#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:04:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/50/2015017.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_2015017_Fobs loop_ _publ_author_name 'V\'azquez, Jaime' 'Bern\`es, Sylvain' 'Mel\'endrez, Ruth' 'Portillo, Roberto' 'Guti\'errez, Ren\'e' _publ_section_title ; Conformational change induced by hydration: trans-dichlorobis[(1R,2R,3R,5S)-(--)-isopinocampheylamine]palladium(II) and trans-dichlorobis[(1S,2S,3S,5R)-(+)-isopinocampheylamine]palladium(II) hemihydrate ; _journal_coeditor_code GZ1007 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m424 _journal_page_last m427 _journal_volume 61 _journal_year 2005 _space_group_IT_number 23 _symmetry_space_group_name_Hall 'I 2 2' _symmetry_space_group_name_H-M 'I 2 2 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.6873 _cell_length_b 13.4268 _cell_length_c 28.1593 _exptl_crystal_F_000 1028.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file gz1007IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ipc2 in I222 FINAL Rev1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.00 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' '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 5579.49 5997.65 191.36 o 4 0 0 28302.01 26774.46 531.12 o 6 0 0 2183.71 2401.61 93.32 o 8 0 0 1236.35 1359.98 64.21 o 1 1 0 11988.46 14611.84 110.66 o 3 1 0 12875.11 12258.62 268.94 o 5 1 0 959.01 927.41 30.84 o 7 1 0 1602.18 1783.87 45.93 o 0 2 0 29040.54 20364.50 246.60 o 2 2 0 2986.22 2763.56 101.19 o 4 2 0 154.43 193.88 20.93 o 6 2 0 248.72 252.89 24.39 o 8 2 0 2.75 -14.95 16.21 o 1 3 0 8271.99 7680.65 284.29 o 3 3 0 13060.41 12947.70 379.42 o 5 3 0 572.57 589.66 31.00 o 7 3 0 1546.64 1697.54 73.33 o 0 4 0 95481.88 91901.48 753.48 o 2 4 0 1141.95 1299.71 55.87 o 4 4 0 22281.50 20724.56 440.79 o 6 4 0 677.03 719.96 31.32 o 8 4 0 667.15 620.35 56.02 o 1 5 0 9420.18 10928.56 364.94 o 3 5 0 3414.49 3121.42 120.70 o 5 5 0 1125.19 1119.21 39.81 o 7 5 0 896.47 931.78 51.77 o 0 6 0 1736.67 2083.57 86.71 o 2 6 0 39.63 5.51 11.17 o 4 6 0 22.61 42.02 18.41 o 6 6 0 153.73 190.42 21.24 o 8 6 0 11.50 -17.00 17.00 o 1 7 0 6200.84 6005.44 161.09 o 3 7 0 5001.70 5147.86 210.25 o 5 7 0 555.13 530.18 29.59 o 7 7 0 767.34 876.23 56.81 o 0 8 0 9770.27 9526.49 342.12 o 2 8 0 873.77 835.47 38.24 o 4 8 0 4521.95 4747.67 158.16 o 6 8 0 146.81 132.82 29.11 o 1 9 0 563.82 588.54 21.87 o 3 9 0 470.30 483.28 27.38 o 5 9 0 386.59 390.59 24.71 o 7 9 0 193.03 183.33 48.63 o 0 10 0 160.44 115.82 17.47 o 2 10 0 0.11 -9.13 11.33 o 4 10 0 28.30 25.34 20.62 o 6 10 0 3.15 14.16 20.14 o 1 11 0 566.78 655.89 22.73 o 3 11 0 662.65 722.01 31.32 o 5 11 0 207.74 232.43 32.42 o 0 12 0 1206.79 1253.92 45.95 o 2 12 0 357.71 358.17 31.79 o 4 12 0 982.61 1049.65 59.17 o 6 12 0 87.96 94.26 29.74 o 1 13 0 188.48 175.73 14.97 o 3 13 0 84.17 50.99 25.34 o 5 13 0 103.21 116.77 26.75 o 0 14 0 21.36 33.83 19.20 o 2 14 0 0.12 3.62 13.38 o 4 14 0 48.21 2.68 26.91 o 1 15 0 78.23 111.15 31.47 o 3 15 0 81.08 65.94 32.10 o 0 16 0 244.15 209.77 44.06 o 2 16 0 26.47 3.46 24.08 o 1 17 0 40.16 30.37 35.72 o 1 0 1 33051.72 25649.65 433.86 o 3 0 1 11024.48 10107.51 292.78 o 5 0 1 4629.31 4387.16 129.02 o 7 0 1 3278.40 3569.17 61.13 o -8 1 1 558.16 686.67 52.56 o -6 1 1 848.89 876.15 23.58 o -4 1 1 11256.24 10072.44 224.36 o -2 1 1 68.35 65.44 10.23 o 2 1 1 21.59 25.67 4.97 o 4 1 1 10953.13 10136.88 635.06 o 6 1 1 880.18 927.76 23.98 o 8 1 1 542.27 655.51 45.48 o -7 2 1 97.71 90.17 25.81 o -5 2 1 510.45 519.00 26.91 o -3 2 1 1026.15 1035.80 41.86 o -1 2 1 3252.31 3527.61 89.89 o 1 2 1 3245.29 3569.13 91.41 o 3 2 1 1009.37 1134.00 46.27 o 5 2 1 511.78 480.92 27.07 o 7 2 1 96.95 69.40 26.44 o -8 3 1 485.58 444.57 45.95 o -6 3 1 1036.22 1033.60 36.04 o -4 3 1 6379.61 6496.35 261.08 o -2 3 1 691.02 753.33 30.69 o 0 3 1 29823.85 39692.71 368.09 o 2 3 1 533.98 559.13 18.25 o 4 3 1 6364.45 6545.14 261.70 o 6 3 1 1025.67 1082.23 39.66 o 8 3 1 495.06 474.00 49.10 o -7 4 1 2247.18 2493.83 77.43 o -5 4 1 2399.89 2495.72 87.34 o -3 4 1 10620.15 9566.62 357.39 o -1 4 1 13796.80 13910.96 543.47 o 1 4 1 13542.42 13914.30 803.21 o 3 4 1 10678.30 9369.60 351.72 o 5 4 1 2338.96 2344.01 79.63 o 7 4 1 2274.26 2572.83 77.43 o -8 5 1 363.75 318.20 39.18 o -6 5 1 329.24 375.48 27.54 o -4 5 1 5578.17 5215.52 219.22 o -2 5 1 1436.91 1434.26 59.01 o 0 5 1 35034.29 36452.98 390.58 o 2 5 1 1547.60 1571.33 59.80 o 4 5 1 5505.95 5454.41 220.32 o 6 5 1 331.14 357.70 28.01 o 8 5 1 357.26 368.24 40.29 o -7 6 1 43.12 68.46 24.23 o -5 6 1 200.27 182.08 19.83 o -3 6 1 645.91 704.38 31.32 o -1 6 1 644.59 751.37 22.37 o 1 6 1 658.22 798.03 49.18 o 3 6 1 621.96 621.14 27.22 o 5 6 1 207.77 178.61 20.30 o 7 6 1 42.68 30.37 28.01 o -6 7 1 575.06 623.65 40.29 o -4 7 1 3130.67 3005.28 108.58 o -2 7 1 1378.19 1286.96 55.39 o 0 7 1 13753.95 15597.12 534.11 o 2 7 1 1458.27 1397.28 60.74 o 4 7 1 3092.75 2983.72 94.58 o 6 7 1 550.69 548.90 42.49 o -7 8 1 669.91 726.73 51.93 o -5 8 1 1065.26 1181.05 39.66 o -3 8 1 5467.08 5337.96 198.60 o -1 8 1 3482.21 3842.75 139.35 o 1 8 1 3516.17 3829.74 177.28 o 3 8 1 5474.51 5548.99 212.92 o 5 8 1 1020.37 1136.52 38.56 o 7 8 1 671.73 771.74 56.65 o -6 9 1 90.78 132.35 35.25 o -4 9 1 1684.98 1660.09 53.51 o -2 9 1 586.91 513.65 28.80 o 0 9 1 2295.71 2571.28 60.79 o 2 9 1 534.99 483.60 25.81 o 4 9 1 1698.24 1698.17 54.29 o 6 9 1 102.70 118.18 28.96 o -7 10 1 11.69 -10.39 26.12 o -5 10 1 13.76 6.14 18.57 o -3 10 1 269.93 220.16 22.66 o -1 10 1 190.53 179.58 14.11 o 1 10 1 205.39 210.89 18.33 o 3 10 1 268.98 287.04 24.39 o 5 10 1 12.55 24.55 18.73 o 7 10 1 10.40 0.00 23.61 o -6 11 1 95.58 183.96 32.58 o -4 11 1 1025.98 1108.04 36.82 o -2 11 1 611.27 664.88 30.69 o 0 11 1 1724.94 1784.52 43.36 o 2 11 1 567.27 593.75 30.69 o 4 11 1 1038.21 1066.02 36.67 o 6 11 1 94.58 150.44 40.76 o -5 12 1 248.39 251.79 44.54 o -3 12 1 582.39 575.50 30.69 o -1 12 1 1275.92 1309.55 32.12 o 1 12 1 1284.82 1307.61 51.14 o 3 12 1 574.04 534.90 31.00 o 5 12 1 252.21 251.79 42.33 o -4 13 1 151.28 151.07 38.24 o -2 13 1 56.43 42.65 17.63 o 0 13 1 444.17 423.71 20.98 o 2 13 1 62.29 48.15 15.26 o 4 13 1 152.84 102.76 40.60 o -5 14 1 1.57 -3.78 17.00 o -3 14 1 24.05 31.79 24.23 o -1 14 1 30.26 31.23 17.94 o 1 14 1 30.68 -3.35 13.86 o 3 14 1 23.57 30.06 24.71 o 5 14 1 1.35 -5.19 17.47 o -4 15 1 142.72 208.99 49.89 o -2 15 1 84.47 81.83 27.85 o 0 15 1 199.34 193.67 46.27 o 2 15 1 81.66 61.06 36.98 o 4 15 1 147.76 161.30 38.56 o -3 16 1 50.32 53.98 28.48 o -1 16 1 113.93 79.94 38.40 o 1 16 1 113.56 112.68 44.54 o 3 16 1 50.55 67.83 31.79 o 0 17 1 60.24 63.18 59.09 o 2 0 2 3703.64 3246.68 149.66 o 4 0 2 14308.90 13972.64 387.13 o 6 0 2 1556.22 1576.68 54.29 o 8 0 2 1082.55 1197.11 62.48 o -7 1 2 1474.98 1568.03 59.17 o -5 1 2 2924.97 2972.86 97.73 o -3 1 2 7443.99 5911.25 235.74 o -1 1 2 48637.98 48807.25 1187.11 o 1 1 2 50824.32 50345.15 2439.69 o 3 1 2 7467.68 6563.23 251.48 o 5 1 2 2803.05 2675.12 96.94 o 7 1 2 1532.74 1620.11 59.80 o -8 2 2 53.93 41.39 25.02 o -6 2 2 216.16 234.79 19.20 o -4 2 2 20.27 19.20 15.58 o -2 2 2 1274.89 1259.27 52.25 o -7 3 2 1297.57 1291.37 57.75 o -5 3 2 2594.28 2320.09 79.94 o -3 3 2 6660.33 5924.63 260.13 o -1 3 2 15403.99 14570.96 292.39 o 1 3 2 15060.49 15238.83 294.28 o -8 4 2 953.94 914.31 59.49 o -6 4 2 1246.05 1329.30 42.49 o -4 4 2 12715.18 11764.91 323.08 o -2 4 2 5519.28 5351.81 232.43 o 0 4 2 49402.87 46074.67 547.64 o -7 5 2 942.25 997.09 53.35 o -5 5 2 636.68 698.40 31.00 o -3 5 2 3482.36 3274.38 125.27 o -1 5 2 3792.75 4312.38 211.19 o 1 5 2 3973.64 4479.35 207.73 o -8 6 2 87.91 49.41 28.96 o -6 6 2 64.74 32.26 19.04 o -4 6 2 224.31 225.51 19.83 o -2 6 2 186.61 194.19 17.63 o 0 6 2 2374.80 2532.38 94.11 o -7 7 2 554.77 571.25 46.42 o -5 7 2 770.18 791.25 32.42 o -3 7 2 2184.87 2202.54 79.79 o -1 7 2 5020.35 5023.69 177.98 o 1 7 2 5231.74 5071.06 174.05 o -6 8 2 478.05 530.49 49.26 o -4 8 2 5139.09 5308.37 159.41 o -2 8 2 802.34 894.49 33.68 o 0 8 2 12978.64 12837.22 370.92 o -7 9 2 234.51 285.47 36.51 o -5 9 2 262.19 238.41 21.24 o -3 9 2 1750.53 1769.30 63.58 o -1 9 2 1261.89 1241.96 44.54 o 1 9 2 1232.14 1198.52 55.71 o -6 10 2 41.92 36.35 23.61 o -4 10 2 242.76 206.47 23.13 o -2 10 2 29.27 -11.02 11.02 o 0 10 2 7.00 -11.80 13.69 o -5 11 2 257.94 286.73 38.08 o -3 11 2 967.91 996.78 37.45 o -1 11 2 1132.64 1198.05 43.59 o 1 11 2 1200.84 1393.97 48.47 o -6 12 2 124.99 139.27 43.28 o -4 12 2 759.53 741.21 52.25 o -2 12 2 136.75 127.31 20.30 o 0 12 2 2698.41 2868.99 117.08 o -5 13 2 47.69 121.80 37.93 o -3 13 2 137.49 146.51 33.05 o -1 13 2 208.69 217.96 24.39 o 1 13 2 203.22 218.11 22.98 o -4 14 2 34.17 -9.44 22.50 o -2 14 2 6.90 7.55 15.89 o 0 14 2 28.18 -10.86 16.68 o -3 15 2 144.60 111.10 42.02 o -1 15 2 121.71 112.36 28.17 o 1 15 2 124.47 138.17 29.59 o -2 16 2 48.20 18.25 26.75 o 0 16 2 195.25 169.01 39.81 o -1 17 2 21.26 32.58 28.17 o 1 0 3 30478.04 25085.63 300.73 o 3 0 3 13228.41 13140.79 362.89 o 5 0 3 2432.90 2395.94 80.26 o 7 0 3 2629.64 2797.39 78.68 o -8 1 3 605.06 685.18 57.28 o -6 1 3 930.66 991.90 33.83 o -4 1 3 10988.99 10019.69 309.70 o -2 1 3 7604.53 7457.88 217.96 o 0 1 3 41337.80 27844.11 186.44 o 2 1 3 8075.56 7599.19 233.06 o 4 1 3 10714.42 9592.43 318.36 o 6 1 3 978.45 969.24 42.49 o 8 1 3 588.24 658.43 56.50 o -7 2 3 383.50 345.11 37.30 o -5 2 3 1288.38 1279.41 50.99 o -3 2 3 1086.37 1001.97 48.31 o -1 2 3 630.62 648.52 27.07 o 1 2 3 631.01 710.21 28.96 o -8 3 3 703.83 643.01 50.83 o -6 3 3 973.01 960.74 34.94 o -4 3 3 10512.19 10634.84 309.86 o -2 3 3 3140.91 2705.17 100.87 o 0 3 3 69621.79 82636.53 639.39 o -7 4 3 1618.65 1731.22 64.52 o -5 4 3 3728.85 4024.40 154.06 o -3 4 3 15153.04 14356.31 404.60 o -1 4 3 18251.10 17253.47 380.05 o 1 4 3 18118.11 19335.93 373.44 o -8 5 3 310.68 245.02 39.50 o -6 5 3 569.20 638.29 29.27 o -4 5 3 3302.53 3455.04 116.30 o -2 5 3 272.84 282.63 16.37 o 0 5 3 9781.50 10654.67 297.90 o -7 6 3 87.94 129.67 26.91 o -5 6 3 351.33 352.66 26.28 o -3 6 3 1522.95 1550.09 72.23 o -1 6 3 617.85 734.44 36.04 o 1 6 3 629.78 775.83 27.38 o -6 7 3 447.12 459.20 40.92 o -4 7 3 3631.89 3282.56 140.06 o -2 7 3 411.33 404.75 25.65 o 0 7 3 8964.96 8263.61 339.76 o -7 8 3 829.65 862.70 68.30 o -5 8 3 1180.46 1219.14 39.97 o -3 8 3 2448.25 2209.15 76.32 o -1 8 3 6150.38 6702.03 183.81 o 1 8 3 6185.51 7068.70 261.39 o -6 9 3 286.12 220.47 35.57 o -4 9 3 971.06 1038.01 39.81 o -2 9 3 356.98 331.26 23.29 o 0 9 3 3291.73 3414.91 132.98 o -7 10 3 25.13 58.70 31.32 o -5 10 3 19.46 13.85 19.04 o -3 10 3 161.50 172.00 20.46 o -1 10 3 854.09 854.51 35.88 o 1 10 3 856.34 890.39 40.13 o -6 11 3 145.57 197.03 34.78 o -4 11 3 693.58 702.18 46.42 o -2 11 3 477.64 532.69 28.64 o 0 11 3 1881.14 1797.78 68.77 o -5 12 3 261.25 274.61 41.39 o -3 12 3 700.69 625.70 33.36 o -1 12 3 571.63 560.08 34.15 o 1 12 3 534.19 596.27 31.32 o -4 13 3 185.27 184.75 35.57 o -2 13 3 58.00 53.35 22.35 o 0 13 3 466.60 467.54 28.33 o -5 14 3 12.34 13.85 28.48 o -3 14 3 23.68 -17.94 17.94 o -1 14 3 34.01 29.11 19.20 o 1 14 3 37.09 35.41 23.45 o -4 15 3 102.12 130.30 45.79 o -2 15 3 81.29 68.61 30.21 o 0 15 3 161.60 206.94 42.80 o -3 16 3 109.32 67.51 39.66 o -1 16 3 121.24 75.69 38.08 o 0 17 3 31.48 52.88 38.71 o 2 0 4 17597.91 15941.96 320.40 o 4 0 4 12166.15 11829.27 347.16 o 6 0 4 1653.74 1568.34 52.40 o 8 0 4 1117.18 1361.08 64.21 o -7 1 4 1091.81 1095.76 52.56 o -5 1 4 3107.22 2901.41 92.53 o -3 1 4 7561.92 7284.30 260.29 o -1 1 4 17359.00 20320.44 549.22 o 1 1 4 16749.56 20020.86 905.27 o 3 1 4 7889.70 7044.94 269.42 o 5 1 4 3026.24 2897.01 98.99 o 7 1 4 1147.46 1315.45 58.07 o -8 2 4 242.01 283.89 36.04 o -6 2 4 1178.68 1175.70 41.70 o -4 2 4 3650.03 3778.27 129.51 o -2 2 4 2526.87 2260.45 87.18 o 0 2 4 13726.18 20706.15 294.12 o -7 3 4 897.71 988.59 57.44 o -5 3 4 3257.21 3259.27 142.42 o -3 3 4 5811.83 5712.65 250.69 o -1 3 4 14800.02 16362.29 325.44 o 1 3 4 15519.44 18164.32 332.36 o -8 4 4 871.97 832.80 56.02 o -6 4 4 1646.67 1743.81 72.08 o -4 4 4 6494.39 5709.03 223.31 o -2 4 4 9197.40 8116.78 304.67 o 0 4 4 14425.59 12411.07 290.19 o -7 5 4 624.49 737.43 49.10 o -5 5 4 1659.10 1694.08 61.22 o -3 5 4 4624.62 4567.16 148.71 o -1 5 4 7184.75 7652.38 272.56 o 1 5 4 7307.41 8426.33 281.06 o -8 6 4 163.86 162.56 29.59 o -6 6 4 404.28 384.30 23.61 o -4 6 4 442.13 405.54 25.81 o -2 6 4 979.63 1060.04 42.17 o 0 6 4 2033.56 2396.42 101.50 o -7 7 4 526.95 601.15 57.28 o -5 7 4 1482.23 1554.49 52.25 o -3 7 4 2268.36 2180.51 84.66 o -1 7 4 4454.86 4267.69 152.02 o 1 7 4 4584.62 4661.11 157.05 o 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