#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180953 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/33/2203350.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_2203350_Fobs loop_ _publ_author_name 'Cruz-Cruz, Sandra' 'Rodr\'iguez-Pastrana, Modesto' 'Bern\`es, Sylvain' 'Guti\'errez-P\'erez, Ren\'e' _publ_section_title ; Bis[(S)-(--)-1-phenylethylammonium] tetrachloropalladate(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m342 _journal_page_last m344 _journal_volume 60 _journal_year 2004 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.800 _cell_angle_gamma 90.000 _cell_length_a 11.2280 _cell_length_b 7.2220 _cell_length_c 13.3393 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7109 _cod_data_source_file su6077Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mbacodpd in C2 LAST... corr abs: [E], mu*R=0.5' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.73 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 -1 0 4147.40 3824.41 51.78 o 3 -1 0 12518.62 11236.98 106.29 o 5 -1 0 2197.31 2048.66 58.37 o 7 -1 0 973.75 893.73 32.02 o 9 -1 0 1373.40 1243.28 57.24 o 11 -1 0 754.99 729.07 32.25 o 13 -1 0 224.17 230.53 7.72 o 15 -1 0 92.00 94.26 8.86 o 2 0 0 2527.06 2628.08 34.52 o 4 0 0 1669.00 1601.91 44.52 o 6 0 0 668.31 714.31 25.89 o 8 0 0 977.28 907.36 34.30 o 10 0 0 2161.76 2052.75 61.32 o 12 0 0 997.48 990.72 30.43 o 14 0 0 125.38 130.14 9.31 o 1 1 0 4200.72 3988.74 32.60 o 3 1 0 12311.15 11236.07 106.52 o 5 1 0 2269.49 2157.45 59.51 o 7 1 0 1013.38 963.01 34.52 o 9 1 0 1377.72 1386.59 57.24 o 11 1 0 753.80 747.24 29.75 o 13 1 0 215.93 224.63 7.72 o 15 1 0 89.85 85.63 8.63 o 0 2 0 1462.93 1654.83 39.97 o 2 2 0 1117.98 1043.73 26.12 o 4 2 0 11034.22 9805.41 125.37 o 6 2 0 10070.07 9171.28 143.54 o 8 2 0 1688.78 1594.87 64.50 o 10 2 0 44.92 43.84 4.09 o 12 2 0 47.67 44.74 4.54 o 14 2 0 223.46 242.80 12.04 o 1 3 0 603.84 485.54 27.82 o 3 3 0 6470.31 5740.34 101.98 o 5 3 0 4370.94 4061.21 97.44 o 7 3 0 1526.27 1368.42 61.32 o 9 3 0 654.39 649.58 23.17 o 11 3 0 215.52 221.22 8.63 o 13 3 0 121.40 140.82 9.99 o 0 4 0 12606.30 10011.87 147.18 o 2 4 0 5708.22 5185.02 112.31 o 4 4 0 72.93 67.91 3.86 o 6 4 0 81.05 87.67 4.54 o 8 4 0 1008.31 921.90 42.47 o 10 4 0 863.05 918.95 31.12 o 12 4 0 533.69 548.73 17.03 o 14 4 0 89.67 83.58 9.31 o 1 5 0 3741.91 3570.87 278.23 o 3 5 0 1793.82 1618.94 67.00 o 5 5 0 127.16 113.11 5.68 o 7 5 0 159.15 178.29 8.63 o 9 5 0 760.02 781.31 28.39 o 11 5 0 525.11 524.20 17.03 o 13 5 0 119.43 127.87 10.45 o 0 6 0 72.02 74.04 4.77 o 2 6 0 540.20 513.82 26.01 o 4 6 0 1693.14 1591.01 53.60 o 6 6 0 1578.26 1533.77 45.42 o 8 6 0 441.78 431.08 20.67 o 10 6 0 39.17 34.98 4.09 o 12 6 0 49.79 33.61 6.81 o 1 7 0 49.11 50.29 2.97 o 3 7 0 576.65 553.50 29.30 o 5 7 0 1456.16 1345.71 36.11 o 7 7 0 658.19 632.09 21.80 o 9 7 0 99.57 101.52 8.40 o 11 7 0 13.31 14.31 4.77 o 0 8 0 1110.27 1054.08 30.66 o 2 8 0 299.92 295.69 14.54 o 4 8 0 167.16 158.31 6.81 o 6 8 0 146.71 143.54 9.31 o 8 8 0 114.27 126.51 9.54 o 1 9 0 629.63 611.30 14.99 o 3 9 0 214.25 228.81 8.59 o 5 9 0 0.70 0.23 2.27 o 7 9 0 18.81 22.71 5.00 o 0 10 0 90.43 95.39 9.31 o 2 10 0 96.77 107.16 6.63 o -15 -1 1 84.86 68.59 7.95 o -13 -1 1 245.88 235.53 8.86 o -11 -1 1 727.23 700.22 29.53 o -9 -1 1 1340.26 1254.64 54.51 o -7 -1 1 938.48 900.32 32.93 o -5 -1 1 4892.87 4521.82 86.53 o -3 -1 1 5552.15 4961.08 71.54 o -1 -1 1 1259.49 1298.51 20.83 o 1 -1 1 19198.69 18617.20 451.30 o 3 -1 1 11105.07 10334.82 75.64 o 5 -1 1 1476.52 1343.89 49.06 o 7 -1 1 1329.57 1248.05 40.66 o 9 -1 1 1318.05 1284.62 54.06 o 11 -1 1 595.08 606.42 27.03 o 13 -1 1 209.02 225.08 8.63 o 15 -1 1 123.64 114.47 10.67 o -14 0 1 47.28 51.56 7.04 o -12 0 1 654.55 661.61 25.89 o -10 0 1 2481.83 2271.70 65.41 o -8 0 1 4199.55 3764.36 104.70 o -6 0 1 5.35 1.36 2.50 o -4 0 1 1174.53 1414.30 41.34 o -2 0 1 26167.39 24756.68 221.22 o 2 0 1 17765.60 18424.58 79.42 o 4 0 1 4733.96 4580.42 77.68 o 6 0 1 36.93 38.84 2.95 o 8 0 1 96.23 92.44 4.77 o 10 0 1 1235.02 1195.58 46.56 o 12 0 1 1258.80 1187.41 31.34 o 14 0 1 242.32 264.60 11.81 o -15 1 1 83.96 59.05 8.86 o -13 1 1 236.14 242.57 9.31 o -11 1 1 715.91 760.87 31.34 o -9 1 1 1366.69 1264.86 54.06 o -7 1 1 987.10 891.24 32.71 o -5 1 1 4880.52 4442.10 86.76 o -3 1 1 5484.43 4961.30 71.09 o -1 1 1 1060.55 1113.30 67.57 o 1 1 1 19453.53 19450.26 719.98 o 3 1 1 11171.21 10740.80 134.12 o 5 1 1 1380.85 1332.54 47.92 o 7 1 1 1341.15 1295.97 57.24 o 9 1 1 1333.94 1253.27 54.96 o 11 1 1 609.11 625.50 27.94 o 13 1 1 204.70 213.27 7.50 o 15 1 1 119.49 103.34 9.77 o -14 2 1 334.28 323.88 13.85 o -12 2 1 82.43 74.04 5.22 o -10 2 1 4.24 7.27 2.50 o -8 2 1 812.06 799.48 27.71 o -6 2 1 7018.76 6475.32 119.69 o -4 2 1 11051.09 9637.79 123.56 o -2 2 1 7616.74 6662.78 91.76 o 0 2 1 1458.95 1369.96 29.31 o 2 2 1 465.41 491.41 49.51 o 4 2 1 3602.93 3403.91 77.00 o 6 2 1 11249.86 10643.50 158.31 o 8 2 1 2628.85 2492.46 80.63 o 10 2 1 100.90 102.89 6.13 o 12 2 1 61.37 65.41 5.00 o 14 2 1 93.74 87.22 8.40 o -15 3 1 115.92 95.85 10.22 o -13 3 1 182.68 181.02 11.36 o -11 3 1 277.03 260.06 10.22 o -9 3 1 174.02 163.53 6.36 o -7 3 1 1455.77 1524.46 62.91 o -5 3 1 6171.50 5508.67 111.75 o -3 3 1 6579.23 5458.25 101.30 o -1 3 1 1047.47 1039.58 85.74 o 1 3 1 1255.78 1179.87 47.47 o 3 3 1 3641.37 3451.36 159.55 o 5 3 1 2554.20 2607.84 80.40 o 7 3 1 2365.58 2200.15 76.09 o 9 3 1 1523.68 1570.34 53.37 o 11 3 1 127.64 128.55 7.27 o 13 3 1 84.57 94.26 8.63 o -14 4 1 39.16 53.37 8.40 o -12 4 1 381.65 377.71 14.76 o -10 4 1 1223.64 1167.87 35.89 o -8 4 1 1372.32 1297.11 47.92 o -6 4 1 305.35 295.94 11.58 o -4 4 1 8.21 4.32 2.27 o -2 4 1 1920.96 1806.05 90.96 o 0 4 1 12821.53 11620.70 148.08 o 2 4 1 4341.09 4063.13 215.54 o 4 4 1 2100.33 2065.01 74.50 o 6 4 1 191.04 186.47 7.95 o 8 4 1 71.92 73.36 5.68 o 10 4 1 749.98 799.25 27.48 o 12 4 1 622.53 632.09 18.17 o 14 4 1 123.31 120.83 11.13 o -13 5 1 88.81 92.44 8.63 o -11 5 1 518.32 546.46 17.72 o -9 5 1 892.59 776.08 28.62 o -7 5 1 647.02 660.25 21.80 o -5 5 1 48.26 45.65 3.63 o -3 5 1 355.90 293.90 14.54 o -1 5 1 2952.41 2745.81 67.73 o 1 5 1 5740.64 5151.46 92.47 o 3 5 1 2971.72 2756.06 216.45 o 5 5 1 190.51 183.06 7.72 o 7 5 1 48.38 40.88 4.54 o 9 5 1 497.18 471.51 15.44 o 11 5 1 419.76 439.49 15.90 o 13 5 1 163.17 158.08 11.36 o -12 6 1 58.88 58.83 8.63 o -10 6 1 19.27 21.35 3.41 o -8 6 1 249.10 245.52 8.86 o -6 6 1 1127.45 1051.81 37.25 o -4 6 1 2391.05 2142.46 62.69 o -2 6 1 965.84 955.94 32.19 o 0 6 1 201.57 216.07 5.94 o 2 6 1 153.94 164.94 7.72 o 4 6 1 802.74 791.07 37.93 o 6 6 1 1971.19 2021.41 52.01 o 8 6 1 596.46 607.33 24.30 o 10 6 1 87.75 86.31 7.50 o 12 6 1 46.29 60.64 7.04 o -11 7 1 24.35 26.12 6.13 o -9 7 1 31.09 27.94 5.68 o -7 7 1 260.04 248.47 8.86 o -5 7 1 1485.37 1444.51 38.84 o -3 7 1 1822.90 1751.58 46.56 o -1 7 1 178.36 174.86 5.13 o 1 7 1 20.34 18.04 7.61 o 3 7 1 303.06 345.22 28.73 o 5 7 1 1035.95 1073.16 33.16 o 7 7 1 867.19 883.51 24.30 o 9 7 1 235.09 260.74 12.04 o 11 7 1 12.55 9.54 4.77 o -8 8 1 225.80 231.44 12.95 o -6 8 1 149.28 156.03 6.36 o -4 8 1 41.53 47.24 4.32 o -2 8 1 398.31 402.94 15.10 o 0 8 1 683.65 682.54 62.23 o 2 8 1 625.20 569.55 18.62 o 4 8 1 255.92 270.96 9.54 o 6 8 1 63.46 71.32 6.59 o 8 8 1 77.26 63.14 8.40 o -7 9 1 46.76 48.60 7.50 o -5 9 1 3.94 0.91 2.95 o -3 9 1 26.38 25.02 3.45 o -1 9 1 353.58 355.95 11.13 o 1 9 1 979.09 984.74 60.42 o 3 9 1 314.07 324.34 47.92 o 5 9 1 9.44 7.27 4.09 o 7 9 1 9.78 16.58 5.45 o -2 10 1 99.00 92.54 6.34 o 0 10 1 102.39 99.11 6.18 o 2 10 1 83.68 86.65 6.26 o -15 -1 2 75.04 44.29 6.36 o -13 -1 2 211.18 220.08 7.95 o -11 -1 2 666.24 680.92 29.53 o -9 -1 2 868.52 784.49 27.94 o -7 -1 2 2500.89 2366.86 77.45 o -5 -1 2 3658.05 3692.82 79.04 o -3 -1 2 2618.30 2432.27 53.37 o -1 -1 2 7054.09 7532.58 239.96 o 1 -1 2 23095.81 23096.21 104.04 o 3 -1 2 5781.23 5744.83 134.00 o 5 -1 2 1516.84 1455.64 54.06 o 7 -1 2 1691.19 1588.28 67.68 o 9 -1 2 1234.58 1267.58 51.56 o 11 -1 2 322.32 333.42 12.26 o 13 -1 2 238.69 236.21 7.95 o 15 -1 2 152.43 154.44 11.81 o -14 0 2 14.55 17.49 5.00 o -12 0 2 239.75 230.30 9.54 o -10 0 2 2402.40 2416.15 65.64 o -8 0 2 6894.20 6388.78 136.96 o -6 0 2 516.59 462.65 19.31 o -4 0 2 707.57 784.49 32.25 o -2 0 2 3095.51 3047.56 41.90 o 0 0 2 8172.61 8556.89 53.08 o 2 0 2 30530.33 32193.15 341.03 o 4 0 2 15093.78 14510.98 145.59 o 6 0 2 1.11 0.23 1.82 o 8 0 2 1.05 0.00 2.04 o 10 0 2 644.06 568.49 19.76 o 12 0 2 1169.03 1149.02 32.02 o 14 0 2 272.49 298.90 13.17 o -15 1 2 74.59 59.28 7.27 o -13 1 2 205.25 223.72 7.95 o -11 1 2 658.62 668.43 30.66 o -9 1 2 879.03 902.82 32.25 o -7 1 2 2520.51 2423.19 80.17 o -5 1 2 3560.38 3501.80 78.81 o -3 1 2 2800.14 2661.22 55.87 o -1 1 2 7475.29 8293.36 325.36 o 1 1 2 22547.11 23138.29 318.20 o 3 1 2 5785.39 5787.64 152.63 o 5 1 2 1504.43 1499.70 53.83 o 7 1 2 1663.99 1577.83 65.64 o 9 1 2 1259.95 1146.52 48.38 o 11 1 2 334.14 327.06 11.58 o 13 1 2 239.57 240.07 7.95 o 15 1 2 149.48 128.78 10.22 o -14 2 2 415.98 436.08 15.22 o -12 2 2 346.51 341.14 12.95 o -10 2 2 47.11 48.15 4.09 o -8 2 2 94.73 98.80 5.22 o -6 2 2 2507.51 2243.76 72.45 o -4 2 2 16761.79 15040.63 159.44 o -2 2 2 18720.49 17949.83 186.01 o 0 2 2 2152.17 2269.81 40.71 o 2 2 2 2684.80 3124.88 149.22 o 4 2 2 2452.68 2370.72 67.46 o 6 2 2 7139.45 6662.24 132.41 o 8 2 2 2849.84 2700.05 81.08 o 10 2 2 717.76 740.65 32.48 o 12 2 2 67.60 63.14 5.00 o 14 2 2 19.64 21.58 5.91 o -15 3 2 127.12 109.47 10.67 o -13 3 2 251.82 250.75 7.72 o -11 3 2 273.56 278.45 9.77 o -9 3 2 244.93 224.63 9.77 o -7 3 2 847.54 834.91 31.34 o -5 3 2 4731.55 4454.14 103.57 o -3 3 2 5933.65 5154.13 103.11 o -1 3 2 2841.02 2680.22 150.24 o 1 3 2 2388.39 2157.24 97.66 o 3 3 2 1387.67 1321.77 38.43 o 5 3 2 2166.10 2170.63 75.63 o 7 3 2 2728.64 2624.65 83.35 o 9 3 2 1088.25 1141.75 42.25 o 11 3 2 175.25 190.78 7.72 o 13 3 2 96.34 103.57 9.31 o -14 4 2 22.86 26.57 5.00 o -12 4 2 144.24 152.17 7.04 o -10 4 2 1179.64 1174.23 36.57 o -8 4 2 2417.96 2318.94 64.50 o -6 4 2 645.40 569.86 22.94 o -4 4 2 15.87 11.58 2.73 o -2 4 2 1129.87 1047.03 25.93 o 0 4 2 4470.38 4256.51 77.40 o 2 4 2 7627.38 7048.61 271.87 o 4 4 2 3624.98 3781.17 106.29 o 6 4 2 285.32 286.18 11.58 o 8 4 2 4.78 10.90 3.18 o 10 4 2 500.24 476.96 20.67 o 12 4 2 571.74 591.89 17.03 o 14 4 2 138.49 134.23 10.22 o -13 5 2 44.98 38.84 6.59 o -11 5 2 417.23 420.86 16.35 o -9 5 2 1101.05 1046.36 33.39 o -7 5 2 705.64 670.02 22.94 o -5 5 2 401.09 375.89 15.22 o -3 5 2 221.40 217.59 9.77 o -1 5 2 1100.01 1051.59 75.29 o 1 5 2 5521.06 5018.52 94.20 o 3 5 2 3191.36 3124.57 186.36 o 5 5 2 310.50 326.38 14.54 o 7 5 2 266.52 290.72 12.26 o 9 5 2 197.93 218.27 9.08 o 11 5 2 233.94 209.41 11.36 o 13 5 2 203.51 236.21 13.63 o -12 6 2 125.15 128.10 9.99 o -10 6 2 34.38 24.53 4.09 o -8 6 2 69.76 63.59 5.00 o -6 6 2 1092.66 983.45 37.48 o -4 6 2 1675.90 1623.94 52.92 o -2 6 2 1871.58 1873.52 109.70 o 0 6 2 871.27 856.72 22.71 o 2 6 2 3.32 3.86 2.09 o 4 6 2 682.29 709.54 25.67 o 6 6 2 1377.80 1306.19 42.47 o 8 6 2 615.04 624.82 22.94 o 10 6 2 231.97 223.49 12.49 o 12 6 2 36.90 51.33 8.63 o -11 7 2 54.15 49.51 8.18 o -9 7 2 2.72 3.63 3.63 o -7 7 2 133.08 126.74 6.59 o -5 7 2 1203.10 1193.54 35.43 o -3 7 2 2077.50 1977.80 50.88 o -1 7 2 387.80 401.65 10.99 o 1 7 2 39.01 48.96 10.67 o 3 7 2 106.85 114.61 4.66 o 5 7 2 395.96 433.81 13.63 o 7 7 2 867.37 948.93 24.08 o 9 7 2 344.15 375.89 14.99 o -8 8 2 311.44 342.05 15.22 o -6 8 2 127.35 117.20 8.40 o -4 8 2 71.56 76.77 5.22 o -2 8 2 307.07 307.14 14.42 o 0 8 2 532.98 572.37 51.22 o 2 8 2 603.65 572.03 16.39 o 4 8 2 332.76 337.73 15.90 o 6 8 2 85.80 83.35 7.72 o 8 8 2 77.18 84.26 8.86 o -7 9 2 137.54 144.68 10.90 o -5 9 2 27.28 24.98 5.00 o -3 9 2 1.95 2.40 2.62 o -1 9 2 166.72 160.86 15.67 o 1 9 2 692.25 702.20 45.65 o 3 9 2 510.73 523.29 12.51 o 5 9 2 107.22 123.56 9.54 o -2 10 2 112.33 113.90 10.11 o 0 10 2 98.27 108.79 12.04 o -15 -1 3 71.25 55.87 6.81 o -13 -1 3 159.67 154.44 6.59 o -11 -1 3 515.77 488.77 17.72 o -9 -1 3 1077.69 1033.19 49.29 o -7 -1 3 2886.24 2861.99 88.12 o -5 -1 3 3334.82 3267.87 77.68 o -3 -1 3 1303.00 1331.86 43.15 o -1 -1 3 13857.09 14692.75 723.28 o 1 -1 3 6865.33 6952.46 65.92 o 3 -1 3 4200.90 4308.77 58.29 o 5 -1 3 3717.09 3447.98 85.17 o 7 -1 3 1705.19 1646.65 69.73 o 9 -1 3 599.84 600.29 22.49 o 11 -1 3 325.46 311.61 11.13 o 13 -1 3 313.50 311.84 12.72 o 15 -1 3 112.29 100.16 10.67 o -14 0 3 6.83 3.41 3.86 o -12 0 3 40.35 45.65 4.54 o -10 0 3 2029.05 2018.91 61.10 o -8 0 3 5190.15 5021.95 122.19 o -6 0 3 4116.01 3985.81 91.53 o -4 0 3 55.03 55.19 2.50 o -2 0 3 1626.27 2158.96 34.13 o 0 0 3 12469.47 12743.65 121.51 o 2 0 3 27964.98 29086.56 175.34 o 4 0 3 10345.94 10104.54 132.19 o 6 0 3 1446.38 1455.41 60.64 o 8 0 3 4.54 0.68 2.50 o 10 0 3 453.63 426.99 17.49 o 12 0 3 598.80 617.78 21.35 o 14 0 3 234.66 245.98 12.72 o -15 1 3 73.63 58.60 7.04 o -13 1 3 157.84 159.90 7.50 o -11 1 3 505.54 496.72 18.17 o -9 1 3 1052.39 981.63 47.01 o -7 1 3 2892.91 2842.01 84.72 o -5 1 3 3455.80 3448.88 80.86 o -3 1 3 1251.53 1234.65 41.79 o -1 1 3 13459.21 14793.55 720.67 o 1 1 3 7241.07 7560.23 69.18 o 3 1 3 4204.76 4447.29 60.98 o 5 1 3 3644.23 3544.73 89.49 o 7 1 3 1687.53 1662.78 71.32 o 9 1 3 609.25 632.54 21.58 o 11 1 3 341.74 334.78 11.36 o 13 1 3 316.02 319.79 14.31 o 15 1 3 110.58 89.71 9.54 o -14 2 3 449.40 422.91 15.67 o -12 2 3 683.76 700.00 24.76 o -10 2 3 114.44 123.56 6.36 o -8 2 3 18.76 12.26 3.18 o -6 2 3 745.72 738.38 28.16 o -4 2 3 12013.53 11445.25 144.91 o -2 2 3 26252.20 25251.33 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