.61 6696.26 318.67 o 2 8 1 11461.80 9257.60 368.17 o 3 8 1 1424.04 1430.52 246.46 o 4 8 1 2099.54 2029.18 293.23 o 5 8 1 3039.67 3099.74 340.91 o 6 8 1 2706.02 3481.71 436.32 o 7 8 1 43.76 -51.24 399.18 o 0 9 1 40195.32 41424.02 1653.56 o 1 9 1 5388.46 4985.11 301.82 o 2 9 1 4042.74 2722.41 284.76 o 3 9 1 10881.54 8942.72 543.46 o 4 9 1 12812.82 11872.98 649.98 o 5 9 1 226.99 346.74 320.84 o 6 9 1 8274.41 9108.73 734.54 o 7 9 1 978.06 1690.89 782.27 o 1 10 1 5223.28 5972.10 423.34 o 2 10 1 20321.70 17808.16 936.46 o 3 10 1 111.22 -235.47 261.23 o 4 10 1 6247.36 6540.24 538.72 o 5 10 1 2453.41 2947.74 376.10 o 6 10 1 1666.60 1908.97 477.43 o 0 11 1 3197.03 3934.88 1018.41 o 1 11 1 481.54 707.22 363.77 o 2 11 1 126.67 577.73 316.62 o 3 11 1 837.07 998.99 358.73 o 4 11 1 1957.33 2132.68 569.02 o 5 11 1 1.96 151.64 349.01 o 1 12 1 522.96 656.93 374.07 o 2 12 1 601.70 608.26 406.37 o 3 12 1 122.70 614.38 462.81 o 4 12 1 20.40 551.47 561.10 o 5 12 1 216.62 -28.72 590.29 o 0 13 1 3823.29 6017.76 860.68 o 1 13 1 625.52 1215.15 370.11 o 2 13 1 297.69 495.23 419.01 o 3 13 1 1044.44 342.38 476.73 o 4 13 1 1678.51 935.93 654.39 o 1 14 1 1186.34 1632.20 451.69 o 2 14 1 4684.37 6272.22 815.83 o 2 0 2 30415.65 40404.43 1118.90 o 3 0 2 24868.87 32891.18 877.09 o 4 0 2 22432.33 28832.00 809.37 o 5 0 2 2285.23 2076.77 268.61 o 6 0 2 32582.29 36564.86 2137.66 o 7 0 2 9061.37 8954.60 857.52 o 8 0 2 220.94 1234.38 806.88 o 2 1 2 42393.31 58243.60 1134.28 o 3 1 2 8194.52 11192.39 259.07 o 4 1 2 21573.10 27301.67 560.76 o 5 1 2 7416.97 8811.34 311.02 o 6 1 2 1229.47 926.39 240.46 o 7 1 2 345.08 163.02 312.57 o 8 1 2 6784.45 6109.54 561.45 o 1 2 2 1209.31 1449.05 89.14 o 2 2 2 770.27 912.47 65.61 o 3 2 2 740.19 926.82 97.03 o 4 2 2 4189.57 5485.73 176.27 o 5 2 2 6617.43 7343.82 260.39 o 6 2 2 2185.72 2444.37 303.62 o 7 2 2 1085.53 1289.39 340.84 o 8 2 2 115.47 213.96 415.25 o 1 3 2 5924.13 4951.51 143.42 o 2 3 2 19424.49 18596.22 391.00 o 3 3 2 6805.65 7796.16 214.84 o 4 3 2 3223.07 3811.99 175.21 o 5 3 2 119.00 151.81 158.11 o 6 3 2 1655.85 1657.13 268.17 o 7 3 2 2751.34 2387.68 378.97 o 8 3 2 2714.71 2956.05 438.49 o 0 4 2 70769.73 39799.39 1995.96 o 1 4 2 9174.28 6466.81 293.60 o 2 4 2 10125.48 8760.58 236.03 o 3 4 2 10066.49 10228.18 241.26 o 4 4 2 15146.33 16639.32 403.75 o 5 4 2 1828.16 2030.35 383.55 o 6 4 2 16939.77 17834.68 733.02 o 7 4 2 4932.54 5348.09 451.83 o 8 4 2 22.92 -155.54 421.13 o 1 5 2 31510.45 21058.46 716.89 o 2 5 2 42878.77 36342.52 767.53 o 3 5 2 4100.45 3994.10 176.59 o 4 5 2 27231.31 28487.37 612.76 o 5 5 2 13041.16 13434.17 514.52 o 6 5 2 730.44 995.31 292.36 o 7 5 2 110.54 -14.74 335.69 o 8 5 2 7011.76 6009.38 689.93 o 0 6 2 16096.04 11228.45 699.08 o 1 6 2 2133.81 1753.57 212.43 o 2 6 2 3724.21 2764.99 178.54 o 3 6 2 1113.70 1097.03 142.75 o 4 6 2 3632.78 3764.21 192.83 o 5 6 2 2301.78 2140.53 261.88 o 6 6 2 5323.97 6058.59 652.34 o 7 6 2 1787.76 2024.55 447.52 o 8 6 2 1.36 417.47 447.55 o 1 7 2 3602.50 3157.67 217.57 o 2 7 2 2318.42 1785.51 184.16 o 3 7 2 2901.09 2790.40 194.59 o 4 7 2 345.90 340.09 180.68 o 5 7 2 65.88 55.44 214.18 o 6 7 2 720.60 872.52 374.86 o 7 7 2 1820.06 2418.40 504.96 o 0 8 2 10478.16 9124.21 479.47 o 1 8 2 890.14 783.84 184.40 o 2 8 2 876.06 550.77 177.35 o 3 8 2 207.89 146.79 208.21 o 4 8 2 3609.56 3235.60 311.47 o 5 8 2 1284.52 1174.49 284.97 o 6 8 2 2419.51 2851.29 492.75 o 7 8 2 1021.92 341.22 506.94 o 1 9 2 7084.88 5833.74 332.77 o 2 9 2 17778.45 13783.24 923.01 o 3 9 2 939.00 841.52 381.74 o 4 9 2 8873.12 8160.58 510.21 o 5 9 2 3717.69 4069.85 503.42 o 6 9 2 504.68 175.62 381.25 o 7 9 2 45.35 -119.39 552.48 o 0 10 2 13505.82 17623.47 1087.86 o 1 10 2 1943.33 2237.66 376.93 o 2 10 2 2684.17 2084.94 324.57 o 3 10 2 2889.52 2758.06 360.98 o 4 10 2 3058.11 3527.71 454.57 o 5 10 2 172.70 468.09 290.34 o 6 10 2 4353.66 5029.92 618.37 o 1 11 2 22.14 118.04 243.64 o 2 11 2 1085.54 1246.93 325.09 o 3 11 2 753.44 372.28 332.67 o 4 11 2 562.20 857.37 413.23 o 5 11 2 218.02 670.47 351.65 o 0 12 2 461.85 605.13 555.20 o 1 12 2 8.72 356.28 329.10 o 2 12 2 26.89 319.67 381.38 o 3 12 2 68.64 625.54 445.62 o 4 12 2 288.81 393.20 450.75 o 5 12 2 491.73 714.60 442.72 o 1 13 2 296.42 32.29 407.61 o 2 13 2 2145.42 2274.95 442.11 o 3 13 2 150.75 703.44 481.67 o 4 13 2 819.38 538.65 587.49 o 0 14 2 3718.35 5840.83 1425.66 o 1 14 2 500.45 511.07 388.12 o 2 14 2 541.44 425.50 460.64 o 1 0 3 125533.48 76257.68 24232.28 o 2 0 3 11409.86 15208.49 453.13 o 3 0 3 1674.14 2141.80 145.20 o 4 0 3 12481.66 15469.61 542.03 o 5 0 3 38061.59 47703.31 1506.83 o 6 0 3 56.67 171.66 304.20 o 7 0 3 7092.97 7557.85 737.00 o 8 0 3 3831.73 3443.10 642.07 o 1 1 3 19886.06 19804.56 1355.57 o 2 1 3 6969.04 9498.74 205.28 o 3 1 3 41149.69 52927.64 1037.45 o 4 1 3 891.53 1074.91 118.73 o 5 1 3 2421.23 2635.34 188.96 o 6 1 3 6052.72 6389.49 474.89 o 7 1 3 4936.31 4662.87 403.41 o 8 1 3 333.74 -112.34 429.15 o 1 2 3 288.95 454.67 37.88 o 2 2 3 860.26 989.27 68.71 o 3 2 3 385.80 557.65 89.50 o 4 2 3 3713.41 4704.01 189.64 o 5 2 3 1328.60 1506.70 160.36 o 6 2 3 441.56 38.41 240.09 o 7 2 3 371.28 250.88 285.98 o 8 2 3 564.23 635.44 374.37 o 0 3 3 72.32 -2.28 90.74 o 1 3 3 1342.29 1230.48 78.95 o 2 3 3 516.86 510.36 69.94 o 3 3 3 775.53 810.40 104.47 o 4 3 3 12.51 109.20 107.49 o 5 3 3 311.62 348.07 141.84 o 6 3 3 1733.46 1814.86 261.03 o 7 3 3 1349.70 892.01 331.31 o 8 3 3 226.46 -173.65 522.81 o 1 4 3 48789.88 32885.14 2038.66 o 2 4 3 4819.46 4170.82 173.04 o 3 4 3 89.52 242.90 90.48 o 4 4 3 7384.92 7829.33 257.17 o 5 4 3 18599.73 19076.11 596.00 o 6 4 3 2.37 -211.07 278.14 o 7 4 3 4255.14 3846.47 824.62 o 8 4 3 2244.14 1538.63 381.98 o 0 5 3 21415.39 14101.64 872.23 o 1 5 3 31728.58 20447.91 870.93 o 2 5 3 8239.33 7336.87 216.31 o 3 5 3 64105.09 64333.34 1216.87 o 4 5 3 1670.72 1839.52 178.31 o 5 5 3 3248.46 3109.02 323.04 o 6 5 3 6531.02 6161.35 419.24 o 7 5 3 5969.13 5621.32 461.08 o 8 5 3 259.66 -79.25 387.10 o 1 6 3 8243.11 5845.98 265.19 o 2 6 3 2541.37 2264.54 162.55 o 3 6 3 276.07 -1.39 134.76 o 4 6 3 3467.23 3210.55 197.85 o 5 6 3 5563.84 5494.27 475.71 o 6 6 3 18.95 71.63 236.29 o 7 6 3 742.63 764.63 351.49 o 8 6 3 744.28 408.89 494.88 o 0 7 3 20.42 -185.13 236.48 o 1 7 3 311.60 190.74 143.53 o 2 7 3 46.99 -139.88 139.88 o 3 7 3 82.62 68.74 141.86 o 4 7 3 33.60 167.04 193.22 o 5 7 3 0.56 -219.16 227.59 o 6 7 3 573.43 463.00 337.11 o 7 7 3 498.09 282.57 388.24 o 1 8 3 3071.81 2841.36 231.57 o 2 8 3 838.63 392.55 162.61 o 3 8 3 20.56 38.06 195.16 o 4 8 3 1411.77 716.93 282.84 o 5 8 3 2525.34 3060.54 363.12 o 6 8 3 7.93 136.87 320.30 o 7 8 3 720.15 641.95 543.21 o 0 9 3 5892.02 6089.98 461.17 o 1 9 3 6599.13 6146.35 445.93 o 2 9 3 2156.54 1855.20 414.69 o 3 9 3 17861.32 16027.66 751.45 o 4 9 3 386.62 376.91 282.16 o 5 9 3 1219.51 1822.60 408.85 o 6 9 3 2026.46 2191.76 491.75 o 1 10 3 10589.16 11586.88 639.02 o 2 10 3 1800.15 1651.42 300.14 o 3 10 3 213.52 382.24 402.86 o 4 10 3 1821.58 1783.73 401.76 o 5 10 3 5166.20 5772.73 611.42 o 6 10 3 4.41 -172.50 483.96 o 0 11 3 302.69 613.29 497.35 o 1 11 3 408.15 744.38 291.58 o 2 11 3 83.24 -169.44 279.60 o 3 11 3 998.65 1036.72 383.88 o 4 11 3 192.47 66.36 392.69 o 5 11 3 4.63 179.16 487.72 o 1 12 3 34.68 722.39 333.06 o 2 12 3 149.21 -302.24 383.85 o 3 12 3 11.50 -198.65 433.10 o 4 12 3 172.66 178.30 489.25 o 5 12 3 218.42 401.51 449.78 o 0 13 3 680.14 494.12 474.64 o 1 13 3 408.65 820.61 340.78 o 2 13 3 247.13 -49.97 359.12 o 3 13 3 1340.84 1834.49 495.65 o 4 13 3 49.61 122.27 917.30 o 1 14 3 2763.40 3907.95 648.03 o 2 14 3 442.84 699.49 504.89 o 1 0 4 18251.11 23737.29 1599.36 o 2 0 4 10039.25 12940.70 349.89 o 3 0 4 40870.00 54360.39 1451.08 o 4 0 4 260.35 435.99 158.12 o 5 0 4 2397.60 3050.05 267.38 o 6 0 4 4171.36 4889.35 435.74 o 7 0 4 4871.52 5370.13 627.01 o 8 0 4 644.13 372.09 508.15 o 1 1 4 4343.12 5123.65 350.00 o 2 1 4 3779.61 4726.27 139.44 o 3 1 4 291.93 405.92 84.68 o 4 1 4 4475.40 5510.24 200.34 o 5 1 4 5287.42 6525.26 250.32 o 6 1 4 184.55 282.87 211.55 o 7 1 4 638.87 176.22 326.69 o 8 1 4 318.74 -34.13 476.21 o 0 2 4 7960.51 5494.10 449.68 o 1 2 4 7078.90 6897.74 730.97 o 2 2 4 728.70 751.66 70.85 o 3 2 4 9861.53 11672.21 284.03 o 4 2 4 630.04 782.92 112.66 o 5 2 4 2193.47 2457.49 216.16 o 6 2 4 695.86 826.17 227.02 o 7 2 4 875.17 578.88 446.49 o 8 2 4 195.30 740.18 408.38 o 1 3 4 6069.95 4647.66 302.23 o 2 3 4 11667.04 10900.70 438.13 o 3 3 4 67.77 179.95 85.36 o 4 3 4 3725.44 3997.80 175.79 o 5 3 4 88.40 195.41 153.31 o 6 3 4 51.95 -155.83 246.42 o 7 3 4 347.23 50.39 262.43 o 8 3 4 204.12 319.85 387.14 o 0 4 4 10855.31 7347.62 485.25 o 1 4 4 7454.96 5725.70 430.64 o 2 4 4 3276.90 3243.42 148.32 o 3 4 4 16684.25 17483.91 388.03 o 4 4 4 483.88 589.16 131.00 o 5 4 4 667.06 981.64 222.29 o 6 4 4 2008.13 1916.86 312.70 o 7 4 4 3143.62 2732.02 419.19 o 8 4 4 290.42 -390.80 390.80 o 1 5 4 22294.05 15232.04 739.14 o 2 5 4 966.86 703.57 116.53 o 3 5 4 826.31 765.43 108.61 o 4 5 4 2839.33 2821.98 183.60 o 5 5 4 13129.09 13791.71 556.12 o 6 5 4 148.60 230.75 305.98 o 7 5 4 2416.01 1438.14 380.88 o 8 5 4 247.95 7.31 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